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# Single Spin Asymmetry in Open Charm Photoproduction and Decay as a Test of pQCD

## I  Introduction

In the framework of perturbative QCD, the basic spin-averaged characteristics of heavy flavor hadro-, photo- and electroproduction are known exactly up to the next-to-leading order (NLO). During the last ten years, these NLO results have been widely used for a phenomenological description of available data (for a review see 1 ). At the same time, the key question remains open: How to test the applicability of QCD at fixed order to heavy quark production? The problem is twofold. On the one hand, the NLO corrections are large; they increase the leading order (LO) predictions for both charm and bottom production cross sections by approximately a factor of two. For this reason, one could expect that higher-order corrections, as well as nonperturbative contributions, can be essential, especially for the $`c`$-quark case. On the other hand, it is very difficult to compare pQCD predictions for spin-averaged cross sections with experimental data directly, without additional assumptions, because of a high sensivity of the theoretical calculations to standard uncertainties in the input QCD parameters. The total uncertainties associated with the unknown values of the heavy quark mass, $`m_Q`$, the factorization and renormalization scales, $`\mu _F`$ and $`\mu _R`$, $`\mathrm{\Lambda }_{QCD}`$ and the parton distribution functions are so large that one can only estimate the order of magnitude of the pQCD predictions for total cross sections at fixed target energies 2 ; 3 .

In recent years, the role of higher-order corrections has been extensively investigated in the framework of the soft gluon resummation formalism. For a review see Ref.4 . Formally resummed cross sections are ill-defined due to the Landau pole contribution, and a few prescriptions have been proposed to avoid the renormalon ambiguities 5 ; 6 ; 7 . Unfortunately, numerical predictions for the heavy quark production cross sections can depend significantly on the choice of resummation prescription 8 . Another open question, also closely related to convergence of the perturbative series, is the role of subleading contributions which are not, in principle, under control of the resummation procedure 8 ; 8L .

For this reason, it is of special interest to study those observables that are well-defined in pQCD. An nontrivial example of such an observable is proposed in 9 ; 10 , where the charm and bottom production by linearly polarized photons,

$$\gamma ^{}+NQ+X[\overline{Q}],$$
(1)
was considered111The well-known examples are the shapes of differential cross sections of heavy flavor production which are sufficiently stable under radiative corrections.. In particular, the single spin asymmetry (SSA) parameter, $`A_Q(p_{QT})`$, which measures the parallel-perpendicular asymmetry in the quark azimuthal distribution,

$$\frac{\text{d}^2\sigma _Q}{\text{d}p_{QT}\text{d}\phi _Q}(p_{QT},\phi _Q)=\frac{1}{2\pi }\frac{\text{d}\sigma _Q^{\mathrm{unp}}}{\text{d}p_{QT}}(p_{QT})\left[1+A_Q(p_{QT})𝒫_\gamma \mathrm{cos}2\phi _Q\right],$$
(2)
where

$$A_Q(p_{QT})=\frac{1}{𝒫_\gamma }\frac{\text{d}^2\sigma _Q(p_{QT},\phi _Q=0)\text{d}^2\sigma _Q(p_{QT},\phi _Q=\pi /2)}{\text{d}^2\sigma _Q(p_{QT},\phi _Q=0)+\text{d}^2\sigma _Q(p_{QT},\phi _Q=\pi /2)},$$
(3)
has been calculated. In (2) and (3), $`\frac{\text{d}\sigma _Q^{\mathrm{unp}}}{\text{d}p_{QT}}`$ is the unpolarized cross section, d$`{}_{}{}^{2}\sigma _{Q}^{}(p_{QT},\phi _Q)=\frac{\text{d}^2\sigma _Q}{\text{d}p_{QT}\text{d}\phi _Q}(p_{QT},\phi _Q)`$, $`𝒫_\gamma `$ is the degree of linear polarization of the incident photon beam and $`\phi _Q`$ is the angle between the beam polarization direction and the observed quark transverse momentum, $`p_{QT}`$. The following remarkable properties of the SSA, $`A_Q(p_{QT})`$, have been observed 9 :

* The azimuthal asymmetry (3) is of leading twist; in a wide kinematical region, it is predicted to be about $`0.2`$ for both charm and bottom quark production.
* At energies sufficiently above the production threshold, the LO predictions for $`A_Q(p_{QT})`$ are insensitive (to within few percent) to uncertainties in the QCD input parameters.
* Nonperturbative corrections to the $`b`$-quark azimuthal asymmetry are negligible. Because of the smallness of the $`c`$-quark mass, the analogous corrections to $`A_c(p_{QT})`$ are larger; they are of the order of $`20\%`$.

In Ref. 10 , radiative corrections to the integrated cross section,

$$\frac{\text{d}\sigma _Q}{\text{d}\phi _Q}(S,\phi _Q)=\frac{\sigma _Q^{\text{unp}}(S)}{2\pi }[1+A_Q(S)𝒫_\gamma \mathrm{cos}2\phi _Q],$$
(4)
have been investigated in the soft-gluon approximation. (In Eq. (4), $`\sqrt{S}`$ is the center-of-mass energy of the process (1)). Calculations 10  indicate a high perturbative stability of the pQCD predictions for $`A_Q(S)`$. In particular,

* At the next-to-leading logarithmic (NLL) level, the NLO and NNLO predictions for $`A_Q(S)`$ affect the LO results by less than $`1\%`$ and $`2\%`$, respectively.
* Computations of the higher order contributions (up to the 6th order in $`\alpha _s`$) to the NLL accuracy lead only to a few percent corrections to the Born result for $`A_Q(S)`$. This implies that large soft-gluon contributions to the spin-dependent and unpolarized cross sections cancel each other in Eq. (3) with a good accuracy.

Therefore, contrary to the production cross sections, the single spin asymmetry in heavy flavor photoproduction is an observable quantitatively well defined in pQCD: it is stable, both parametrically and perturbatively, and insensitive to nonperturbative corrections. Measurements of the SSA in bottom photoproduction would provide an ideal test of pQCD. Data on the D-meson azimuthal distribution would make it possible to clarify the role of subleading twist contributions 9 ; B2 .

Concerning the experimental aspects, the azimuthal asymmetry in charm photoproduction can be measured at SLAC where a coherent bremsstrahlung beam of linearly polarized photons with energies up to 40 GeV will be available soon 11 . In the approved experiments E160 and E161, charm production will be investigated using the spectra of decay muons:

$$\gamma ^{}+Nc+X[\overline{c}]\mu ^++X.$$
(5)
In this paper, we analyze the possibility to measure the SSA in heavy quark photoproduction using the decay lepton spectra. We calculate the SSA in the decay lepton azimuthal distribution:

$$\frac{\text{d}^2\sigma _{\mathrm{}}}{\text{d}p_\mathrm{}T\text{d}\phi _{\mathrm{}}}(p_\mathrm{}T,\phi _{\mathrm{}})=\frac{1}{2\pi }\frac{\text{d}\sigma _{\mathrm{}}^{\mathrm{unp}}}{\text{d}p_\mathrm{}T}(p_\mathrm{}T)\left[1+A_{\mathrm{}}(p_\mathrm{}T)𝒫_\gamma \mathrm{cos}2\phi _{\mathrm{}}\right],$$
(6)
where $`\phi _{\mathrm{}}`$ is the angle between the photon polarization direction and the decay lepton transverse momentum, $`p_\mathrm{}T`$. Our main results can be formulated as follows:

* The SSA transferred from the decaying $`c`$-quark to the decay muon is large in the SLAC kinematics; the ratio $`A_{\mathrm{}}(p_T)/A_c(p_T)`$ is about $`90\%`$ for $`p_T>`$1 GeV.
* pQCD predictions for $`A_{\mathrm{}}(p_\mathrm{}T)`$ are also stable, both perturbatively and parametrically.
* Nonperturbative corrections to $`A_{\mathrm{}}(p_\mathrm{}T)`$ due to the gluon transverse motion in the target and the $`c`$-quark fragmentation are small; they are about $`10\%`$ for $`p_\mathrm{}T>`$1 GeV.
* The SSA in Eq. (6) depends weakly on theoretical uncertainties in the charm semileptonic decays222For a review see Ref. 21 ., $`c\mathrm{}^+\nu _{\mathrm{}}X_q`$ $`(q=d,s)`$. In particular,

+ Contrary to the the production cross sections, the asymmetry $`A_{\mathrm{}}(p_\mathrm{}T)`$ is practically insensitive to the unobserved stange quark mass, $`m_s`$, for $`p_\mathrm{}T>`$1 GeV.
    + The bound state effects due to the Fermi motion of the $`c`$-quark inside the $`D`$-meson have only a small impact on $`A_{\mathrm{}}(p_\mathrm{}T)`$, in practically the whole region of $`p_\mathrm{}T`$.

We conclude that the SSA in the decay lepton azimuthal distribution (6) is also well-defined in the framework of perturbation theory and can be used as a good test of pQCD applicability to open charm production.

The paper is organized as follows. In Section 2 we analyze the properties of the decay lepton azimuthal distribution at leading order. We also give the physical explanation of the fact that pQCD predictions for the SSA are approximately the same at LO and at NLO. The details of our calculations of radiative corrections are too long to be presented in this paper; they will be reported separately in a forthcoming publication 14 . In Section 3 we discuss the nonperturbative contributions to $`A_{\mathrm{}}(p_\mathrm{}T)`$ caused by the Peterson fragmentation, the $`k_T`$-kick and the Fermi motion of the heavy quark inside the heavy hadron. Section 4 contains experimental considerations. We discuss the conditions needed to measure the SSA at SLAC, estimate background contributions and expected errors.

## II pQCD Predictions for SSA

### II.1 Partonic Cross Sections

At the Born level, the only partonic subprocess which is responsible for the reaction (5) is the heavy quark production by photon-gluon fusion,

$$\gamma ^{}(k_\gamma )+g(k_g)Q(p_Q)+\overline{Q}(p_{\overline{Q}})\mathrm{}(p_{\mathrm{}})+\nu _{\mathrm{}}+q+\overline{Q},$$
(7)
with subsequent decay $`c\mathrm{}^+\nu _{\mathrm{}}q`$ $`(q=d,s)`$ in the charm case and $`b\mathrm{}^{}\overline{\nu }_{\mathrm{}}q`$ $`(q=u,c)`$ in the bottom one. To calculate distributions of final particles appearing in a process of production and subsequent decay, it is useful to adopt the narrow-width approximation,

$$\frac{1}{\left(p_Q^2m_Q^2\right)^2+\mathrm{\Gamma }_Q^2m_Q^2}\frac{\pi }{\mathrm{\Gamma }_Qm_Q}\delta \left(p_Q^2m_Q^2\right),$$
(8)
with $`\mathrm{\Gamma }_Q`$ the total width of the heavy quark. Corrections to this approximation are negligibly small in both charm and bottom cases since they have a relative size $`𝒪(\mathrm{\Gamma }_Q/m_Q)`$.

In the case of the linearly polarized photon, the heavy quark produced in the reaction (7) is unpolarized. For this reason, the single-inclusive cross section for the decay lepton production in (7) is a simple convolution:

$$E_{\mathrm{}}\frac{\text{d}^3\widehat{\sigma }_{\mathrm{}}}{\text{d}^3p_{\mathrm{}}}(\stackrel{}{p}_{\mathrm{}})=\frac{1}{\mathrm{\Gamma }_Q}\frac{\text{d}^3p_Q}{E_Q}\frac{E_Q\text{d}^3\widehat{\sigma }_Q}{\text{d}^3p_Q}(\stackrel{}{p}_Q)\frac{E_{\mathrm{}}\text{d}^3\mathrm{\Gamma }_{\mathrm{sl}}}{\text{d}^3p_{\mathrm{}}}(p_{\mathrm{}}p_Q).$$
(9)
At leading order, $`𝒪(\alpha _{em}\alpha _s)`$, the $`\phi _Q`$-dependent cross section for heavy flavor production,

$`{\displaystyle \frac{E_Q\text{d}^3\widehat{\sigma }_Q}{\text{d}^3p_Q}}(\stackrel{}{p}_Q)`$ $``$ $`{\displaystyle \frac{2s\text{d}^3\widehat{\sigma }_Q}{\text{d}u_1\text{d}t_1\text{d}\phi _Q}}(s,t_1,u_1,\phi _Q)`$ (10)
$`=`$ $`{\displaystyle \frac{1}{\pi s}}\left[B_Q(s,t_1,u_1)+\mathrm{\Delta }B_Q(s,t_1,u_1)𝒫_\gamma \mathrm{cos}2\phi _Q\right],`$
is given by 9 ; A0

$$B_Q(s,t_1,u_1)=\pi e_Q^2\alpha _{em}\alpha _s\left[\frac{t_1}{u_1}+\frac{u_1}{t_1}+\frac{4m_Q^2s}{t_1u_1}\left(1\frac{m_Q^2s}{t_1u_1}\right)\right]\delta \left(s+t_1+u_1\right),$$
(11)
$$\mathrm{\Delta }B_Q(s,t_1,u_1)=\pi e_Q^2\alpha _{em}\alpha _s\left[\frac{4m_Q^2s}{t_1u_1}\left(1\frac{m_Q^2s}{t_1u_1}\right)\right]\delta \left(s+t_1+u_1\right),$$
(12)
with $`e_Q`$ the quark charge in units of electromagnetic coupling constant. The corresponding partonic kinematical variables are

$`u_1`$ $`=`$ $`\left(k_\gamma p_Q\right)^2m_Q^2=E_Q\sqrt{s}(1\alpha \mathrm{cos}\theta _Q),s=\left(k_\gamma +k_g\right)^2,`$
$`t_1`$ $`=`$ $`\left(k_gp_Q\right)^2m_Q^2=E_Q\sqrt{s}(1+\alpha \mathrm{cos}\theta _Q),\alpha =\sqrt{1m_Q^2/E_Q^2},`$ (13)
with $`\theta _Q`$ and $`E_Q`$ the heavy quark polar angle and energy in the $`\gamma g`$ center-of-mass system.

At the tree level, the invariant width of the semileptonic decay $`Q\mathrm{}\nu _{\mathrm{}}X_q`$ can be written as

$$\frac{E_{\mathrm{}}\text{d}^3\mathrm{\Gamma }_{\mathrm{sl}}}{\text{d}^3p_{\mathrm{}}}(x)I_{\mathrm{sl}}(x)=\frac{G_F^2m_Q^3}{(2\pi )^4}\frac{x\left(1x\delta ^2\right)^2}{1x}\times \{\genfrac{}{}{0pt}{}{\left|V_{CKM}\right|^2,Q=c}{\frac{\left|V_{CKM}\right|^2}{6(1x)}(32x+\delta ^2\frac{3x}{1x}),Q=b}$$
(14)
Here $`V_{CKM}`$ denotes the corresponding element of the Cabbibo-Kobayashi–Maskawa matrix, $`G_F`$ is the Fermi constant, $`\delta =m_q/m_Q`$ and

$$x=\frac{2(p_{\mathrm{}}p_Q)}{m_Q^2}=\frac{2E_{\mathrm{}}E_Q}{m_Q^2}(1\alpha \mathrm{cos}\theta _\mathrm{}Q),$$
(15)
where $`E_{\mathrm{}}`$ is the lepton energy and $`\theta _\mathrm{}Q`$ is the angle between the lepton and heavy quark momenta in the $`\gamma g`$ center-of-mass system.

To perform the angular integrations in Eq. (9), we use the cosine theorem:

$$\mathrm{cos}\theta _Q=\mathrm{cos}\theta _{\mathrm{}}\mathrm{cos}\theta _\mathrm{}Q\mathrm{sin}\theta _{\mathrm{}}\mathrm{sin}\theta _\mathrm{}Q\mathrm{cos}\phi _\mathrm{}Q,$$
(16)
where $`\phi _\mathrm{}Q`$ is the azimuth of the lepton momentum in the frame where the third axis is directed along the heavy quark momentum. Substituting d$`{}_{}{}^{2}\mathrm{\Omega }_{Q}^{}`$d$`{}_{}{}^{2}\mathrm{\Omega }_{\mathrm{}Q}^{}=`$d$`\mathrm{cos}\theta _\mathrm{}Q`$d$`\phi _\mathrm{}Q`$ in Eq. (9), we obtain the following master formula for the decay lepton azimuthal distribution:

$`E_{\mathrm{}}{\displaystyle \frac{\text{d}^3\widehat{\sigma }_{\mathrm{}}}{\text{d}^3p_{\mathrm{}}}}(\stackrel{}{p}_{\mathrm{}})`$ $`=`$ $`{\displaystyle \frac{1}{\pi s\mathrm{\Gamma }_Q}}{\displaystyle \underset{\stackrel{~}{E}_Q}{\overset{\sqrt{s}/2}{}}}\left|\stackrel{}{p}_Q\right|\text{d}E_Q{\displaystyle \underset{\mathrm{cos}\stackrel{~}{\theta }_\mathrm{}Q}{\overset{1}{}}}\text{d}\mathrm{cos}\theta _\mathrm{}QI_{\mathrm{sl}}(x){\displaystyle \underset{0}{\overset{2\pi }{}}}\text{d}\phi _\mathrm{}Q`$
$`\times \left[B_Q(t_1,u_1)+\left(1{\displaystyle \frac{2\mathrm{sin}^2\theta _\mathrm{}Q\mathrm{sin}^2\phi _\mathrm{}Q}{\mathrm{sin}^2\theta _Q}}\right)\mathrm{\Delta }B_Q(t_1,u_1)𝒫_\gamma \mathrm{cos}2\phi _{\mathrm{}}\right],`$
where the limits of integration are given by

$$\mathrm{cos}\stackrel{~}{\theta }_\mathrm{}Q=\mathrm{max}[1,\frac{1}{\alpha }\left(1\frac{m_Q^2(1\delta ^2)}{2E_{\mathrm{}}E_Q}\right)]$$
(18)
and

$$\stackrel{~}{E}_Q=\frac{m_Q}{\sqrt{1\mathrm{max}^2[\stackrel{~}{\alpha },0]}},\stackrel{~}{\alpha }=\frac{4E_{\mathrm{}}^2m_Q^2(1\delta ^2)}{4E_{\mathrm{}}^2+m_Q^2(1\delta ^2)}.$$
(19)
Note that Eqs.(II.1)-(19) are applicable not only at the Born level, but also in all those cases when radiative corrections have a factorizable form (9). At the tree level, Eq.(II.1) can be simplified due to $`\delta `$-function in the Born cross sections (10) and (11).

### II.2 Hadron Level Results at LO

At the hadron level, the overall one-particle inclusive kinematical invariants of the reaction (5) are defined as

$`U`$ $`=`$ $`\left(k_\gamma p_{\mathrm{}}\right)^2=E_{\mathrm{}}\sqrt{zS}(1\mathrm{cos}\theta _{\mathrm{}}),S=\left(k_\gamma +p_N\right)^2,`$
$`T`$ $`=`$ $`\left(p_Np_{\mathrm{}}\right)^2=E_{\mathrm{}}\sqrt{S/z}(1+\mathrm{cos}\theta _{\mathrm{}}),k_g=zp_N.`$ (20)
The hadron level cross section has the form of a convolution:

$$E_{\mathrm{}}\frac{\text{d}^3\sigma _{\mathrm{}}}{\text{d}^3p_{\mathrm{}}}(S,T,U,\phi _{\mathrm{}})=\underset{z_m}{\overset{1}{}}\text{d}zg(z,\mu _F)\frac{E_{\mathrm{}}\text{d}^3\widehat{\sigma }_{\mathrm{}}}{\text{d}^3p_{\mathrm{}}}(zS,zT,U,\phi _{\mathrm{}}),$$
(21)
in which $`g(z,\mu _F)`$ is the gluon distribution function and $`\mu _F`$ is the factorization scale. The lower limit of integration in Eq. (21) can be found from the kinematical restriction $`x1\delta ^2`$. The result is:

$$z_m=\frac{4m_Q^2/S}{1\mathrm{max}^2[\beta _{},0]},$$
(22)
where

$$\beta _{}=\frac{m_Q^2(1\delta ^2)}{U}\left[1\sqrt{\left(1+\frac{U}{m_Q^2(1\delta ^2)}\right)^2+\frac{4UT}{m_Q^2S(1\delta ^2)^2}}\right].$$
(23)
Experimentally, to suppress the background contributions originating from semileptonic decays of light hadrons and Bethe-Heitler process, a cut of the lepton energy in the reaction (5) is usually used 11 . For this reason, apart from the usual differential distribution,

$$\frac{\text{d}^2\sigma _{\mathrm{}}}{\text{d}p_\mathrm{}T\text{d}\phi _{\mathrm{}}}(p_\mathrm{}T,\phi _{\mathrm{}})=\underset{p_\mathrm{}T}{\overset{E_{\mathrm{},\mathrm{max}}^{}}{}}\frac{E_{\mathrm{}}\text{d}^3\sigma _{\mathrm{}}}{\text{d}^3p_{\mathrm{}}}(S,T,U,\phi _{\mathrm{}})\frac{\lambda _{}\text{d}E_{\mathrm{}}^{}}{2\sqrt{E_{\mathrm{}}^2p_\mathrm{}T^2}},$$
(24)
we consider also the quantity

$$\frac{\text{d}^2\sigma _{\mathrm{}}}{\text{d}p_\mathrm{}T\text{d}\phi _{\mathrm{}}}(E_{\mathrm{},\mathrm{cut}}^{},p_\mathrm{}T,\phi _{\mathrm{}})=\underset{E_{\mathrm{},\mathrm{cut}}^{}}{\overset{E_{\mathrm{},\mathrm{max}}^{}}{}}\frac{E_{\mathrm{}}\text{d}^3\sigma _{\mathrm{}}}{\text{d}^3p_{\mathrm{}}}(S,T,U,\phi _{\mathrm{}})\frac{\lambda _{}\text{d}E_{\mathrm{}}^{}}{2\sqrt{E_{\mathrm{}}^2p_\mathrm{}T^2}}.$$
(25)
In Eqs. (24) and (25), $`E_{\mathrm{}}^{}`$ is the lepton energy in the lab (nucleon rest) frame,

$$E_{\mathrm{}}^{}=\frac{m_N^2T}{2m_N},$$
(26)
with the maximum value

$$E_{\mathrm{},\mathrm{max}}^{}=\frac{\sqrt{S}}{8m_N}\left(\lambda _+\sqrt{S}(1+\beta )(1\delta ^2)+\lambda _{}\sqrt{S(1+\beta )^2(1\delta ^2)^216p_\mathrm{}T^2}\right)$$
(27)
and an experimental cutoff $`E_{\mathrm{},\mathrm{cut}}^{}`$; $`\lambda _\pm =1\pm m_N^2/S`$ and $`\beta =\sqrt{14m_Q^2/S}`$.

Let us discuss the hadron level pQCD predictions for the asymmetry in azimuthal distribution of the decay lepton. In this paper, we will discuss only the charm photoproduction at the SLAC energy $`E_\gamma `$ 35 GeV, with $`E_\gamma =(Sm_N^2)/2m_N`$. Unless otherwise stated, the CTEQ5M 12  parametrization of the gluon distribution function is used. The default value of the charm quark mass is $`m_c=`$ 1.5 GeV.

Our calculations of the quantities $`A_\mu (p_T)`$ and $`A_c(p_T)`$ are given in Fig.1 by solid and dashed lines, respectively. One can see that the asymmetry transferred from the decaying $`c`$-quark to the decay muon is large in the SLAC kinematics; the ratio $`A_\mu (p_T)/A_c(p_T)`$ is about $`90\%`$ for $`p_T>`$1 GeV. Note that $`p_Tp_{QT}`$ when we consider the heavy quark production and $`p_Tp_\mathrm{}T`$ when the quantity $`A_\mu (p_\mathrm{}T)`$ is discussed.

In Fig. 2 we show the LO predictions for $`A_\mu (p_T)`$ at different values of the cutoff parameter $`E_{\mathrm{},\mathrm{cut}}^{}`$. One can see that, contrary to the production cross sections, the SSA depends weakly on $`E_{\mathrm{},\mathrm{cut}}^{}`$ over practically the whole region of $`p_T`$. This property of $`A_\mu (p_T)`$ will be especially useful in interpretation of data. In Fig. 3 we show the SSA, $`A_\mu (p_T)`$, in different intervals of the muon energy $`E_{\mathrm{}}^{}`$.

The most interesting property of the azimuthal asymmetry, closely related to fast perturbative convergence, is its parametric stability333Of course, parametric stability of the fixed-order results does not imply a fast convergence of the corresponding series. However, a fast convergent series must be parametricaly stable. In particular, it must be $`\mu _R`$\- and $`\mu _F`$-independent.. As was shown in 9 , the LO predictions for $`A_Q(p_T)`$ are insensitive (to within few percent) to standard theoretical uncertainties in the QCD input parameters: $`\mu _R`$, $`\mu _F`$, $`\mathrm{\Lambda }_{QCD}`$ and in the gluon distribution function. We have verified that the same situation takes place in the case of decay leptons too. In particular, all the CTEQ5 versions of the gluon density, as well as the MRST 13  parametrizations, lead to predictions for $`A_\mu (p_T)`$ that coincide with each other with an accuracy of better than 1-2$`\%`$.

The main source of uncertainties in the LO predictions for both $`A_c(p_T)`$ and $`A_\mu (p_T)`$ is the charm quark mass. The dependence of $`p_T`$-spectra on the variation of $`m_c`$ is shown in Fig. 4 and Fig. 5 for $`A_c(p_T)`$ and $`A_\mu (p_T)`$, respectively. One can see that changes of the charm quark mass in the interval $`1.3<m_c<1.7`$ GeV affect the quantity $`A_c(p_T)`$ by less than 20% at $`p_T<2.5`$ GeV. Analogous changes of $`m_c`$ lead to $`20\%`$ variations of $`A_\mu (p_T)`$ at $`1<p_T<2.5`$ GeV.

We have also analyzed the dependence of the SSA in the lepton distribution on the unobserved strange quark mass, $`m_s`$. Fig. 5 shows that the LO predictions for $`A_\mu (p_T)`$ are practically independent of $`\delta =m_s/m_c`$ at $`p_T>`$1 GeV.

### II.3 Radiative Corrections

In Ref. 10 , radiative corrections to the SSA in heavy quark production by linearly polarized photons have been investigated in the soft-gluon approximation. The calculations show that the azimuthal asymmetry in both charm and bottom production is practically insensitive to the soft-gluon corrections at energies of the fixed target experiments. This implies that large soft-gluon contributions to the spin-dependent and unpolarized cross sections cancel each other in Eq. (3) with a good accuracy. One can assume that the same situation takes place for the azimuthal asymmetry in the decay lepton distribution.

Our calculations of the factorizable NLO corrections to $`A_\mu (p_T)`$ show that this is really the case. We have computed both spin-dependent and unpolarized differential distributions (10) of the heavy-quark photoproduction at NLO to the next-to-leading logarithmic accuracy. The NLO corrections to the width of the heavy quark semileptonic decays are known exactly A1 ; A2 . We have found that radiative corrections to the leptonic SSA, $`A_\mu (p_T)`$, in the reaction (5) are of the order of $`1\%`$ in the SLAC kinematics.

Two main reasons are responsible for perturbative stability of the quantity $`A_\mu (p_T)`$. First, radiative corrections to the SSA in heavy quark production are small 10 . Second, the ratio $`I_{\mathrm{sl}}^{\mathrm{NLO}}(x)/I_{\mathrm{sl}}^{\mathrm{Born}}(x)`$ is a constant practically at all $`x`$, except for a narrow endpoint region $`x1`$ A2 . (Note that $`I_{\mathrm{sl}}^{\mathrm{Born}}(x)`$ is the LO invariant width of the semileptonic decay $`c\mathrm{}^+\nu _{\mathrm{}}X_q`$ given by (14) while $`I_{\mathrm{sl}}^{\mathrm{NLO}}(x)`$ is the corresponding NLO one.) The details of our NLO analysis are too long to be presented here and will be given in a separate publication 14 .

## III Nonperturbative Contributions

Let us discuss how the pQCD predictions for single spin asymmetry are affected by nonperturbative contributions due to the intrinsic transverse motion of the gluon and the hadronization of the produced heavy quark. Because of the relatively low $`c`$-quark mass, these contributions are especially important in the description of the cross section for charmed particle production 1 . At the same time, our analysis shows that nonperturbative corrections to the single spin asymmetry are not large.

### III.1 Fragmentation

Hadronization effects in heavy flavor production are usually modeled with the help of the Peterson fragmentation function 15 ,

$$D(y)=\frac{a_\epsilon }{y\left[11/y\epsilon /(1y)\right]^2},$$
(28)
where $`a_\epsilon `$ is a normalization factor and $`\epsilon _D=0.06`$ in the case of a $`D`$-meson production. The double differential distribution of a heavy meson has the form

$$\frac{\text{d}^2\sigma _D}{\text{d}p_{DT}\text{d}\phi _Q}(\stackrel{}{p}_{DT})=\underset{y_m}{\overset{1}{}}\frac{\text{d}y}{y}D(y)\frac{\text{d}^2\sigma _Q}{\text{d}p_{QT}\text{d}\phi _Q}\left(\stackrel{}{p}_{DT}/y\right),$$
(29)
where $`\frac{\text{d}^2\sigma _Q}{\text{d}p_{QT}\text{d}\phi _Q}`$ is the inclusive spectrum of the reaction (1) and $`y_m=\frac{2p_{DT}}{\beta \sqrt{S}}`$.

Our calculations of the asymmetry in a $`D`$-meson production at LO with and without the Peterson fragmentation effect are presented in Fig. 6 by dotted and solid curves, respectively. For $`p_{DT}1`$ GeV the fragmentation corrections to $`A_c(p_T)`$ are less than $`10\%`$.

Analogous corrections to the asymmetry in the decay lepton azimuthal distribution, $`A_\mu (p_T),`$ are given in Fig. 7. One can see that the effect of the fragmentation function (28) is practically negligible in the whole region of $`p_\mathrm{}T`$.

### III.2 kT Smearing

To introduce $`k_T`$ degrees of freedom, $`\stackrel{}{k}_gz\stackrel{}{k}_N+\stackrel{}{k}_T`$, one extends the integral over the parton distribution function in Eq. (21) to $`k_T`$-space,

$$\text{d}zg(z,\mu _F)\text{d}z\text{d}^2k_Tf\left(\stackrel{}{k}_T\right)g(z,\mu _F).$$
(30)
The transverse momentum distribution, $`f\left(\stackrel{}{k}_T\right)`$, is usually taken to be a Gaussian:

$$f\left(\stackrel{}{k}_T\right)=\frac{\mathrm{e}^{k_T^2/k_T^2}}{\pi k_T^2}.$$
(31)
In practice, an analytic treatment of $`k_T`$ effects is usually used. According to 16 , the $`k_T`$-smeared differential cross section of the process (1) is a 2-dimensional convolution:

$$\frac{\text{d}^2\sigma _Q^{\mathrm{kick}}}{\text{d}p_{QT}\text{d}\phi _Q}\left(\stackrel{}{p}_{QT}\right)=\text{d}^2k_T\frac{\mathrm{e}^{k_T^2/k_T^2}}{\pi k_T^2}\frac{\text{d}^2\sigma _Q}{\text{d}p_{QT}\text{d}\phi _Q}\left(\stackrel{}{p}_{QT}\frac{1}{2}\stackrel{}{k}_T\right).$$
(32)
The factor $`\frac{1}{2}`$ in front of $`\stackrel{}{k}_T`$ in the r.h.s. of Eq. (32) reflects the fact that the heavy quark carries away about one half of the initial energy in the reaction (1).

Values of the $`k_T`$-kick corrections to the asymmetry in the charm production, $`A_c(p_T)`$, are shown in Fig. 6 by dashed ($`k_T^2=0.5`$ GeV2) and dash-dotted ($`k_T^2=1`$ GeV2) curves. One can see that $`k_T`$-smearing is important only in the region of relatively low $`p_{QT}m_c`$. Note also that the fragmentation and $`k_T`$-kick effects practically cancel each other in the case of $`k_T^2=0.5`$ GeV2.

Corresponding calculations for the case of the lepton asymmetry are presented in Fig. 7. It is seen that $`A_\mu (p_T)`$ is affected by $`k_T`$-corrections systematically less than $`A_c(p_T)`$.

### III.3 Fermi Motion

The third type of nonperturbative corrections we considered can be associated with the motion of the heavy quark inside the produced (and decaying) hadron; they are commonly referred to as Fermi motion. These effects are included in the heavy-quark expansion by resumming an infinite set of leading-twist corrections into a shape function $`F\left(k_+\right)`$, where $`k_+=k_0+k_3`$ is the positive light cone component of the heavy quark residual momentum inside the heavy meson 17 ; 18 . The physical decay distributions, d$`\mathrm{\Gamma }_{\mathrm{sl}}^{(\mathrm{H})}`$, are obtained from a convolution of parton model spectra, d$`\mathrm{\Gamma }_{\mathrm{sl}}^{(\mathrm{Q})}`$, with this function. This convolution is such that, in the perturbative formula for the decay distribution, the heavy quark mass is replaced by the momentum-dependent mass $`m^{}=m_Q+`$ $`k_+`$ 19 :

$$E_{\mathrm{}}\frac{\text{d}^3\mathrm{\Gamma }_{\mathrm{sl}}^{(\mathrm{H})}}{\text{d}^3p_{\mathrm{}}}(M_H,x_H)=\underset{x_HM_H}{\overset{M_H}{}}\frac{E_{\mathrm{}}\text{d}^3\mathrm{\Gamma }_{\mathrm{sl}}^{(\mathrm{Q})}}{\text{d}^3p_{\mathrm{}}}(m^{},x_H\frac{M_H}{m^{}})F\left(m^{}\right)\text{d}m^{}.$$
(33)
The parton-level width, d$`{}_{}{}^{3}\mathrm{\Gamma }_{\mathrm{sl}}^{(\mathrm{Q})}(m_Q,x)`$, in the r.h.s of Eq.(33) is defined by Eq. (14), $`M_H`$ is the heavy meson mass and the hadron level variable $`x_H`$ is related to $`x=2(p_{\mathrm{}}p_Q)/m_Q^2`$ by $`x_H=xm_Q/M_H`$.

Some of the properties of $`F\left(k_+\right)`$ are known. The first three moments satisfy $`\mathrm{\Lambda }_0=1`$, $`\mathrm{\Lambda }_1=0`$ and $`\mathrm{\Lambda }_2=\frac{1}{3}\mu _\pi ^2`$, where $`\mu _\pi ^2`$ is the average momentum squared of the heavy quark inside the heavy meson and the moments are defined by $`\mathrm{\Lambda }_n=k_+^n=_{m_Q}^{\overline{\mathrm{\Lambda }}}`$d$`k_+k_+^nF\left(k_+\right)`$ with $`\overline{\mathrm{\Lambda }}=M_Hm_Q`$. In our calculations we use a simple two-parametric model 19 :

$$F\left(k_+\right)=N\mathrm{e}^{(1+a)\eta }(1\eta )^a;\eta =\frac{k_+}{\overline{\mathrm{\Lambda }}},$$
(34)
where the condition $`\mathrm{\Lambda }_0=1`$ fixes the normalization factor $`N`$ and the parameter $`a`$ is related to the second moment as $`\mathrm{\Lambda }_2=\frac{1}{3}\mu _\pi ^2=\overline{\mathrm{\Lambda }}^2/(1+a)`$.

Our predictions for the asymmetry $`A_\mu (p_T)`$ at different values of $`\mu _\pi ^2`$ and $`\overline{\mathrm{\Lambda }}`$ are give in Fig. 8. One can see that the bound state effects due to the Fermi motion of the heavy quark inside the heavy hadron are small in the whole region of $`p_\mathrm{}T`$. Taking into account that $`A_\mu (p_T)`$ is also practically independent of $`m_s`$ at $`p_\mathrm{}T1`$ GeV, we conclude that our predictions for the SSA in secondary lepton distribution are insensitive to the theoretical uncertainties in description of the charm semileptonic decays 21 .

## IV Experimental Considerations

The conditions needed to measure the SSA in open charm photoproduction are:

* a high intensity photon beam with energy above 30 GeV,
* a high degree of linear polarization, and
* a large acceptance spectrometer.

These conditions are similar to those of the approved E161 experiment 11  at SLAC, in which circularly polarized photons impinging on longitudinally polarized nucleons will be used to study $`\mathrm{\Delta }G(x)`$ via open charm production. To measure the SSA under consideration, target polarization is not needed, so the microwaves that polarize the planned LiD target can be turned off. Linearly polarized photons can be obtained with an appropriate choice of the diamond used to produce coherent bremsstrahlung. Two orientations of linear polarization are obtained by rotating the diamond. The SSA can be measured using high $`p_T`$ muons in the E161 spectrometer, with cuts that minimize backgrounds.

### IV.1 Photon Beam

The most important difference from E161 is the change from circular to linear polarization. The E161 experiment plans to use coherent bremsstrahlung from a diamond target to produce polarized photons. Longitudinally polarized electrons are needed for circular polarization, which is largest for large values of $`E_\gamma /E_e`$, where $`E_e`$ is the incident electron beam energy, and $`E_\gamma `$ is the resulting photon beam energy. To obtain linear polarization, the electrons can be unpolarized, and the extent of linear polarization is largest for low values of $`E_\gamma /E_e`$. For a fixed photon energy, it is therefore essential to use the highest possible value of $`E_e`$, which is about 50 GeV at SLAC. Traditionally, thin diamonds and a high degree of photon collimation are used to enhance the ratio of coherent to incoherent photons, and hence the effective polarization. To obtain a sufficient flux of photons at SLAC, it is necessary to use a relatively thick diamond (we choose 1.5 mm), and a modest collimation angle of 35 $`\mu `$r, which is several times the characteristic bremsstrahlung angle $`m_e/E_e10`$ $`\mu `$r. The photon intensity and the degree of linear polarization for a diamond orientation that produces a primary peak from the $`(02\overline{2})`$ inverse lattice point at 35 GeV are shown in Fig. 9 for the emittance and maximum intensity conditions of the SLAC electron beam. Calculations were done using a Monte Carlo simulation based on the formulas of Ref. palazzi . The flux in the region 30 to 35 GeV is about $`10^{10}`$ photons/sec. The linear polarization peaks at about 0.4, with an average value of about 0.2 in the 30 to 35 GeV region. Contributions from the higher energy peaks (from the $`(04\overline{4})`$, $`(06\overline{6})`$, etc. inverse lattice points) will be small because both the flux and polarization are considerably reduced compared to the primary coherent peak.

### IV.2 Open Charm Detection and Backgrounds

Because of the poor duty factor at SLAC, simulations made for E161 have shown that the best signal-to-background ratio is obtained by tagging open charm with one or more high transverse momentum muons. In the case of the SSA, the asymmetry rises rapidly with $`p_T`$, then becomes roughly constant for $`p_T>1`$ GeV. All background processes except $`J/\psi `$ decay decrease more rapidly with $`p_T`$ than open charm (as discussed in more detail below), therefore measuring at the highest possible $`p_T`$ will optimize signals over backgrounds. However, the open charm cross section decreases with $`p_T`$, which reduces statistical accuracy. The best compromise is for $`p_T`$ values centered at 1 GeV.

The most significant background process generating single muon with high $`p_T`$ is the decay of pions and kaons. This was simulated using PYTHIA pythia  for typical photoproduction events that were allowed to decay in a block of copper placed close to the target. Studies using GEANT indicate that an effective path length before pions and kaons are absorbed is 50 cm of copper, so this was used as the effective decay length. The rates from $`\pi ,K`$ decays are shown as the diamonds in Fig. 10 for any sign muon with $`7.5<E_\mu ^{}<10`$ GeV. They are compared with the rate of muons predicted from open charm decay as calculated using the photon-gluon fusion process in PYTHIA, scaled by a factor of two to match experimental data. The $`\pi ,K`$ decay background is lower for negative muons than for positive muons by typically 50%, so one sign will be easier to measure than the other. The rate and SSA for $`\pi ,K`$ decay muons can be measured by moving the copper absorber a significant distance from the target, thus doubling or tripling the decay rates. Measurements can also be made for $`5<E_\mu ^{}<7.5`$ GeV, with somewhat larger relative backgrounds from $`\pi ,K`$ decays. In the interesting range $`0.8<p_T<1.2`$ GeV, $`\pi `$ and $`K`$ decays become dominant below $`E_\mu ^{}4`$ GeV, making experimental measurements difficult in this energy region.

Another significant process is wide-angle muon pair production from the target nuclei (Li and D). The rates calculated using Ref. tsai  are shown as the crosses in Fig. 10. The rates are for events in which only one of the two muons from the Bethe-Heitler pair is detected in the proposed E161 spectrometer. Events in which both muons would be detected can be vetoed in the data analysis, reducing the Bethe-Heitler background by about a factor of two. The remaining background is well below the open charm rate. It can be calculated quite accurately, and reliable corrections applied to the data.

Backgrounds from the decay of vector mesons are relatively unimportant for $`p_T1`$ GeV, and can be measured using the approximately 50% of events in which both muons are detected in the spectrometer.

The final background is from $`J/\psi `$ decay, for which the typical $`p_T`$ peaks around 1.5 GeV. Fortunately, most of the time the second muon is detected in the E161 spectrometer, so the background only becomes large for $`p_T>1.3`$ GeV and $`E_\mu ^{}>10`$ GeV, and can be measured using the large sample of events in which both muons are detected.

In summary, in the optimal case of negative muons with $`7.5<E_\mu ^{}<10`$ GeV and $`p_T>0.9`$ GeV, the signal-to-background ratio is estimated to be about 3:1, leading to an effective dilution factor of about 1.3, equivalent to a factor of 1.6 more running time than is needed in the absence of backgrounds. This estimate relies crucially on the open charm cross section as a function of $`p_T`$, which is poorly known at present (factor of two uncertainties). Thus, the relative background situation could be better or worse, depending on what open charm cross sections are measured in the experiment.

### IV.3 Projected Errors

The cross section for producing negative muons from open charm decays with $`7.5<E_\mu ^{}<10`$ GeV and $`p_T>0.9`$ GeV is approximately 0.2 to 0.5 nb at $`E_\gamma =35`$ GeV, as estimated using the PYTHIA Monte Carlo. If we assume the E161 luminosity, i.e. a flux of $`10^{10}`$ photons per second, a 1.6 gm/cm2 target, and a spectrometer acceptance of about 50% for the events of interest, the open charm rate is of order 100,000 events per day. For an average linear polarization of 0.2, a statistical error of about 0.02 on the SSA would be obtained in one day of running. This error bar is sufficient to make a good test of the QCD predictions, and further improvements to the statistical error would be soon be lost in the estimated 10% (relative) systematics error, dominated by the uncertainty in the linear polarization. With about a factor of four larger running time, measurements with an error of about 0.02 could be separately made of positive and negative muons, and in several bins of $`E_\mu ^{}`$ spanning $`5<E_\mu ^{}<20`$ GeV. This would be very useful in testing the assumed dominance of the photon-gluon fusion mechanism. A difference in positive and negative muon results might indicate contributions from soft associated production processes, while high-$`x_F`$ behavior of the SSA can be sensitive to diffractive contributions 9 . Approximately the same running time would be needed for 25 GeV incident photons as for $`E_\gamma =35`$ GeV, because the lower charm cross section and higher backgrounds would be compensated for by higher photon linear polarization.

## V Conclusion

In this paper we analyze the possibility to measure the SSA in open charm photoproduction in the E160/E161 experiments at SLAC where a coherent bremsstrahlung beam of linearly polarized photons with energies up to 40 GeV will be available soon. In these experiments, charm production will be investigated with the help of inclusive spectra of secondary muons. The SSA transferred from the decaying $`c`$-quark to the decay muon is predicted to be large for SLAC kinematics; the ratio $`A_{\mathrm{}}(p_T)/A_c(p_T)`$ is about $`90\%`$ at $`p_T>`$1 GeV. Our calculations show that the SSA in decay lepton distribution preserves all remarkable properties of the SSA in heavy flavor production: it is stable, both perturbatively and parametrically, and practically insensitive to nonperturbative contributions due to the gluon transverse motion in the target and heavy quark fragmentation. We have also found that QCD predictions for $`A_{\mathrm{}}(p_T)`$ depend weekly on theoretical uncertainties in the charm semileptonic decays. We conclude that measurements of $`A_{\mathrm{}}(p_T)`$ in the E160/E161 experiments would provide a good test of pQCD applicability to open charm production.

Note also that because of the low $`c`$-quark mass, the power corrections to the charm production can be essential. As was shown in 9 , the pQCD and Regge approaches lead to strongly different predictions for the single spin asymmetry in the region of low $`p_T`$ and large Feynman $`x_F`$. Data on the $`p_T`$\- and $`x_F`$-distributions of the SSA in $`D`$-meson photoproduction could make it possible to discriminate between these mechanisms.

Acknowledgements. We would like to thank S.J. Brodsky, A. Capella, E. Chudakov, L. Dixon, A.B. Kaidalov, A.E. Kuraev, M.E. Peskin and A.V. Radyushkin for useful discussions. N.Ya.I. is grateful to Theory Groups of SLAC and JLab for hospitality while this work has been completed. This work was supported in part by the National Science Foundation.


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# Phase evolution of layered cobalt oxides versus varying corrugation of the cobalt-oxygen basal plane

## 1 Introduction

The phase diagrams of transition-metal oxides (TMOs) concerning their crystal structures, electronic/magnetic and transport properties drew very extensive attention in past decades, especially after the discoveries of the high-temperature superconducting cuprates and the colossal magnetoresistance (CMR) manganites. A great number of experimental and theoretical studies have exploited rich physics , which not only leads one to understanding (although imcomplete so far) of the nature and origin of their fascinating properties but also provides a guide in search of novel function materials. As members of the $`3d`$ TMOs, the cobalt oxides are of current considerable interest. This is, on one hand, due to their potential technological utilities such as the analogs of the CMR perovskite manganite  $`R_{1x}A_x`$MnO3 ($`R`$=rare earth; $`A`$=alkaline earth)—$`R_{1x}A_x`$CoO3  and $`R`$BaCo2O5+x , and the lately synthesized layered cobalt oxides (LCOs, analogs of the superconducting cuprates) having a rich variety of phases although no superconductivity observed in them up to now —Srn+1ConO2n+1Cln (SCOC) are insulating with decreasing resistivity as the number of CoO2 layers increases ; Sr2Y0.8Ca0.2Co2O6 is an AFM insulator  while Sr2Y0.5Ca0.5Co2O7 is a magnetically glassy semiconductor and exhibits a pronounced FM interaction ; Bi$`{}_{2}{}^{}A_{3}^{}`$Co2O8+x ($`A`$=Ca,Sr) are semiconducting while the Ba analog has a metal to semiconductor transition . On the other hand, this is in fundamental viewpoints mainly because of an intriguing but (in many cases) controversial issue \[10-18\] on the Co spin state which plays a vital role in the physical properties of cobalt oxides. The Co spin state relies primarily on a competition between the crystal field (CF) and Hund exchange coupling , and it is also affected by a $`pd`$ covalent effect \[10-12\], as well as external factors, $`e.`$$`g.`$, varying temperature induces a complex spin state transition as observed in LaCoO3 . In addition, a few relevant issues concentrate on their electronic/magnetic structures and the closely related transport behaviors.

In this paper, by means of density functional theory (DFT)  calculations, both a general spin-state model and a qualitative physical picture have been set up for LCOs which have a common structural feature—a plane corrugation of the cobalt-oxygen layer. The DFT calculations show at least a tendency that as the plane corrugation decreases, the cobalt evolves from a high-spin (HS) state to an almost HS state with an increasing amount of delocalized $`pd\sigma `$ holes having mainly the planar O $`2p`$ character. The former is responsible for a superexchange (SE)  coupled AFM insulating nature, while the latter gives rise to a coexistence of (and a competition between) the inherent AFM insulating behavior and the hole-mediated $`p`$-$`d`$ exchange  FM metallicity. This picture, although seeming qualitative, consistently accounts for the rich and varying phases of LCOs as seen below, and it leads to a suggestion of a possible phase control mechanism in LCOs.

## 2 Computational Details

The above LCOs \[5-9\] each contain a basic structure block, that is the deformed CoO5 pyramid where the Co ion moves out of the O4 basal square and into the pyramid. The $`ab`$-planar CoO2 layer is formed by those corner-shared CoO4 “squares” extended along the $`a`$ and $`b`$ axes. Thus a common plane corrugation actually exists in the so-called CoO2 layer. A parameter $`D`$ is defined here for a description of the plane corrugation, and it represents an average distance between the Co ion and the O4 basal “square”.

The DFT calculations have been performed for the monolayered (1L) Sr2CoO3Cl and for the bilayered (2L) Sr3Co2O5Cl2 and Sr2Y0.8Ca0.2Co2O6, since their structure data are available among the above LCOs . Sr2CoO3Cl takes a tetragonal strucutre ($`a`$=3.9026 Å , $`c`$=14.3089 Å ) at room-temperature (RT), and so is Sr3Co2O5Cl2 ($`a`$=3.9142 Å , $`c`$=24.0098 Å ), while Sr2Y0.8Ca0.2Co2O6 takes an orthorhombic structure ($`a`$=3.8291 Å , $`b`$=3.8238 Å , $`c`$=19.5585 Å ) at 260 K. Their $`D`$ parameters are 0.325, 0.285, and 0.44 Å , respectively.

Adopted in the DFT calculations is the full-potential linearly combined atomic orbitals band method , where no shape approximation is made for charge densities and potentials. A full-potential method should be preferable for descriptions of the lattice-distorted materials, compared with an atomic-spherical approximation. Sr $`4p4d5s`$, Co $`3d4s`$, O $`2s2p`$, and Cl $`3s3p`$ orbitals are treated as valence states. A virtual-crystal approximation is made for Sr2Y0.8Ca0.2Co2O6, where a virtual atom with nuclear charge $`Z`$=0.8$`\times `$$`Z_Y`$+0.2$`\times `$$`Z_{Sr}`$=38.8 takes the place of the Y0.8Ca0.2 site. This virtual-crystal approximation is acceptable, since in most cases the Y \[Ca(Sr)\] atom only donates its $`4d^15s^2`$ \[$`4s^2`$($`5s^2`$)\] valence electrons and scarcely contributes to the usually concerned valence bands around Fermi level ($`E_F`$). Thus, the virtual atom takes the formal +2.8 valence ($`4p^64d^05s^0`$) as Y$`{}_{}{}^{3+}{}_{0.8}{}^{}`$Ca$`{}_{}{}^{2+}{}_{0.2}{}^{}`$ in the real material. Hartree potential is expanded in terms of lattice harmonics up to $`L`$=6, and an exchange-correlation potential of von Barth-Hedin type  is taken within the local-(spin-) density approximation \[L(S)DA\]. 8$`\times `$8$`\times `$2 ($`k_x\times `$$`k_y\times `$$`k_z`$), 8$`\times `$8$`\times `$1, and 6$`\times `$6$`\times `$2 special $`𝐤`$ points in 1/8 irreducible Brillouin zone are respectively used for the self-consistent calculations of Sr2CoO3Cl, Sr3Co2O5Cl2, and Sr2Y0.8Ca0.2Co2O6. A small number of the $`𝐤`$ points are taken along the $`c`$ axis due to the large $`c`$-axis constant and to the two-dimensional $`ab`$-planar structure.

Although L(S)DA can give some useful information for TMOs, its descriptions for TMOs are often unsatisfactory quantitatively and even erroreous qualitatively in some cases, $`e.`$$`g.`$, concerning the insulating ground state of FeO and CoO . This is because TMOs are commonly classified as strongly correlated electron systems, whereas the L(S)DA in the framework of mean-field approximation underestimates the electron correlation effects. As such, the electron correlation should be included in a better way into electronic structure calculations of TMOs. Along this direction, on-site Coulomb correlation correction (so called LSDA+$`U`$) method  proves rather powerful. For this reason, LSDA+$`U`$ calculations are performed with $`U`$=5 eV for the Co $`3d`$ electrons . As seen below, the present discussion is made mainly on the basis of the LSDA+$`U`$ results which are of more concern in this work.

## 3 Results

### 3.1 Sr2CoO3Cl

A spin-restricted LDA calculation is first performed for the paramagnetic (PM) state of Sr2CoO3Cl in order to separate the crystal-field (CF) effect from the magnetic exchange splitting. It can be seen in Fig. 1(a) that the Co $`3d`$ bands lie between –1 and 2 eV relative to $`E_F`$, the $`ab`$-planar O $`2p`$ bands range approximately from –7.5 to –2 eV, the apical $`c`$-O $`2p`$ bands are relatively narrow and located between –5.5 to –2 eV, and the apical Cl $`3p`$ bands are a little lower than the $`c`$-O $`2p`$ ones. In contrast, the very narrow Sr $`4p`$, O $`2s`$, and Cl $`3s`$ bands lie at deep levels of –15, –18 eV, and that between them, respectively; whereas the empty Sr $`4d5s`$ bands lie above 5 eV and the Co $`4s`$ one even higher. Both the deep and high-level bands have a negligible contribution to the most concerned $`pd`$ valence bands ranging from –8 to 2 eV, and therefore they are not shown here. In the RT tetragonal structure, the Co $`3d`$ $`xz`$/$`yz`$ doublet has the lowest level, which is followed by a litter higher $`xy`$ singlet. The $`x^2`$$`y^2`$ level is highest and the $`3z^2`$$`r^2`$ one is second highest. The narrow $`xz`$/$`yz`$ and $`xy`$ bands have weak $`pd\pi `$ hybridizations with the neighboring O $`2p`$ orbitals, as is indicated by their small component in the lower-level bonding states. While the $`x^2`$$`y^2`$ and $`3z^2`$$`r^2`$ bands have a large bonding-antibonding splitting due to strong $`pd\sigma `$ hybridizations, and a pronounced bonding state between the $`x^2`$$`y^2`$ and the $`ab`$-O $`p_{x,y}`$ orbitals appears at –5.5 eV, and that between the $`3z^2`$$`r^2`$ and $`c`$-O $`p_z`$ orbitals at –4.5 eV. Whereas the Co $`3d`$ orbitals almost have no interaction with the Cl $`3p`$ one due to a long Co-Cl distance of 3.116 Å , as is indicated by no corresponding bonding and antibonding states. In the sense, the CoO5Cl octahedron in Sr2CoO3Cl can be viewed as a CoO5 pyramid. In addition, a point-charge model calculation for the given structure of the Co3+O$`{}_{5}{}^{}{}_{}{}^{2}`$Cl- octahedron shows that the Co $`3d`$ CF levels are ordered in unit of eV as ($`xz`$/$`yz`$, 0, reference zero energy), ($`3z^2`$$`r^2`$, 0.11), ($`xy`$, 0.23), and ($`x^2`$$`y^2`$, 0.51). A reverse of the $`3z^2`$$`r^2`$ and $`xy`$ levels in the above band data is attributed to the modified Coulomb potential arising from a real charge distribution other than the idealized point charge. It is evident that the Co3+ ion sees a reduced CF in Sr2CoO3Cl due to a strong deformation of the CoO5 pyramid, especially a strong plane corrugation $`D`$=0.325 Å . As a result, the Co3+ ion strongly tends to take a high-spin (HS) ground state to lower exchange energy by Hund coupling .

For the above reason, a spin-polarized LSDA calculation is performed below for the assumed ferromagnetic (FM) state. The Co $`3d`$ and O $`2p`$ bands undergo significant changes due to strong magnetic exchange interactions. The majority-spin $`t_{2g}`$ ($`xz`$/$`yz`$ and $`xy`$) and the $`3z^2`$$`r^2`$ orbitals become full-filled, and the majority-spin $`x^2`$$`y^2`$ orbital couples to the $`ab`$-O $`p_{x,y}`$ ones and hence forms conduction bands wider than 3 eV, as seen in Fig. 1(b). The minority-spin $`e_g`$ ($`3z^2`$$`r^2`$ and $`x^2`$$`y^2`$) orbitals are nearly empty, while the minority-spin $`t_{2g}`$ bands, being near degenerate and very narrow, just lie at $`E_F`$ and thus give a high DOS (density of states) peak at $`E_F`$. This DOS peak implies an instability of the RT tetragonal structure. The calculated Co3+ spin moment is 2.5 $`\mu _B`$, and the $`pd`$ hybridizations induce a non-negligible spin moment of 0.15 (0.31) $`\mu _B`$ at the $`ab`$-O ($`c`$-O) site. The $`ab`$-O spin is smaller than the $`c`$-O one due to a delocalization of the $`ab`$-O $`p_{x,y}`$ electrons. Whereas the Sr2+ and Cl- ions have a very minor moment of only about 0.01 $`\mu _B`$. Note that either the Co3+ spin alone or the total spin of 3.1 $`\mu _B`$ per formula unit (fu) is larger than a spin-only value of 2 $`\mu _B`$ for an intermediate-spin (IS, $`t_{2g}^5e_g^1`$, $`S`$=1) state which turns out to be unstable and converges to the present spin-polarized state. Moreover, the total energy of this state is lower than that of the above low-spin (LS, $`t_{2g}^6e_g^0`$, $`S`$=0) PM state by 0.02 eV/fu, which is significantly increased up to 0.10 eV/fu in the LSDA+$`U`$ calculations. These results suggest that the Co3+ ion takes a HS ($`t_{2g}^4e_g^2`$, $`S`$=2) ground state in Sr2CoO3Cl , as is further supported by the following LSDA+$`U`$ calculations.

It can be seen in Fig. 2 that the electron correlations significantly enhance the Co orbital- and spin-polarization. The Co $`3d`$ orbitals become strongly localized, and the majority-spin $`3d`$ orbitals are completely occupied except for the nearly full-filled $`x^2`$$`y^2`$ one . The $`ab`$-planar O $`2p`$ orbitals coupled to this $`x^2`$$`y^2`$ one contribute to only 0.07 $`pd\sigma `$ holes per CoO2 basal square in the FM state as seen in Fig. 2(a). The Co spin moment (total one per formula unit) is increased up to 3.15 (3.8) $`\mu _B`$, both of which are close to the HS state. It is evident that the upper valence bands (lower conduction bands) arise from the $`ab`$-O $`2p`$ states (the Co $`3d`$ ones), thus leading to a classification of Sr2CoO3Cl as a $`p`$-$`d`$ charge-transfer (CT) oxide  like an ordinary late $`3d`$ TMO. The formation of the above $`pd\sigma `$ holes having mainly the $`ab`$-O $`2p`$ character is closely related to such a $`p`$-$`d`$ CT nature. Although delocalized $`pd\sigma `$ holes tend to induce a FM metallicity conceptually via the $`p`$-$`d`$ exchange  due to the dominant O $`2p`$ hole character (rather than the double-exchange ), the small amount of (only 0.07) holes are insufficient to induce an actual FM metallic state for Sr2CoO3Cl. Instead a strong superexchange (SE) AFM coupling exists between the HS Co3+ ions , and the dominant AFM coupling strongly suppresses the bandwidths and naturally yields an insulating ground state with a large CT gap of 1.28 eV \[see Fig. 2(b)\] which has lower total energy than the above FM state by 0.48 eV/fu. The calculated spin moment of the HS Co3+ ion is reduced to 3.17 $`\mu _B`$ in this AFM state due to finite $`pd`$ hybridizations. Thus, the in-plane exchange integral is estimated to be $`J_{ab}`$48 meV, if Heisenberg model applys.

### 3.2  Sr3Co2O5Cl2

Since LSDA+$`U`$ calculations are more concerned in this work as stated in Sec. 2, here only the LSDA+$`U`$ results are shown.

In the FM state (see Fig. 3), the majority-spin Co3+ $`t_{2g}`$ and $`3z^2`$$`r^2`$ orbitals are completely occupied, and the majority-spin $`x^2`$$`y^2`$ orbital is nearly full-filled. While the little more half-filled minority-spin $`xz`$/$`yz`$ doublet, by allowing orbital polarization, splits and forms an $`xz`$/$`yz`$ orbital ordered (OO) state which is to be stabilized by a cooperative Jahn-Teller (JT) distortion as discussed below. In this CT-type LCO, the $`ab`$-planar O $`2p`$ orbitals couple to the $`x^2`$$`y^2`$ one and form wide conduction bands. In particular, the majority-spin $`pd\sigma `$ band contributes to 0.22 delocalized holes per CoO2 basal square. The increasing amount of $`pd\sigma `$ holes from 0.07 in 1L Sr2CoO3Cl to 0.22 in 2L Sr3Co2O5Cl2 suggest a stronger electron delocalization in the latter. Correspondingly, the calculated Co $`3d`$ ($`ab`$-O $`2p`$) spin moment decreases from 3.15 (0.17) $`\mu _B`$ in Sr2CoO3Cl to 3.10 (0.14) $`\mu _B`$ in Sr3Co2O5Cl2 as seen in Table 1. As seen in Ref. 5, Sr2CoO3Cl and Sr3Co2O5Cl2 have an almost identical $`ab`$-planar Co-O bond-length with a difference only 0.001 Å . Naturally the enhanced electron delocalization in the latter can be ascribed to the decreasing $`D`$ from 0.325 Å in the former to 0.285 Å in the latter, which corresponds to an increasing $`ab`$-planar Co-O-Co bond angle from 161.1 to 163.6 degree .

The Co3+ ion takes an almost HS state in the assumed FM state of Sr3Co2O5Cl2 as shown above . The 0.22 delocalized $`pd\sigma `$ holes could yield a FM metallic-like signal via the $`p`$-$`d`$ exchange coupling . Here it is recalled that in the layered-type double perovskite TbBaCo2O5.5 with a decreasing $`D`$ ($`D`$=0.19 and 0.32 Å in the deformed CoO6 octahedron and CoO5 pyramid in the 270-K phase, respectively) , the delocalized $`pd\sigma `$ holes within the $`ab`$-plane are remarkably increased up to 0.61 per formula unit and they contain 0.305 per CoO2 basal square on average . Moreover, there are 0.24 holes which are delocalized along the $`c`$-axis CoO chain formed by the apex-shared CoO6 octahedra . As discussed in Ref. 18, the increasing amount of holes in the almost HS state of TbBaCo2O5.5 are responsible for an appearance of a FM state at 260-340 K with a sudden drop of resistivity, and for a high-$`T`$ PM metallic state. Whereas the strong HS-coupled AFM insulating behavior is inherent and competes with the FM metallicity, thus leading to FM-AFM and metal-insulator (M-I) transitions in TbBaCo2O5.5. In the sense, a HS AFM insulating ground state is also expected for 2L Sr3Co2O5Cl2, although a finite FM signal could appear due to the hole delocalization with increasing $`T`$. However, no real calculation is attempted here for the AFM state of Sr3Co2O5Cl2 because of a high computational cost for the large unit cell.

### 3.3 Sr2Y0.8Ca0.2Co2O6

LSDA+$`U`$ calculation for the assumed FM state of Sr2Y0.8Ca0.2Co2O6 shows that the majority-spin $`t_{2g}`$ and $`3z^2`$$`r^2`$ orbitals and the minority-spin $`xy`$ orbital are completely occupied. The majority-spin $`x^2`$$`y^2`$ orbital couples to the $`a`$\- and $`b`$-axis O $`2p`$ ones and contributes to 0.13 $`pd\sigma `$ holes per CoO2 square, while the minority-spin $`xz`$ narrow band is partly occupied and just lies at $`E_F`$. As indicated by experiments , $`D`$=0.44 Å in Sr2Y0.8Ca0.2Co2O6 is much larger than $`D`$=0.325 Å in Sr2CoO3Cl . A weaker $`pd\sigma `$ hybridization and thus a stronger electron localization, and therefore a stronger ionicity should occur in the former, as is supported by the present results (i)-(iv) as seen in Table 1. (i) The formal Co2.6+ (Co3+) ion takes the $`3d^{6.4}`$ ($`3d^6`$) state in Sr2Y0.8Ca0.2Co2O6 (Sr2CoO3Cl), while the calculated occupation number of the Co2.6+ $`3d`$ orbital is about 0.1 smaller than that of the Co3+ one. (ii) The calculated Co spin moment of 3.06 $`\mu _B`$ attains 85% spin polarization of the HS Co2.6+ (3.6 $`\mu _B`$) ion, while the corresponding spin polarization is weaker than 80% in both Sr2CoO3Cl and Sr3Co2O5Cl2. (iii) The $`ab`$-O and $`c`$-O ionic charge increases by 0.1-0.25 and 0.1, respectively. (iv) Reduced $`pd`$ hybridization induces a smaller oxygen spin moment, 0.04 $`\mu _B`$ for the $`a`$\- and $`b`$-axis oxygens, and 0.15 $`\mu _B`$ for the $`c`$-axis oxygen. Owing to only a minor difference (smaller than 0.03 Å )  between the $`ab`$-planar Co-O bond length of Sr2Y0.8Ca0.2Co2O6 and that of Sr2CoO3Cl, instead the variance of the $`D`$ parameter, and the corresponding variance of the planar Co-O-Co bond angle from 161.1 degree in Sr2CoO3Cl  to 151.2/157.2 degree in Sr2Y0.8Ca0.2Co2O6  are believed to play a leading role in their electronic-structure variances. Speaking qualitatively, increasing $`D`$ would lead to a decreasing amount of planar delocalized $`pd\sigma `$ holes in LCOs. Note that effective charge of different Co valent state in LCOs affects the level distributions also. It is therefore not surprising that the $`pd\sigma `$ hole number is larger in Sr2Y0.8Ca0.2Co2O6 than in Sr2CoO3Cl, because the Co2.6+ $`3d`$ levels of the former, lying higher than the Co3+ ones of the latter, couple to the $`ab`$-O $`2p`$ states and contribute to a little more holes. However, these holes are more localized in Sr2Y0.8Ca0.2Co2O6 than in Sr2CoO3Cl as shown above.

Owing to the large $`D`$ and strong hole localization in Sr2Y0.8Ca0.2Co2O6, this LCO is expected to be a HS AFM insulator like layered $`Ln`$BaCo2O5 ($`Ln`$=Y,Tb,Dy,Ho) with $`D`$0.4 Å at RT , although no real calculation is performed for the AFM state with a large unit cell.

## 4 Discussion

The RT tetragonal structure of both Sr2CoO3Cl and Sr3Co2O5Cl2 seems unstable because of the Co3+ $`t_{2g}`$-level near degeneracy and/or the half-filled $`xz`$/$`yz`$ doublet, as indicated in the above calculations. This is also a case for the layered $`Ln`$BaCo2O5 ($`Ln`$=Y,Tb,Dy,Ho) (see Fig. 2 in Ref. 17). As observed experimentally , $`Ln`$BaCo2O5 actually undergo a Co2+/Co3+ charge-ordering (CO) transition and transform from the RT $`Pmmm`$ structure to the low-$`T`$ $`Pmma`$ one. A corresponding JT lattice distortion occurs in $`Ln`$BaCo2O5 and the resulting difference between the $`a`$\- and $`b`$-axis Co-O bond lengths is about 0.05-0.1 Å . As a result, the near degeneracy of the $`t_{2g}`$ states is lifted in $`Ln`$BaCo2O5, and the minority-spin $`xz`$/$`yz`$ and $`xy`$ orbitals are occupied out of the $`t_{2g}`$ ones for the HS Co2+ and Co3+ ions, respectively . Correspondingly, Sr2CoO3Cl and Sr3Co2O5Cl2 are expected to transit into a low-$`T`$ distorted phase (likely orthorhombic) with alternate $`ab`$-planar Co-O bond-lengths. A difference between these bond-lengths, about 0.05-0.1 Å typical of a weak JT distortion seen by the $`t_{2g}`$ electrons, is believed to be large enough to lift the (near) degeneracy of the $`t_{2g}`$ orbitals and to strongly split the $`xz`$/$`yz`$ doublet with an aid of the $`3d`$ electron correlations , thus giving rise to an $`xz`$/$`yz`$ OO insulating ground state for Sr2CoO3Cl and Sr3Co2O5Cl2. If this OO state were a true ground state, a superlattice diffraction would be observed. Moreover, it is believed that the reduced CF itself undergoes only a slight change in the OO state (as in the CO state of $`Ln`$BaCo2O5 ) and does not modify the above (almost) HS state or affect the present discussion.

One could also expect a presence of a finite Co orbital moment and a spin-orbital coupling (SOC) in Sr2CoO3Cl and Sr3Co2O5Cl2, since the localized Co $`3d`$ electrons see a reduced CF. However, the SOC commonly has an order of magnitude of only 0.01 eV in the $`3d`$ TMOs, and it is significantly weaker than the Hund coupling typical of $``$ 1 eV. Therefore, a negligence of the weak SOC effect in the present calculations does not at least affect the present conclusion concerning the Co3+ (almost) HS state. But note that since the $`t_{2g}`$ orbitals are near degenerate in the RT tetragonal structure, the SOC could be operative by lowering the $`L_z`$=$`\pm `$1 ($`xz\pm `$$`𝐢`$$`yz`$) singlets at the alternate AFM-coupled Co sites, thus inducing alternate orbital moments of $`\pm `$1 $`\mu _B`$. In the sense, either this state or the above OO state calls for a further study.

It is evident that the lately synthesized LCOs belong to two-dimensional systems in the viewpoints of both their crystallographical and electronic structures, and the plane corrugation of the CoO2 basal layer is a common structure feature of them, which leads to a reduced CF seen by the Co ions. In the cobalt-trivalent SCOC series (1L Sr2CoO3Cl, 2L Sr3Co2O5Cl2 and 3L Sr4Co3O7.5Cl2), the $`ab`$-planar Co-O bond-lengths vary very slightly around 1.97 Å within a range of 0.01 Å . While it was also found  that $`D`$ decreases monotonously ($`D_{1L}`$=0.325 Å $`>`$$`D_{2L}`$=0.285 Å $`>`$$`D_{3L}`$=0.266 Å ) in the SCOC series with the increasing number of the layers (due to a covalance contraction caused by an interlayer coupling). It is therefore firmly believed that the varying $`D`$ (and thus varying planar Co-O-Co bond-angles) is essentially responsible for the evolutions of electronic, magnetic, and transport properties of the SCOC series. The decrease of $`D`$ in the SCOC series, as shown in the above calculations, leads to the rising $`x^2`$$`y^2`$ level and enhanced planar $`pd\sigma `$ hybridizations and electron delocalization, and hence to an increasing amount of delocalized $`pd\sigma `$ holes in the almost HS state. The delocalized $`pd\sigma `$ holes have mainly the $`ab`$-O $`2p`$ character in these CT-type SCOC. The mobile O $`2p`$ holes are antiferromagnetically coupled to the Co $`3d`$ spins, and hence they tend to induce an effective FM coupling (between the Co spins) and a metallic-like behavior via the $`p`$-$`d`$ exchange rather than the double-exchange. However, the delocalized holes seem insufficient to induce an actual FM metallic state in SCOC, compared with the case of the AFM-FM and I-M transition material TbBaCo2O5.5 with smaller $`D`$ and more holes, as stated in Sec. 3.2. As indicated above, Sr2CoO3Cl takes a HS AFM insulating ground state, and so is expected for Sr3Co2O5Cl2, and Sr4Co3O7.5Cl2 as well although no real calculation is performed for it due to a random distribution of the 0.5 oxygen holes. While the increasing amount of $`pd\sigma `$ holes consistently account for the decreasing resistivities and effective magnetic moments ($`\mu _{eff}`$) as observed in SCOC  with the increasing number of the layers. Since $`D`$ is larger in SCOC than in the layered-type TbBaCo2O5.5 but smaller than in $`Ln`$BaCo2O5 as shown above, the electronic, magnetic, and transport properties of the SCOC series can be qualitatively understood as an intermediate phase between the AFM-FM and I-M transition material TbBaCo2O5.5 and the complete HS coupled SE-AFM insulator $`Ln`$BaCo2O5.

The measured insulating behavior of the SCOC series  can be explained here. Whereas the original suggestion  of their magnetic properties differs much from the present results in that no magnetic ordering was detected and a small Co3+ $`\mu _{eff}`$=0.80 (0.56) $`\mu _B`$ was extracted in the so-called LS Sr2CoO3Cl (Sr3Co2O5Cl2). It seems that the original suggestion was only based on a fitting of the inverse magnetic susceptibility ($`\chi ^1`$) data measured below 250 K to a simple Cuire-Weiss law . It is argued that such a measurement and a fitting are insufficient, since the AFM interaction temperature in SCOC ($`e`$.$`g`$., $`J_{ab}`$48 meV in Sr2CoO3Cl) is expected to be near RT (probably between the $`T_\mathrm{N}`$=260 K of TbBaCo2O5.5  and 330-340 K of $`Ln`$BaCo2O5 ). Therefore, further experiments such as a measurement of $`\chi `$ above RT and a neutron diffraction would provide more informative magnetism data. Moreover, it is worth noting that the present conclusion on the HS state of Sr2CoO3Cl is supported by a late joint study  of O-$`K`$ and Co-$`L_{2,3}`$ x-ray absorption spectra (XAS) and charge-transfer multiplet calculation.

Now we turn to the 2L Sr2Y1-xCaxCo2O6+δ. The structure of Sr2Y0.8Ca0.2Co2O6  can be viewed as a SrY0.8Ca0.2Co2O5 bilayer plus a SrO monolayer. The SrY0.8Ca0.2Co2O5 bilayer containing the apical-oxygen deficient CoO5 pyramids shares a great similarity to the structure of $`Ln`$BaCo2O5 ($`Ln`$=Y,Tb,Dy,Ho; $`D`$0.4 Å at RT) which are also of current interest . The 0.13 holes per CoO2 square in the assumed FM state of Sr2Y0.8Ca0.2Co2O6 are mainly due to the rising Co2.6+ $`3d`$ levels (compared with the Co3+ case in above SCOC) and the corresponding $`pd\sigma `$ hybridizations. While these holes are more localized than those in SCOC, because a larger $`D`$(=0.44 Å in the 260-K structure ) in Sr2Y0.8Ca0.2Co2O6 strongly reduces the $`ab`$-planar $`pd\sigma `$ hybridizations. The present calculated Co spin moment of 3.06 $`\mu _B`$ is close to an experimental value of 2.93 $`\mu _B`$  and attains 85% spin polarization of the ideal 3.6 $`\mu _B`$ for the formal HS Co2.6+ ion, and it is also close to the previously calculated 3.1 $`\mu _B`$ for the HS Co2.5+ (3.5 $`\mu _B`$) ion in the AFM $`Pmmm`$ structure of YBaCo2O5 . It is therefore not surprising that the HS Sr2Y0.8Ca0.2Co2O6 (Sr2Y1-xCaxCo$`{}_{2}{}^{}{}_{}{}^{2.5+}`$O6-δ) is an AFM insulator  with a high $`T_\mathrm{N}`$ 270 K (300 K) like $`Ln`$BaCo2O5 . While both the formal non-integer Co2.6+ valence and a partial filling of the minority-spin $`xz`$ narrow band (but a full filling of the lower-level $`xy`$ band due to the large $`D`$) imply an instability of Sr2Y0.8Ca0.2Co2O6 against a structure distortion, which could induce a superstructure and form a charge disproportion and/or OO at low-$`T`$. Thus the holes become more strongly localized.

For Sr2Y1-xCaxCo2O6+δ, it can be assumed that the apical-oxygen holes of the CoO5 pyramids are gradually removed as $`\delta `$ increases, and instead more CoO6 octahedra appear and thus $`D`$ decreases as clearly seen in TbBaCo2O5+δ ($`\delta `$=0,$`D`$0.4 Å ; $`\delta `$=0.5, averaged $`D`$0.25 Å ) . Thus it is naturally expected, according to the above calculations and discussion, that as $`\delta `$ increases ($`D`$ decreases) the Co ion evolves from a complete HS state to an almost HS state with an increasing amount of delocalized $`pd\sigma `$ holes. Note that this expectation is also supported by the late O-$`K`$ and Co-$`L_{2,3}`$ XAS study  for Sr2Y0.5Ca0.5Co2O6+δ ($`\delta `$=–0.248,0.196,0.645). The increasing amount of delocalized holes tend to induce (via the $`p`$-$`d`$ exchange) a FM metallic signal in large $`\delta `$ (and high cobalt valence) samples, which competes with the inherent HS-coupled SE-AFM insulating behavior. Thus a possible spin frustration gives rise to a spin-glassy insulating (semiconducting) state for the Co3.4+ (Co3.75+) sample with decreasing resistivity compared with the Co2.6+ one Sr2Y0.8Ca0.2Co2O6 .

As discussed above, the $`D`$ parameter (and thus planar Co-O-Co bond angles) is essentially responsible for the physical properties of the lately synthesized LCOs, although their electronic structures are affected by both the effective charge of different cobalt valences and the planar Co-O bond lengths. The present LSDA+$`U`$ calculations indicate at least a tendency that as $`D`$ decreases in the LCOs, the Co ion evolves from a HS state to an almost HS state with an increasing amount of the delocalized $`pd\sigma `$ holes having mainly the planar O $`2p`$ character in these CT-type oxides. The former is responsible for a SE-coupled AFM insulating nature, while the latter gives rise to a coexistence of (and a competition between) the inherent AFM insulating behavior and the hole-mediated $`p`$-$`d`$ exchange FM metallicity. It is an variance of the $`pd\sigma `$ hole number that modifies the electronic, magnetic, and transport properties of the LCOs. Thus a general spin-state model and a qualitative physical picture have been proposed for the LCOs.

It was found in experiments that the SCOC series ($`D`$0.266 Å ) are all insulating , and that TbBaCo2O5.5 (an averaged $`D`$0.25 Å ) exhibits the AFM-FM and I-M transitions . The LSDA+$`U`$ calculations show that Sr3Co2O5Cl2 and TbBaCo2O5.5 have 0.22 and 0.305 planar delocalized holes per CoO2 basal square, respectively. A combination of both the experimental findings and the present results leads to a tentative suggestion that more than 0.3 delocalized holes per CoO2 square are likely necessary for the I-M and/or AFM-FM transitions in LCOs, where $`D`$ is probably smaller than 0.25 Å . As such, the physical properties of LCOs can be modified by hole doping ($`D`$ variance) through element substitutions, particularly through an ionic-size change of the neighboring layers on both sides of the cobalt-oxygen layer.

A large ionic-size difference between the apical O2- and Cl- ions (1.40 Å $`vs`$ 1.81 Å , six coordinated ) in the CoO5Cl octahedron should be a structural origin for the plane corrugation in the above SCOC series. It can be postulated that F- doping or substitution for the Cl-, if operative, could make $`D`$ smaller than 0.25 Å , since the F- radius  of 1.33 Å is near the O2- size. In this way, the I-M and/or AFM-FM transitions could occur in the F- doped or substituted SCOC with increasing hole number. In particular, a cobalt analog of the fascinating layered manganite (La,Sr)n+1MnnO3n+1  could emerge with FM metallic layers. Apart from the parent insulator SCOC, a few likely intriguing properties of the F- doped or substituted SCOC, like CMR of La2-2xSr1+2xMn2O7  or superconductivity of the layered Sr2CuO2F2+δ  may deserve experimental investigations.

Moreover, the present picture could be employed for the 2L Bi$`{}_{2}{}^{}A_{3}^{}`$Co2O8+δ ($`A`$=Ca,Sr,Ba). It can be reasonably assumed that with increasing $`A`$ size, the planar oxygens move towards the apical-oxygen-deficient $`A`$ layer (see Fig. 1 in Ref. 9) in a decreasing tendency, thus leading to a decreasing $`D`$. Thus the present picture could account for qualitatively the observed tendency  that Bi$`{}_{2}{}^{}A_{3}^{}`$Co2O8+δ varies from the semiconducting behavior for smaller $`A`$=Ca and Sr (with larger $`D`$) to the semiconductor-metal transition for larger $`A`$=Ba (with smaller $`D`$), as well as their increasing metallicity through lead doping (hole doping).

Furthermore, the present spin-state model may be an alternative even for the 1L La2-xSrxCoO4 containing an ideal CoO2 plane ($`D`$=0), for which an IS state model  and an ordered HS-LS model  were previously suggested separately. With an increasing Sr doping (hole doping) in the well-defined HS AFM parent insulator La2CoO4, the $`ab`$-planar Co-O bond-length decreases monotonously from 1.96 Å ($`x`$=0) to 1.91 Å ($`x`$=1) , which implies both an enhanced delocalization of the majority-spin $`pd\sigma `$ hybridized $`x^2`$$`y^2`$ state and a gradual electron removal from (and thus hole injection into) the $`pd\sigma `$ antibonding state. While the large $`c`$-axis Co-O bond-length, $`e.`$ $`g.,`$ for $`x`$=0 and 1, varies slightly around 2.05 Å , indicating that the localized majority-spin $`3z^2`$$`r^2`$ orbital remains full-filled. As a result, the increasing amount of delocalized $`pd\sigma `$ holes in the almost HS state, as in the above cases of SCOC, naturally account for the consistently decreasing resistivity, $`\mu _{eff}`$ and Weiss temperature as observed  in La2-xSrxCoO4 upon Sr doping. Moreover, it was observed that their optical conductivity spectra ($`E`$$`ab`$) evolve from a single O $`2p`$-Co $`3d`$ CT transition at $``$ 3 eV for $`x`$=0.5 to two CT transitions at $``$ 2 eV and $``$ 3 eV for $`x`$=1.0 . According to the present almost HS model, the additional structure at $``$ 2 eV is ascribed to the transition from the $`ab`$-O $`2p`$ state to the delocalized majority-spin Co $`3d`$ $`x^2`$$`y^2`$ hole state. If polarized ($`E`$$`c`$) spectra are to be measured, we suggest, the structure at $``$ 2 eV will disappear according to the present model, whereas it will remain according to the ordered HS-LS model  where the $`3z^2`$$`r^2`$ hole state, besides the $`x^2`$$`y^2`$ one, is also available. To some extent such a measurement can check an applicability of the present model to La2-xSrxCoO4.

## 5 Conclusions

The lately synthesized LCOs—analogs of the superconducting layered cuprates and CMR layered manganites—exhibit rich and varying electronic, magnetic and transport properties \[5-9\]. They have a common structural feature—a plane corrugation ($`D`$) of the cobalt-oxygen layer, which gives rise to a reduced CF seen by the cobalt. As $`D`$ decreases, the cobalt evolves from a HS to an almost HS with an increasing amount of the delocalized $`pd\sigma `$ holes having mainly the planar O $`2p`$ character in these CT-type LCOs, as well evidenced by the present LSDA+$`U`$ calculations and supported by a late O-$`K`$ and Co-$`L_{2,3}`$ XAS study . A competition between the HS-coupled SE-AFM insulating behavior and the delocalized-hole mediated FM metallicity (via the $`p`$-$`d`$ exchange rather than the double-exchange) is responsible for a rich variety of phases of LCOs. The present picture, although seeming qualitative, is rather general for LCOs by a series of demonstrations. It is tentatively suggested that more than 0.3 delocalized holes per CoO2 basal square are likely necessary for the I-M and/or AFM-FM transitions in LCOs with $`D`$ probably smaller than 0.25 Å . A phase control may be realized in LCOs by varying $`D`$ (thus modifying the hole concentration) through an ionic-size change of the neighboring layers on both sides of the cobalt-oxygen layer, which leads to a search for likely novel LCOs. It could be also somewhat meaningful for other layered TMOs. Moreover, the present spin-state model may be applicable to those cobalt-based systems containing a basal-square-corrugated CoO5 pyramid or CoO6 octahedron. In addition, a few measurements of crystallography, magnetism, and spectroscopy are suggested for a check of the present model and picture.

The author is grateful to Z. Hu $`et`$ $`al.`$  for communication of their results prior to publication and discussion with him, and thanks P. Fulde and A.-m. Hu for their suggestions. The author acknowledges Max-Planck Scholarship and hospitality of MPI-PKS.


text:
# DESY 02-134 ISSN 0418-9833 hep-ph/0210161 October 2002 Heavy-quarkonium creation and annihilation with 𝒪(𝛼_𝑠³ln{𝛼_𝑠}) accuracy

## Abstract

We calculate the $`𝒪(\alpha _s^3\mathrm{ln}\alpha _s)`$ contributions to the heavy-quarkonium production and annihilation rates. Our result sheds new light on the structure of the high-order perturbative corrections and opens a new perspective for a high-precision theoretical analysis. We also determine the three-loop anomalous dimensions of the nonrelativistic vector and pseudoscalar currents.

PACS numbers: 12.38.Aw, 12.38.Bx, 13.25.Gv, 13.90.+i

The theoretical study of nonrelativistic heavy-quark-antiquark systems is among the earliest applications of perturbative quantum chromodynamics (QCD)  and has by now become a classical problem. Its applications to bottomonium  and top-antitop  physics entirely rely on the first principles of QCD. These systems allow for a model-independent perturbative treatment. Nonperturbative effects  are well under control for the top-antitop system and, at least within the sum-rule approach, also for bottomonium. This makes heavy-quark-antiquark systems an ideal laboratory to determine fundamental parameters of QCD, such as the strong-coupling constant $`\alpha _s`$ and the heavy-quark masses $`m_q`$. The bottom-quark mass $`m_b`$ is of particular interest, in view of current and future $`B`$-physics experiments. In the observables employed to extract the Cabibbo-Kobayashi-Maskawa matrix elements and to gain deeper insight in the nature of CP violation, $`m_b`$ enters as a crucial input parameter . Thus, precise knowledge of $`m_b`$ is essential for the interpretation of the experimental data. On the other hand, the top-quark mass $`m_t`$ is one of the key parameters in the precision tests of the standard model of the electroweak interactions and in the search for new physics at a future $`e^+e^{}`$ linear collider. Furthermore, the study of $`t\overline{t}`$ threshold production should even allow us to probe Higgs-boson-induced effects . Besides its phenomenological importance, the heavy-quarkonium system is also very interesting from the theoretical point of view because it possesses a highly sophisticated multiscale dynamics and its study demands the full power of the effective-field-theory approach. Equipped with reliable perturbative results and experimental data on heavy-quarkonium observables, one can test the effects and structure of the nonperturbative QCD vacuum.

The binding energy of the bound state and the value of its wave function at the origin are among the characteristics of the heavy-quarkonium system that are of primary phenomenological interest. The former determines the mass of the bound-state resonance, while the latter controls its production and annihilation rates. Recently, the heavy-quarkonium spectrum has been computed through $`𝒪(\alpha _s^5m_q)`$  including the third-order correction to the Coulomb approximation. On the other hand, as for the wave function at the origin, a complete result is so far only available through $`𝒪(\alpha _s^2)`$ . The $`𝒪(\alpha _s^2)`$ correction has turned out to be so sizeable that the feasibility of an accurate perturbative analysis was challenged , and it appears indispensable to gain full control over the next order. Only the double-logarithmic third-order correction, of $`𝒪(\alpha _s^3\mathrm{ln}^2\alpha _s)`$, is available so far . In this Letter, we take the next step and calculate the single-logarithmic $`𝒪(\alpha _s^3\mathrm{ln}\alpha _s)`$ correction. As a by-product of our analysis, we obtain the three-loop anomalous dimensions of the nonrelativistic vector and pseudoscalar currents, which constitute central ingredients for the renormalization-group improvement of the effective theory of nonrelativistic QCD (NRQCD) . The main results are given by Eqs. (LABEL:cln), (7), and (10). As for the calculation, we follow the general approach of Ref.  (see also Ref. ). It is based on the nonrelativistic effective-theory concept  in its potential-NRQCD (pNRQCD) incarnation  implemented with the threshold-expansion technique .

Let us focus on two examples of paramount phenomenological relevance: the leptonic decays of the $`\mathrm{{\rm Y}}(1S)`$ resonance and the threshold production of top quark-antiquark pairs in $`e^+e^{}`$ annihilation. Both processes are essentially photon mediated and thus governed by the electromagnetic quark current $`j_\mu =\overline{q}\gamma _\mu q`$. Within the effective theory, $`j_\mu `$ has the following decomposition in terms of operators constructed from the nonrelativistic quark and antiquark two-component Pauli spinors $`\psi `$ and $`\chi `$ :

$$j_i=c_v(\mu )\psi ^{}\sigma _i\chi +\frac{d_v(\mu )}{6m_q^2}\psi ^{}\sigma _i𝑫^2\chi +\mathrm{},$$
(1)
where $`\mu `$ is the renormalization scale, $`𝑫`$ are the space components of the gauge-covariant derivative involving the gluon fields, and the ellipsis stands for operators of higher mass dimension. The Wilson coefficients $`c_v(\mu )`$ and $`d_v(\mu )`$ may be evaluated as series in $`\alpha _s(\mu )`$ and represent the contributions from the hard modes (where energy and three-momentum scale like $`m_q`$) that have been integrated out. They are computed in full QCD for on-shell on-threshold external (anti)quark fields and are logarithmic functions of $`\mu /m_q`$. Also integrating out the soft (energy and three-momentum scale like $`m_qv`$, where $`v`$ is the heavy-quark velocity) modes and the potential (energy scales like $`m_qv^2`$, while three-momentum scales like $`m_qv`$) gluons yields the effective Hamiltonian of pNRQCD, which contains the potential (anti)quarks and the ultrasoft (energy and three-momentum scale like $`m_qv^2`$) gluons as active particles. The dynamics of the nonrelativistic potential heavy-quark-antiquark pair in pNRQCD is governed by the corresponding effective Schrödinger equation and its multipole interactions with the ultrasoft gluons. The effective-theory expression for the partial decay width of $`\mathrm{{\rm Y}}(1S)l^+l^{}`$ reads

$$\mathrm{\Gamma }_1=\mathrm{\Gamma }_1^{\mathrm{LO}}\rho _1[c_v^2(m_b)+\frac{C_F^2\alpha _s^2}{12}c_v(m_b)\left(d_v(m_b)+3\right)+\mathrm{}],$$
(2)
with $`\mathrm{\Gamma }_1^{\mathrm{LO}}=4\pi N_cQ_b^2\alpha ^2|\psi _1^C(0)|^2/\left(3m_b^2\right)`$ and $`\rho _1=|\psi _1(0)|^2/|\psi _1^C(0)|^2`$, where $`N_c=3`$, $`Q_q`$ is the fractional electric charge of quark $`q`$, $`\alpha `$ is Sommerfeld’s fine-structure constant, $`\psi _1(𝒙)`$ is the ground-state wave function as computed in pNRQCD, and $`\psi _1^C(𝒙)`$ is the Coulomb solution, which incorporates the leading binding effects and about which the perturbative expansion of $`\psi _1(𝒙)`$ is constructed. For arbitrary principal quantum number $`n`$, we have $`\left|\psi _n^C(0)\right|^2=C_F^3\alpha _s^3m_q^3/(8\pi n^3)`$, where $`C_F=(N_c^21)/(2N_c)`$. Here and in the following, $`\alpha _s(\mu )`$ is to be evaluated at the soft normalization scale $`\mu _s=C_F\alpha _s(\mu _s)m_q`$ whenever its argument is omitted. Nonperturbative contributions to Eq. (2) are ignored. The leading one, due to the gluon condensate of the vacuum, may be found in Ref. . It is quite sizeable and out of control for higher resonances. A reliable quantitative estimate of the nonperturbative contributions to Eq. (2) can only be obtained through lattice simulations. On the other hand, to keep the nonperturbative effects under control, one can employ nonrelativistic $`\mathrm{{\rm Y}}`$ sum rules  based on the global-duality concept.

In the top-quark case, the nonperturbative effects are negligible. However, the effect of the top-quark total decay width $`\mathrm{\Gamma }_t`$ has to be properly taken into account , as it is relatively large and smears out the Coulomb-like resonances below threshold. The NNLO111In the effective-theory framework, one has two expansion parameters, $`\alpha _s`$ and $`v`$, and the corrections are classified according to the total power of $`\alpha _s`$ and $`v`$ as leading order (LO), next-to-leading order (NLO), NNLO, N3LO, etc. analysis of the cross section  shows that only the ground-state pole gives rise to a prominent resonance. The value of the normalized cross section $`R=\sigma (e^+e^{}t\overline{t})/\sigma (e^+e^{}\mu ^+\mu ^{})`$ at the resonance energy is dominated by the contribution from the would-be toponium ground-state, which is of the form

$$R_1=R_1^{\mathrm{LO}}\rho _1[c_v^2(m_t)+\frac{C_F^2\alpha _s^2}{12}c_v(m_b)\left(d_v(m_b)+3\right)+\mathrm{}],$$
(3)
with $`R_1^{\mathrm{LO}}=6\pi N_cQ_t^2|\psi _1^C(0)|^2/\left(m_t^2\mathrm{\Gamma }_t\right)`$. The contributions from the higher Coulomb-like poles and the continuum are not included in Eq. (3), and we postpone the complete analysis to a future publication. It is understood that $`\alpha `$ appearing in $`\mathrm{\Gamma }_1^{\mathrm{LO}}`$ and $`R_1^{\mathrm{LO}}`$ is to be evaluated at the mass scale of the respective resonance.

Starting from $`𝒪(\alpha _s^2)`$, $`c_v(\mu )`$ is infrared (IR) divergent. This divergence arises in the process of scale separation and is canceled against the ultraviolet (UV) one of the effective-theory result for the wave function at the origin. In our approach, dimensional regularization with $`d=42ϵ`$ space-time dimensions is used to handle the divergences, and the formal expressions derived from the Feynman rules of the effective theory are understood in the sense of the threshold expansion. This formulation of effective theory possesses two crucial virtues: the absence of additional regulator scales and the automatic matching of the contributions from different scales. For convenience, we subtract the IR and UV poles in $`ϵ`$ according to the modified minimal-subtraction ($`\overline{\mathrm{MS}}`$) prescription and set $`\mu =m_q`$, so that $`c_v(m_q)`$ is devoid of logarithms. The latter is known through $`𝒪(\alpha _s^2)`$ and reads

$`c_v(m_q)=1{\displaystyle \frac{\alpha _s(m_q)}{\pi }}2C_F+\left({\displaystyle \frac{\alpha _s(m_q)}{\pi }}\right)^2[({\displaystyle \frac{151}{72}}`$ (4)
$`+{\displaystyle \frac{89\pi ^2}{144}}{\displaystyle \frac{5\pi ^2}{6}}\mathrm{ln}2{\displaystyle \frac{13}{4}}\zeta (3))C_AC_F+({\displaystyle \frac{23}{8}}{\displaystyle \frac{79\pi ^2}{36}}`$
$`+\pi ^2\mathrm{ln}2{\displaystyle \frac{1}{2}}\zeta (3))C_F^2+({\displaystyle \frac{22}{9}}{\displaystyle \frac{2\pi ^2}{9}})C_FT_F`$
$`+{\displaystyle \frac{11}{18}}C_FT_Fn_l]+\mathrm{},`$
where $`\alpha _s`$ is renormalized in the $`\overline{\mathrm{MS}}`$ scheme, $`C_A=N_c`$, $`T_F=1/2`$, $`n_l`$ is the number of light-quark flavors, and $`\zeta (x)`$ is Riemann’s $`\zeta `$ function with value $`\zeta (3)=1.202057\mathrm{}`$. To the order considered, we have $`d_v(m_q)=1`$.

The corrections to $`|\psi _1^C(0)|^2`$ read

$`\rho _1=1+{\displaystyle \frac{\alpha _s}{\pi }}\left[\left(4{\displaystyle \frac{2\pi ^2}{3}}\right)\beta _0+{\displaystyle \frac{3}{4}}a_1\right]`$ (5)
$`+\left({\displaystyle \frac{\alpha _s}{\pi }}\right)^2\{[C_AC_F+(2+{\displaystyle \frac{2}{3}}S(S+1))C_F^2]`$
$`\times \pi ^2\mathrm{ln}(C_F\alpha _s)+\left({\displaystyle \frac{5\pi ^2}{3}}+20\zeta (3)+{\displaystyle \frac{\pi ^4}{9}}\right)\beta _0^2`$
$`+\left(4{\displaystyle \frac{2\pi ^2}{3}}\right)\beta _1+\left({\displaystyle \frac{5}{2}}{\displaystyle \frac{2\pi ^2}{3}}\right)\beta _0a_1+{\displaystyle \frac{3}{16}}a_1^2+{\displaystyle \frac{3}{16}}a_2`$
$`+{\displaystyle \frac{9\pi ^2}{4}}C_AC_F+({\displaystyle \frac{33\pi ^2}{8}}{\displaystyle \frac{13\pi ^2}{9}}S(S+1))C_F^2\}`$
$`+{\displaystyle \frac{\alpha _s^3}{\pi }}\{[(2C_AC_F+(4+{\displaystyle \frac{4}{3}}S(S+1))C_F^2)\beta _0`$
$`{\displaystyle \frac{2}{3}}C_A^2C_F+({\displaystyle \frac{41}{12}}+{\displaystyle \frac{7}{12}}S(S+1))C_AC_F^2{\displaystyle \frac{3}{2}}C_F^3]`$
$`\times \mathrm{ln}^2\left(C_F\alpha _s\right)+𝒞_1\mathrm{ln}\left(C_F\alpha _s\right)+\mathrm{}\}+\mathrm{},`$
where $`\beta _i`$ is the $`(i+1)`$-loop coefficient of the QCD $`\beta `$ function ($`\beta _0=11C_A/12T_Fn_l/3,\mathrm{}`$) and $`a_i`$ parameterizes the $`i`$-loop correction to the Coulomb potential ($`a_1=31C_A/920T_Fn_l/9,\mathrm{}`$ ). For the processes under consideration, the total spin of the quark-antiquark pair is $`S=1`$. Nevertheless, we retain the full $`S`$ dependence, so that our result is also applicable to processes with $`S=0`$, such as the decay $`\eta _b\gamma \gamma `$ or the production process $`\gamma \gamma t\overline{t}`$ at a future high-energy photon collider, which is dominated by the $`S`$ wave . The corrections through $`𝒪(\alpha _s^2)`$ have been derived in Ref.  for arbitrary $`n`$. The $`𝒪(\alpha _s^3\mathrm{ln}^2\alpha _s)`$ correction has been obtained in Ref. . In this Letter, we present the $`𝒪(\alpha _s^3\mathrm{ln}\alpha _s)`$ correction by specifying the missing coefficient $`𝒞_1`$ in Eq. (5).

The origin of the logarithmic corrections is the presence of several scales in the threshold problem. A logarithmic integral between different scales yields a term proportional to $`\mathrm{ln}v`$, which becomes $`\mathrm{ln}\alpha _s`$ for bound states that are approximately Coulombic, so that $`v\alpha _s`$. In effective-theory calculations, the scale defining the upper (lower) limit of a logarithmic integral is set to infinity (zero), which induces a UV (IR) divergence. Thus, the logarithmic corrections can be identified with the effective-theory singularities, which dramatically simplifies the calculation. Our analysis proceeds along the lines of Ref.  (see also Ref. ), where similar corrections have been considered for the QED bound-state of positronium. In the calculation, we employ the N3LO effective Hamiltonian derived in Ref.  and take into account the retardation effects due to the chromoelectric dipole interaction of the heavy-quark-antiquark pair with the dynamical ultrasoft gluons studied in Refs. . Our result reads

$`𝒞_1=[(3+{\displaystyle \frac{2\pi ^2}{3}})C_AC_F+({\displaystyle \frac{4\pi ^2}{3}}({\displaystyle \frac{10}{9}}+{\displaystyle \frac{4\pi ^2}{9}})`$
$`\times S(S+1))C_F^2]\beta _0+[{\displaystyle \frac{3}{4}}C_AC_F+({\displaystyle \frac{9}{4}}+{\displaystyle \frac{2}{3}}S(S+1))`$
$`\times C_F^2]a_1+{\displaystyle \frac{1}{4}}C_A^3+({\displaystyle \frac{59}{36}}4\mathrm{ln}2)C_A^2C_F+({\displaystyle \frac{143}{36}}`$
$`4\mathrm{ln}2{\displaystyle \frac{19}{108}}S(S+1))C_AC_F^2+({\displaystyle \frac{35}{18}}+8\mathrm{ln}2{\displaystyle \frac{1}{3}}`$
$`\times S(S+1))C_F^3+({\displaystyle \frac{32}{15}}+2\mathrm{ln}2+(1\mathrm{ln}2)S(S+1))`$
$`\times C_F^2T_F+{\displaystyle \frac{49}{36}}C_AC_FT_Fn_l+({\displaystyle \frac{8}{9}}{\displaystyle \frac{10}{27}}S(S+1))C_F^2T_Fn_l.`$
For the analysis of $`\mathrm{{\rm Y}}`$ sum rules and $`t\overline{t}`$ threshold production, one needs the extension of this result to arbitrary $`n`$, which, leaving aside the trivial $`n`$ dependence of $`|\psi _n^C(0)|^2`$, is given by

$`𝒞_n=𝒞_1+\left[2C_AC_F+\left(4+{\displaystyle \frac{4}{3}}S(S+1)\right)C_F^2\right]\beta _0`$ (7)
$`\times \left(\mathrm{ln}n+\mathrm{\Psi }_1(n+1)2n\mathrm{\Psi }_2(n)3+\gamma _E+{\displaystyle \frac{\pi ^2}{3}}+{\displaystyle \frac{2}{n}}\right)`$
$`+[{\displaystyle \frac{4}{3}}C_A^2C_F+({\displaystyle \frac{41}{6}}{\displaystyle \frac{7}{6}}S(S+1))C_AC_F^2+3C_F^3](\mathrm{ln}n`$
$`\mathrm{\Psi }_1(n)1\gamma _E+{\displaystyle \frac{1}{n}})+({\displaystyle \frac{5}{3}}{\displaystyle \frac{5}{3n^2}})C_AC_F^2,`$
where $`\mathrm{\Psi }_n(x)=d^n\mathrm{ln}\mathrm{\Gamma }(x)/dx^n`$, $`\mathrm{\Gamma }(x)`$ is Euler’s $`\mathrm{\Gamma }`$ function, and $`\gamma _E=0.577216\mathrm{}`$ is Euler’s constant.

The structure of the IR singularities in the Wilson coefficients can be read off from the UV-singular part of the effective-theory result for the wave function at the origin. In this way, we find the $`\mu `$ dependence of $`c_v(\mu )`$ to be

$`c_v^2(\mu )`$ $`=`$ $`c_v^2(m_q)\{1+\alpha _s^2(\mu )\gamma _v^{(2)}\mathrm{ln}{\displaystyle \frac{\mu ^2}{m_q^2}}+{\displaystyle \frac{\alpha _s^3(\mu )}{\pi }}`$ (8)
$`\times [({\displaystyle \frac{3}{2}}\beta _0\gamma _v^{(2)}+\gamma _v^{(3)})\mathrm{ln}^2{\displaystyle \frac{\mu ^2}{m_q^2}}+(2\beta _0\gamma _v^{(2)}`$
$`+{\displaystyle \frac{4}{3}}\gamma _v^{(3)}+\gamma _v^{(3)})\mathrm{ln}{\displaystyle \frac{\mu ^2}{m_q^2}}+\mathrm{}]+\mathrm{}\},`$
where the two-  and three-loop anomalous dimensions of the nonrelativistic vector current are

$`\gamma _v^{(2)}={\displaystyle \frac{1}{2}}C_AC_F+\left(1+{\displaystyle \frac{1}{3}}S(S+1)\right)C_F^2,`$ (10)
$`\gamma _v^{(3)}={\displaystyle \frac{1}{8}}C_A^2C_F+\left({\displaystyle \frac{29}{32}}+{\displaystyle \frac{7}{32}}S(S+1)\right)C_AC_F^2{\displaystyle \frac{5}{16}}C_F^3,`$
$`\gamma _v^{(3)}=\left[{\displaystyle \frac{1}{2}}C_AC_F+\left(2{\displaystyle \frac{11}{9}}S(S+1)\right)C_F^2\right]\beta _0`$
$`+\left({\displaystyle \frac{3}{8}}+{\displaystyle \frac{1}{12}}S(S+1)\right)C_F^2a_1\left({\displaystyle \frac{53}{72}}+{\displaystyle \frac{3}{2}}\mathrm{ln}2\right)C_A^2C_F`$
$`+({\displaystyle \frac{107}{36}}{\displaystyle \frac{3}{2}}\mathrm{ln}2+{\displaystyle \frac{373}{432}}S(S+1))C_AC_F^2+({\displaystyle \frac{7}{8}}`$
$`+3\mathrm{ln}2{\displaystyle \frac{1}{4}}S(S+1))C_F^3+({\displaystyle \frac{8}{5}}+{\displaystyle \frac{3}{2}}\mathrm{ln}2+({\displaystyle \frac{3}{4}}{\displaystyle \frac{3}{4}}\mathrm{ln}2)`$
$`\times S(S+1))C_F^2T_F+{\displaystyle \frac{49}{72}}C_AC_FT_Fn_l+({\displaystyle \frac{4}{9}}{\displaystyle \frac{5}{27}}`$
$`\times S(S+1))C_F^2T_Fn_l,`$
with $`S=1`$. We retain the full $`S`$ dependence in Eqs. (10) and (10) because, for $`S=0`$, they give the anomalous dimension of the nonrelativistic pseudoscalar current $`\psi ^{}\chi `$, which is relevant for two-photon processes. Note that the $`S=0`$ result for $`C_1`$ and $`\gamma _v^{(3)}`$ corresponds to the $`d`$-dimensional spinor algebra in a regularization scheme adopted in  for the calculation of the two-loop hard corrections to the two-photon heavy quarkonium production and annihilation.

Let us now explore the numerical significance of our results. Putting everything together and substituting constants by their approximate numerical values, Eq. (2) becomes

$`\mathrm{\Gamma }_1`$ $``$ $`\mathrm{\Gamma }_1^{\mathrm{LO}}\left(11.70\alpha _s(m_b)7.98\alpha _s^2(m_b)+\mathrm{}\right)`$ (11)
$`\times (10.30\alpha _s5.19\alpha _s^2\mathrm{ln}\alpha _s+17.16\alpha _s^2`$
$`14.38\alpha _s^3\mathrm{ln}^2\alpha _s0.165\alpha _s^3\mathrm{ln}\alpha _s+\mathrm{}).`$
Note that the NNLO contribution due to the second term in the square brackets of Eq. (2) is included in the third factor on the right-hand side of Eq. (11), as the corresponding appearance of $`\alpha _s`$ is of nonrelativistic origin and normalized at the soft scale. Evaluating this using $`\alpha _s(M_Z)=0.1185`$ and $`m_b=5.3`$ GeV , we obtain

$$\mathrm{\Gamma }_1\mathrm{\Gamma }_1^{\mathrm{LO}}(10.449_{\mathrm{NLO}}+1.771_{\mathrm{NNLO}}0.766_{\mathrm{N}^3\mathrm{LO}^{}}+\mathrm{}).$$
(12)
where only the logarithmic N3LO terms are retained, which is indicated by the prime on the subscript. A similar analysis of Eq. (3) with $`m_t=174.3`$ GeV yields

$$R_1R_1^{\mathrm{LO}}(10.244_{\mathrm{NLO}}+0.438_{\mathrm{NNLO}}0.196_{\mathrm{N}^3\mathrm{LO}^{}}+\mathrm{}).$$
(13)
Without the $`𝒪(\alpha _s^3\mathrm{ln}\alpha _s)`$ term, the N3LO contributions in Eqs. (12) and (13) read $`0.560`$ and $`0.148`$, respectively. We learn the following: (i) while the coefficients in Eq. (11) and the analogous series for $`R_1`$ sharply increase in magnitude as we pass from NLO to NNLO, this disquieting trend discontinues as we move on to N3LO; (ii) the coefficients of the known NNLO and N3LO terms are typically of order 10. These observations suggest that the magnitude of the coefficient of the missing non-logarithmic $`𝒪(\alpha _s^3)`$ term is unlikely to exceed this characteristic benchmark by far. This term would then be expected to yield corrections of order 25% and 3% to $`\mathrm{\Gamma }_1`$ and $`R_1`$, respectively. This provides us with an estimate of the residual uncertainty of our approximation as far as the perturbative QCD corrections are concerned. Moreover, the absence of a rapid growth of the coefficients along with the alternating-sign character of the series suggest that the higher-order corrections are likely to be below these estimates. These observations can be substantiated by investigating the scale dependence of $`\mathrm{\Gamma }_1`$ and $`R_1`$. In fact, the shifts in these quantities due to a variation of $`\mu _s`$ by a factor of 2 are reduced from 50% and 13% to 19% and 9%, respectively, as we pass from NNLO to N3LO. The latter values are in the same ballpark as the theoretical uncertainties estimated above. This renders a reliable perturbative description of heavy-quarkonium production and annihilation feasible.

To conclude, we computed the logarithmically enhanced N3LO corrections to the heavy-quarkonium production and annihilation rates. Our results provide a useful hint on the general structure of the high-order corrections and open a new perspective for the theoretical analysis. Together with the $`𝒪(\alpha _s^5m_q)`$ result for the heavy-quarkonium spectrum , they constitute central ingredients for the high-precision analysis of $`\mathrm{{\rm Y}}`$ sum rules and $`t\overline{t}`$ threshold production in $`e^+e^{}`$ and $`\gamma \gamma `$ scattering. Calculation of the remaining non-logarithmic N3LO term appears to be mandatory for reducing the theoretical uncertainty further. Another challenging problem is to complete the resummation of the next-to-next-to-leading logarithms . Our derivation of the three-loop anomalous dimension of the nonrelativistic vector current marks a major step in this direction.

A.A.P. acknowledges discussions with A. Hoang. This work was supported in part by DFG Grant No. KN 365/1-1 and BMBF Grant No. 05 HT1GUA/4. The work of V.A.S. was supported in part by RFBR Project No. 01-02-16171, Volkswagen Foundation Contract No. I/77788, and INTAS Grant No. 00-00313.

Note added:

In a recent paper  the infrared structure of the three-loop corrections to the heavy quark pair production current was analyzed in the effective theory framework. On the basis of this investigation the next-to-next-to leading logarithmic corrections to the heavy quarkonium threshold production were partially resummed. By expanding this result in $`\alpha _s`$ the $`𝒪(\alpha _s^3\mathrm{ln}\alpha _s)`$ correction to the heavy-quarkonium production and annihilation rates can be obtained. The result announced in  for the $`S=1`$ spin-one process agrees with our result for $`C_1`$, Eq. (LABEL:cln).