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# Magnetic susceptibility in quasi one-dimensional Ba2V3O9: chain segmentation versus the staggered field effect

## I Introduction

Recently a quasi one-dimensional magnetic behavior of Ba2V3O9 was clearly revealed by means of the magnetic susceptibility $`\chi (T)`$ and the specific heat $`C_\mathrm{p}(T)`$ measurements in polycrystalline samples Kaul et al. . The data are compatible with the spin $`S=1/2`$ antiferromagnetic (AF) Heisenberg chain model with a nearest neighbor exchange coupling $`J=94\text{K}`$. In addition an anomalous Curie-like upturn of $`\chi (T)`$ was found below 20 K and claimed to be of intrinsic nature because the effect of paramagnetic impurities was ruled out by the analysis of experimental data. This low-$`T`$ behavior of $`\chi (T)`$ was tentatively attributed in Kaul et al.  to the staggered field effect induced by the applied magnetic field. In a quasi one-dimensional spin $`S=1/2`$ chain a low-$`T`$ upturn of $`\chi (T)`$ is expected if the Dzyaloshinskii-Moriya (DM) interaction and/or a staggered $`g`$-factor anisotropy are present in the system Oshikawa and Affleck (1997); Affleck and Oshikawa (1999). Among the $`3d`$-systems, Cu benzoate Dender et al. (1996) and pyrimidine Cu dinitrate Feyerherm et al. (2000) are the most known examples. However the anomalous low-$`T`$ part of $`\chi (T)`$ in Cu benzoate is much larger than in the theory Affleck and Oshikawa (1999) and the physical reason for this discrepancy is not yet clear. For better understanding, a comparative analysis of different sources contributing to the anomalous low-$`T`$ behavior of $`\chi (T)`$ is necessary. In the present paper such an analysis is developed for Ba2V3O9 compound.

The low symmetry of Ba2V3O9 allows both a staggered $`g`$-factor anisotropy and a DM interaction to contribute to the staggered field. We suggest a simple model of vanadium $`3d`$\- and oxygen $`2p`$-orbital structure within magnetic chains and calculate both contributions. Alternatively, we consider a segmented spin chain model where uncompensated spin moments lead to the low- $`T`$ Curie term and compare the results of both models to the experimental $`\chi (T)`$. A segmented AF spin-1/2 chain model was applied earlier Asakawa et al. (1998); Kiryukhin et al. (2001) to explain the magnetic susceptibility measurements in quasi one-dimensional cuprates. In these studies, analytic results Asakawa et al. (1998) and quantum Monte Carlo simulations Kiryukhin et al. (2001) were used, assuming a particular random distribution of broken magnetic bonds (defects). Here we extend the segmented-chain model and compare different distributions of defects or chain segment lengths. To determine the thermodynamic properties of the chains under consideration, we apply the finite-temperature Lanczos method Jaklic and Prelovsek (2000).

## II Orbital structure and the $`g`$-tensor anisotropy

According to Kaul et al.  VO6 octahedra in Ba2V3O9 form edge-sharing chains. The O6 octahedron with an average V–O distance $`2\text{Å}`$ is only slightly distorted, and V4+ ion ($`d^1`$-state) is displaced from the center by about $`0.2\text{Å}`$ towards one of the oxygens shared by two neighboring octahedra. The direction of V-ion off-center displacement distinguishes clearly a local $`z`$-axis in each VO6 octahedron. The energy splitting of vanadium $`d`$-orbitals was suggested Kaul et al.  to be such that $`d_{xy}`$-orbital located in the plane transverse to the local $`z`$-axis is the singly occupied ground state orbital (Figure 1). Results of ab initio calculations of a small cluster confirm this picture. Within a chain the local $`z`$-axis varies in a zig-zag manner thus forming alternating short and long V–O bonds. The resulting $`d`$-orbital arrangement along a chain determines the symmetry and strength of a superexchange (SE) coupling between vanadium spins. Based on standard SE theory we calculate both the isotropic exchange constant $`J_{ij}`$ and the DM vector $`𝐃_{ij}`$ for neighboring V-ions.

First we calculate the $`g`$ tensor components of the V4+ ion in the VO6 octahedron whose size is scaled to the one in Ba2V3O9. Strong variation of V–O covalent bonding due to a V-ion displacement from the central position in the nearly cubic O6 cage splits $`t_{2g}`$ and $`e_g`$ vanadium $`d`$-orbitals. We neglect the extra distortion of the crystal field on V-ions caused by the side ionic groups attached to the chains. Then the diagonal $`g`$ tensor is given by $`g_{}=2(1\mathrm{\Lambda }_{zz}),g_{}=2(1\mathrm{\Lambda }_{})`$, where $`\mathrm{\Lambda }_{}=\mathrm{\Lambda }_{xx}=\mathrm{\Lambda }_{yy}`$, and $`\mathrm{\Lambda }_{\mu \mu }=\lambda _{m0}|0|L_\mu |m|^2/(E_mE_0)`$. Here, $`\lambda 0.03\text{eV}`$ is the constant of spin-orbit coupling for V4+-ions Abragam and Bleaney (1970), $`L_\mu `$ is the orbital angular momentum and $`|0`$, $`|m`$ are ground state and an excited d-orbital state respectively with an excitation energy $`E_mE_0\lambda `$.

For a VO6 octahedron with one unpaired electron on vanadium d-shell we performed ab initio quantum chemical calculations of the ground state $`E_0`$ and excited state $`E_m`$ cluster energies as function of the V4+ ion displacement $`\delta `$ along a local $`z`$-axis. The model cluster \[VO6\]8- was embedded in an octahedral point charge environment and the program package molpro was used. First the restricted Hartree-Fock molecular orbital (MO) wave functions were determined to define an active space of MOs including a variety of valence and virtual orbitals (altogether 23 orbitals arising from strongly hybridized V(3$`d`$) and O(2$`p`$) states). Then the active space was used to take into account effects of electron correlations by performing multireference configurational interaction (MRCI) calculations of the cluster energies when the unpaired electron was placed successively in different $`d`$-orbitals. The results of these post Hartree-Fock calculations (Figure 2) show that $`t_{2g}`$-orbitals are split into the ground state orbital singlet $`|d_{xy}|0`$ and degenerate orbital doublet $`|d_{xz}|1`$, $`|d_{yz}|2`$. At the physical displacement $`\delta =`$0.2 Å, the energy difference between them is $`E_{1,2}E_00.23\text{eV}\mathrm{\Delta }_1`$, while for $`|d_{x^2y^2}|3`$ one has $`E_3E_01.26\text{eV}\mathrm{\Delta }_3`$. Using $`1|L_x|0=2|L_y|0=i`$ and $`3|L_z|0=2i`$ one obtains the following result for the $`g`$-factor anisotropy: $`(g_{}g_{})2\lambda (1/\mathrm{\Delta }_14/\mathrm{\Delta }_3)0.07`$.

Next we define a global reference system with unit vectors $`\widehat{𝐱}𝐚`$, $`\widehat{𝐲}𝐛`$ and $`\widehat{𝐳}𝐚\times 𝐛`$ , where $`𝐚`$ and $`𝐛`$ are orthogonal crystallographic axes in Ba2V3O9. In this system the $`\widehat{g}`$ tensor is decomposed into a uniform $`\widehat{g}_\mathrm{u}`$ and a staggered $`\widehat{g}_\mathrm{s}`$ part, $`\widehat{g}_{\mathrm{}}=\widehat{g}_\mathrm{u}+(1)^{\mathrm{}}\widehat{g}_\mathrm{s}`$, where $`\mathrm{}`$ denotes the V-sites along a chain. The only non-zero components of $`\widehat{g}_\mathrm{s}`$ are $`(\widehat{g}_\mathrm{s})_{yz}=(\widehat{g}_\mathrm{s})_{zy}=g_\mathrm{s}=(g_{}g_{})\mathrm{sin}\alpha \mathrm{cos}\alpha `$, where $`\alpha `$ is a tilt angle. In Ba2V3O9 the local $`z`$-axes are tilted from the chain direction ($`𝐛`$-axis) and $`\alpha 45^{}`$ alternates as $`\mathrm{}`$ runs along the chain. Finally, our calculation leads to a staggered component $`g_\mathrm{s}0.035`$ for Ba2V3O9 .

## III Isotropic exchange and Dzyaloshinskii-Moriya interaction

Considering now the intrachain magnetic coupling we note that for each (AB)-pair of neighboring V-ions the shortest SE path is via the out-of-plane $`p_x`$-orbital which belongs to one bridging oxygen as shown in Figure 1. To estimate the electronic hopping parameter $`t_{d\pi }`$ of the $`\pi `$-bonding between each of occupied $`d_{xy}^{A,B}`$-orbitals and bridging oxygen $`p_x`$-orbital we use Harrison’s prescription Harrison (1989): $`t_{d\pi }=\eta _{pd\pi }\mathrm{}^2r_d^{3/2}/(ma^{7/2})`$, where $`\eta _{pd\pi }=1.36`$, $`\mathrm{}^2/m=7.62\text{eVÅ}`$ and $`r_d=0.98\text{Å}`$ for vanadium. For the average V–O distance $`a2\text{Å}`$ one obtains $`t_{d\pi }1\text{eV}`$. Then from SE theory the isotropic exchange constant is obtained as

$$J\frac{4t_{d\pi }^4}{\left(U_d+\mathrm{\Delta }_{d\pi }\right)^2}\left[\frac{1}{U_d}+\frac{2}{2(U_d+\mathrm{\Delta }_{d\pi })+U_\pi }\right],$$
(1)
where $`U_d`$ and $`U_\pi `$ are the on-site Coulomb integrals on V and O, respectively; $`\mathrm{\Delta }_{d\pi }=ϵ_dϵ_\pi `$ is the energy difference between the vanadium ground state $`d`$\- and oxygen $`p_x`$-orbitals. We have $`\mathrm{\Delta }_{d\pi }>0`$, since Ba2V3O9 is a Mott-Hubbard insulator. We use the following parameter values (in eV): $`U_d=3\mathrm{}4`$, $`U_\pi =2\mathrm{}6`$, and $`\mathrm{\Delta }_{d\pi }5`$, characteristic of vanadium oxides with tetravalent V-ions. This leads to an exchange $`J`$ in the range $`10\text{meV}<J<20\text{meV}`$ in comparison to the experimental value $`J10\text{meV}`$. We conclude that the use of the shortest SE path via the common edge O-ion provides a satisfactory account of the isotropic AF exchange in Ba2V3O9.

For a pair (AB) of V-ions the DM vector can be written Keffer (1962) as $`𝐃_{\mathrm{AB}}=i\left(𝚲_\mathrm{A}𝚲_\mathrm{B}\right)`$ with $`𝚲_{\mathrm{A}/\mathrm{B}}=2\lambda _{m0}m_{\mathrm{A}/\mathrm{B}}|𝐋_{\mathrm{A}/\mathrm{B}}|0_{\mathrm{A}/\mathrm{B}}(E_mE_0)^1J_{\mathrm{A}/\mathrm{B}}^{(m)}`$. Here, $`J_\mathrm{A}^{(m)}=J(m_\mathrm{A},0_\mathrm{B};0_\mathrm{A},0_\mathrm{B})`$ and $`J_\mathrm{B}^{(m)}=J(0_\mathrm{A},m_\mathrm{B};0_\mathrm{A},0_\mathrm{B})`$ are SE constants in similar intermediate configurations where the unpaired electron on the VA\- or VB-ion, respectively, is raised by the spin-orbit interaction to $`m`$th excited $`d`$-state. The symmetry requires $`J(m_\mathrm{A},0_\mathrm{B};0_\mathrm{A},0_\mathrm{B})=J(0_\mathrm{A},m_\mathrm{B};0_\mathrm{A},0_\mathrm{B})J_{\mathrm{AB}}^{(m)}`$. In this notation, the isotropic constant calculated above reads $`J=2J(0_\mathrm{A},0_\mathrm{B};0_\mathrm{A},0_\mathrm{B})2J_{\mathrm{AB}}^{(0)}`$. For the orbital geometry in Figure 1, inspection shows that the only non-zero excited state exchange $`J_{\mathrm{AB}}^{(m)}`$ is for $`m=1`$. This corresponds to the intermediate electronic configuration with occupied $`|d_{xz}`$ state. The matrix elements of $`𝐋_\mathrm{A}`$ and $`𝐋_\mathrm{B}`$ are calculated by referring to a common coordinate system, which yields $`1_\mathrm{A}|𝐋_\mathrm{A}|0_\mathrm{A}1_\mathrm{B}|𝐋_\mathrm{B}|0_\mathrm{B}=2i\widehat{𝐞}_{\mathrm{AB}}`$, where the unit vector $`\widehat{𝐞}_{\mathrm{AB}}`$ is defined as $`\widehat{𝐞}_{\mathrm{AB}}=\widehat{𝐳}_\mathrm{A}\times \widehat{𝐳}_\mathrm{B}`$. To compare $`J_{\mathrm{AB}}^{(1)}`$ and $`J_{\mathrm{AB}}^{(0)}`$, we note that the hopping parameter $`t_{d\pi }^{(1)}`$ between each of the excited vanadium $`d_{xz}^{\mathrm{A},\mathrm{B}}`$-orbitals and the bridging oxygen $`p_x`$-orbital is related to $`t_{d\pi }`$-hopping as $`t_{d\pi }^{(1)}t_{d\pi }\mathrm{sin}\beta `$, where $`t_{d\pi }`$ enters into the definition of $`J_{\mathrm{AB}}^{(0)}`$ and $`\mathrm{sin}\beta (\delta /a)0.1`$. This immediately leads us to the simple result, $`J_{\mathrm{AB}}^{(1)}J_{\mathrm{AB}}^{(0)}\mathrm{sin}\beta `$, hence $`𝐃_{\mathrm{AB}}/J_{\mathrm{AB}}=d\widehat{𝐞}_{\mathrm{AB}}`$, where $`d=(2\lambda /\mathrm{\Delta }_1)\mathrm{sin}\beta 0.025`$.

$`𝐃_{\mathrm{AB}}`$ is staggered along the chain direction, i.e. $`𝐃_{\mathrm{},\mathrm{}+1}=(1)^{\mathrm{}}𝐃`$ due to the property of $`𝐞_{\mathrm{},\mathrm{}+1}`$. The geometric factor $`\mathrm{sin}\beta `$ is a measure of the asymmetry caused by off-center displacements of V-ions. If they are neglected the inversion center at the midpoint of (AB)-pair is restored and $`𝐃_{\mathrm{AB}}=0`$.

## IV Staggered-field model for the susceptibility upturn in Ba2V3O9

Taking both effects described above into account, a magnetic field $`𝐇`$ applied to a chain induces a staggered field $`𝐡`$, which can approximately be written Oshikawa and Affleck (1997); Affleck and Oshikawa (1999) as

$$𝐡\frac{1}{J}𝐃\times 𝐇+\widehat{g}_\mathrm{s}𝐇.$$
(2)
For $`TJ/k_\mathrm{B}`$, the staggered field leads to a contribution to the magnetic susceptibility of the form Affleck and Oshikawa (1999):

$$\chi _\mathrm{s}(T)0.2779c^2\left(\frac{N_\mathrm{A}\mu _0\mu _\mathrm{B}^2}{k_\mathrm{B}}\right)\frac{\mathrm{ln}^{1/2}(J/k_\mathrm{B}T)}{T},$$
(3)
which scales with the factor $`ch/H`$Oshikawa and Affleck (1997). This should be compared with the experimental low-$`T`$ ($`2\text{K}<T<20\text{K}`$) behavior of $`\chi `$ in Ba2V3O9 which is well described by a Curie law, $`\chi _{\mathrm{LT}}=C_{\mathrm{LT}}/T`$Kaul et al. .

The staggered susceptibility $`\chi _\mathrm{s}(T)`$ varies approximately like $`C_\mathrm{s}/T`$. For $`2\text{K}<T<20\text{K}`$, we take into account the slowly varying logarithmic correction by replacing $`\mathrm{ln}^{1/2}(J/k_\mathrm{B}T)`$ with its average value $`1.6`$. Then, we obtain the Curie constant due to the staggered field as $`C_\mathrm{s}1.33c^2(N_\mathrm{A}\mu _0\mu _\mathrm{B}^2/3k_\mathrm{B})=(N_\mathrm{A}\mu _0/3k_\mathrm{B})(\mu _\mathrm{s}^{\mathrm{eff}})^2`$, where the second relation defines the effective staggered magnetic moment $`\mu _\mathrm{s}^{\mathrm{eff}}=\sqrt{1.33}c\mu _\mathrm{B}`$.

In general the factor $`c^2`$ is an angle dependent function of the magnetic field $`𝐇`$ direction: $`c^2(\theta ,\varphi )=_\mu \left(h_\mu /H_\alpha \right)^2`$, $`\alpha =\alpha (\theta ,\varphi )`$. In a polycrystal used in Kaul et al. , the angular average $`c^2=c^2(\theta ,\varphi )`$ is measured. With $`𝐃`$ and $`\widehat{g}_\mathrm{s}`$ given, one obtains $`c^2=(2/3)[d^2+g_\mathrm{s}^2]`$, yielding $`C_\mathrm{s}2.510^3\text{cm}\text{3}\text{K/mol}`$, and correspondingly an effective moment $`\mu _\mathrm{s}^{\mathrm{eff}}410^2\mu _\mathrm{B}`$.

In comparison the experimental values reported in Kaul et al. , namely $`C_{\mathrm{LT}}6.010^2\text{cm}\text{3}\text{K/mol}`$ and $`\mu _{\mathrm{LT}}^{\mathrm{eff}}0.2\mu _\mathrm{B}`$, are much higher. Therefore we conclude that the staggered-field effect alone is not sufficient to explain the low-temperature behavior of the magnetic susceptibility in Ba2V3O9, and a different mechanism must be present.

## V Segmented-chain model for the anomalous susceptibility

The previous magnetic model implies a long-range order of short V–O bonds in each structural VO2-chain. From Figure 1 we infer that several quasi-degenerate energy minima for the short V–O bonds orientation can exist. This expected structural degeneracy is described in an easy way by recalling that a local $`z`$-axis in each VO6 octahedron is defined in our description by the direction of the off-center V-ion displacement as is shown in Fig. 1. Then, for a separate chain, four degenerate ground state structural configurations correspond to the following decomposition of the local $`z`$-axes and their variation along a chain: $`\widehat{𝐳}_{\mathrm{}}=\pm [\widehat{𝐛}\mathrm{cos}\alpha \pm (1)^{\mathrm{}}(\widehat{𝐚}\times \widehat{𝐛})\mathrm{sin}\alpha ]`$, with the tilt angle $`\alpha 45^{}`$. Because of weak interchain interactions and the influence of the side ionic groups, the exact degeneracy can be partly removed. We suggest, however, that the remaining degeneracy can lead to a domain wall formation withing a chain, which does not contradict the X-ray measurements reported in Kaul et al. . Chain segments with differently oriented bonds (domains) can spontaneously form at high temperatures during the growth and preparation of the sample. A chain domain wall with parallel neighboring local $`z_A`$\- and $`z_B`$\- axes corresponds to the ground-state $`d_{xy}^\mathrm{A}`$ and $`d_{xy}^\mathrm{B}`$ orbitals that lie in parallel planes and thus have no short-parth SE connection. Therefore, the exchange interactions between end point spins of neighboring segments are strongly suppressed resulting in broken magnetic bonds which we call defects below.

Chain segmentation is an attractive possibility to explain the observed low-temperature Curie term in the magnetic susceptibility because segments with an odd number of spins lead to uncompensated $`S=1/2`$ states. In the following we calculate this contribution. The effective Hamiltonian used is the one-dimensional isotropic AF Heisenberg model, $`H=J_{\mathrm{}}𝐒_{\mathrm{}}𝐒_{\mathrm{}+1}`$, and we ignore the staggered-field terms discussed before in the following analysis.

For the joint probability of having no defect between positions $`0`$ and $`x`$, but one defect at position $`x`$ on a particular chain, or the probability to find a spin chain of length $`x`$, we use a generalized Poisson distribution of the form

$$P(x)=f(x)\mathrm{exp}\left(_0^xf(t)𝑑t\right).$$
(4)
Here, $`f(x)`$ describes the differential probability to find a defect at the distance $`x`$ measured from a defect located at the origin. For the standard Poisson distribution, $`f(x)=1/\rho `$ is just a constant, i. e., is independent from the distance to the origin.

A Poissonian distribution of chain lengths overemphasizes the number of short chains. Instead, we expect that their fraction is small and the distribution peaks at a finite value because defects which are close by “repel” each other due to their larger elastic energies. Lacking a detailed microscopic model for this mechanism, we simply assume that the probability of defects at a distance $`x`$ grows linearly with $`x`$ like $`f(x)=\frac{\pi }{2}\rho ^2x`$, leading to

$$P(x)=\frac{\pi }{2}\rho ^2x\mathrm{exp}\left(\frac{\pi }{4}\rho ^2x^2\right).$$
(5)
Here, $`\rho `$ is the number of broken bonds per unit length of an infinite chain, i. e., the inverse average chain length. This is the Wigner distribution, well-known from quantum statistics.

## VI Numerical procedure and results

We use the finite-temperature Lanczos method Jaklic and Prelovsek (2000) to calculate the eigenvalues, eigenvectors, and thermodynamic properties for the segmented chains. To comply with the effect of broken bonds, we use open boundary conditions. Then the only symmetries remaining to reduce the size of the problem are $`[H,𝐒^2]=0`$ and $`[H,S_z]=0`$. While the latter can be implemented easily using an appropriate basis, there is no simple way to efficiently incorporate the former. To compute finite-temperature expectation values, we have to store all calculated Lanczos eigenvalues and all of the corresponding eigenvector coefficients in terms of the basis, which is the limiting computational requirement here, in contrast to ground-state calculations.

We have calculated the uniform magnetic susceptibility $`\chi _N`$ for Heisenberg chains with length $`N`$ between two and 24 sites, defined by

$$\chi _N(T)=\frac{N_\mathrm{A}\mu _0g^2\mu _\mathrm{B}^2}{Nk_\mathrm{B}T}\left(\left(S_z^{\mathrm{tot}}\right)^2S_z^{\mathrm{tot}}^2\right),$$
(6)
where $`\mathrm{}`$ denotes the thermal average, $`N_\mathrm{A}`$ is the Avogadro constant, $`\mu _0`$ the magnetic permeability, $`g`$ the gyromagnetic ratio, $`\mu _\mathrm{B}`$ the Bohr magneton, and $`k_\mathrm{B}`$ the Boltzmann constant. For the present nonmagnetic system $`S_z^{\mathrm{tot}}=0`$.

To illustrate the results, Figure 3 shows the temperature dependence of the magnetic susceptibility for chains of length 23 and 24. According to Bonner and Fisher Bonner and Fisher (1964), the maximum of the susceptibility for an infinite Heisenberg chain is given by $`\chi _{\mathrm{}}^{\mathrm{max}}J/(N_\mathrm{A}\mu _0g^2\mu _\mathrm{B}^2)0.147`$ and is reached at a temperature of $`k_\mathrm{B}T_{\mathrm{max}}/J0.641`$. For the 24-site chain, the corresponding results are 0.153 for the maximum susceptibility, and 0.601 for the position of the maximum.

From the low-temperature upturn of $`\chi _N`$ ($`N`$ odd), we have extracted the effective moment $`\mu _{\mathrm{eff}}(N)`$ for each value of $`N`$. These data are shown in Figure 4 as the open squares. The effective moments as a function of the inverse chain length scale perfectly according to $`\mu _{\mathrm{eff}}(N)=\sqrt{3/N}\mu _\mathrm{B}`$. The factor $`\sqrt{3}`$ originates from the definition of the effective moment via Curie’s law, $`\chi _\mathrm{C}=N_\mathrm{A}\mu _0\mu _{\mathrm{eff}}^2/(3k_\mathrm{B}T)`$.

The effective moment as a function of the mean chain length $`N`$ after averaging over chains of different size (even and odd) is shown in Figure 3 as open circles, representing the Wigner distribution and diamonds, representing the Poisson distribution. Data are shown for $`N11`$, because for a larger mean length, the chains of size greater than 24 would contribute significantly to the average susceptibility.

The main effect for both averages is to reduce the magnetic moment for short mean chain lengths. For the Wigner distribution, this is due to the linear suppression of the weight of the susceptibilities for the shortest chains, whereas for the Poisson distribution, the moment reduction is due to a comparatively large weight of the longer chains in the partition sum. Independent of how the average is performed, the effective moment is reduced because chains with an even site number, and thus no Curie term at low $`T`$, are also included in the average. The data suggest that for mean chain lengths $`N`$ larger than 10, the average effective moment depends only weakly on the details of defect distribution.

In Figure 5, the experimental data for the susceptibility $`\chi `$ of Ba2V3O9 are plotted as $`\chi T`$ versus temperature $`T`$. A fit to these between $`T=2\mathrm{K}`$ and 10 K of the form $`\chi =C/T+\chi _{\mathrm{VV}}`$ with $`C=N_\mathrm{A}\mu _0\mu _{\mathrm{eff}}^2/(3k_\mathrm{B})`$ yields an average moment of $`\mu _{\mathrm{eff}}0.2\mu _\mathrm{B}`$. A mean chain length of the order of 75 spins would be necessary to explain the experimentally observed Curie upturn by the segmentation of VO2 chains.

## VII Conclusion

We have discussed two alternative models for the anomalous Curie term in the low-$`T`$ susceptibility of Ba2V3O9. We find that within our approximate calculation the staggered field mechanism is far too small to explain the observed effective moment. Therefore we propose a different mechanism for the Curie term which is based on chain segmentation due to broken magnetic bonds which leads to uncompensated effective moments on segments with odd number of spins. We find that a rather low concentration of $`10^2`$ broken bonds can explain the observed Curie term. A definite distinction between the two models requires the investigation of the field-orientation dependence of the susceptibility in monocrystals of Ba2V3O9.

###### Acknowledgements.

We wish to thank Henk Eskes for supplying his exact-diagonalization routines which were included in the finite-temperature Lanczos code used here. We thank Enrique Kaul for discussions and for supplying his experimental data.


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# CPHT-RR 071.0902 Two 𝐴𝑑𝑆₂ branes in the Euclidean 𝐴𝑑𝑆₃

Abstract

We compute the density of open strings stretching between $`AdS_2`$ branes in the Euclidean $`AdS_3`$. This is done by solving the factorization constraint of a degenerate boundary field, and the result is checked by a Cardy-type computation. We mention applications to branes in the Minkowskian $`AdS_3`$ and its cigar coset.

The $`AdS_2`$ D-branes in $`AdS_3`$ have received some attention after the work of Bachas and Petropoulos . After some semi-classical studies , important progress was made with the determination of exact boundary states  and open-string spectra  for the $`AdS_2`$ branes in the Euclidean $`AdS_3`$. This progress relies on the understanding of closed string theory in $`AdS_3`$ and its Euclidean version $`H_3^+`$ .

However, the determination of the boundary states was done by solving the factorization constraint of only one degenerate bulk field. Their consistency is thus far from being proven . Another problem appeared in , where it was argued that a consistent density of state for open strings stretched between two different $`AdS_2`$ branes could not be found by solving the boundary factorization constraints. It would be very strange that each individual $`AdS_2`$ brane would be physical, but that one could not consistently stretch open strings between them.

By examining carefully the analyticity properties of the density of state, I will argue that it is in fact possible to find a solution to the boundary factorization constraint for two different $`AdS_2`$ branes. The result can be found in eqs. (6) and (7) (written in terms of reflection amplitudes; I will explain their relation with open-string densities).

This result is not only reassuring for the consistency of the $`AdS_2`$ branes in $`H_3^+`$, but also has implications for branes in $`AdS_3`$ and the cigar $`SL(2,)/U(1)`$. Indeed, strings stretching between two opposite $`AdS_2`$ branes are related by spectral flow to strings with winding one-half. Thus, our result (6) gives the density of long strings with odd winding number living on a single $`AdS_2`$ brane in $`AdS_3`$. As predicted in , this differs from the density of long strings with even winding number. Moreover, the $`AdS_2`$ branes descend to D1 branes in the cigar, which have open string modes with half-integer winding. Their density is also given by eq. (6), see . This was in fact the original motivation for this work.

The plan is as follows. First the density of states $`N(j|r_1,r_2)`$ and reflection amplitude $`R(j|r_1,r_2)`$ for open strings between two $`AdS_2`$ branes are introduced. The constraint on $`R(j|r_1,r_2)`$ is written (1) and the solution given explicitly (3)-(7). These formulas, and the sense in which they solve (1), are then made precise by a discussion of the choice of the branch cuts in the function $`S_k^{}(x)`$ (5). These results on the open string spectrum are checked by a Cardy-like computation using the boundary state (12). The note ends with a brief explanation of why the spectrum of open strings between two different $`AdS_2`$ branes was not found in .

Now let me define precisely the quantities I want to compute and the notations I will use. The spectrum of strings in $`H_3^+`$ is made of continuous representations of $`SL_2()`$ with a spin $`j=\frac{1}{2}+iP\frac{1}{2}+i`$ and a Casimir $`j(j+1)`$. All these states behave asymptotically as plane waves. If we write $`ds^2=d\psi ^2+\mathrm{cosh}^2\psi (e^{2\chi }d\nu ^2+d\chi ^2)`$ the metric of $`H_3^+`$, then we will be interested in $`AdS_2`$ branes of equations $`\psi =r`$ for some real constant $`r`$.

The spectrum of strings stretching between two such branes $`\psi =r_1`$ and $`\psi =r_2`$ can be described by a density of states $`N(j|r_1,r_2)=N(P|r_1,r_2)`$. This is linked to another physical quantity, the reflection amplitude $`R(j|r_1,r_2)`$ such that $`N(j|r_1,r_2)=\frac{1}{2\pi i}\frac{}{j}\mathrm{log}R(j|r_1,r_2)`$. The reflection amplitude describes the reflection of an incoming plane wave of spin $`j`$ coming from spatial infinity, into an outgoing wave with a phase $`R(j|r_1,r_2)`$; so $`R(j|r_1,r_2)`$ comes with the pysical requirement that its modulus should be one, expressing the unitarity of the reflection process. This is equivalent to $`N(j|r_1,r_2)`$ being real.

The definition of the reflection amplitude holds for general quantum mechanical systems living on noncompact spaces, so that we can define asymptotic states and study their reflection properties. In general the density of states suffers from a universal large volume divergence, which can be regularized by considering relative reflection amplitudes and densities of states. In our case this means that we will in fact consider $`\frac{R(j|r_1,r_2)}{R(j|0,0)}`$ (we will sometimes keep this regularization implicit, as we already did in the above relation between $`R(j|r_1,r_2)`$ and $`N(j|r_1,r_2)`$).

The consistency condition deriving from factorization constraints was found in (formula (4.43))

$`{\displaystyle \frac{R(j+\frac{1}{2}|r_1,r_2)}{R(j\frac{1}{2}|r_1,r_2)}}={\displaystyle \frac{2j}{2j+1}}e_{}(j{\displaystyle \frac{1}{2}}|r_1,r_2),j{\displaystyle \frac{1}{2}}+i,`$ (1)
where we use the function

$`e_{}(j|r_1,r_2)`$ $`=`$ $`{\displaystyle \frac{\mathrm{\Gamma }(1+b^2(2j1))\mathrm{\Gamma }(b^2(2j+1))}{\mathrm{sin}\pi b^22j}}\times `$ (2)
$`\times `$ $`\mathrm{\Pi }_{s=\pm }\mathrm{cos}(\pi b^2j+s{\displaystyle \frac{i}{2}}(r_1+r_2))\mathrm{sin}(\pi b^2j+s{\displaystyle \frac{i}{2}}(r_1r_2)),`$
where $`b^2`$ is related to the level $`k`$ by $`b^2=\frac{1}{k2}`$, and we omitted a $`b`$-dependent factor. Note that these quantities were originally written in terms of parameters $`\rho _{1,2}`$ instead of $`r_{1,2}`$, but solving the case $`r_1=r_2`$ was enough to determine $`\rho `$ as a function of $`r`$ and $`b`$. Moreover, note that the consistency condition (1) involves the analytic continuation of the amplitude $`R(j|r_1,r_2)`$ outside the physical range. This continuation will give rise to subtleties when $`r_1r_2`$.

Now let me solve the equation (1). First recall the solution when $`r_1`$=$`r_2`$, already found in :

$`R(P|r,r)={\displaystyle \frac{S_k(\frac{r}{\pi b^2}+P)}{S_k(\frac{r}{\pi b^2}P)}},`$ (3)
here we omit $`r`$-independent factors and use the function $`S_k`$

$`\mathrm{log}S_k(x)=i{\displaystyle _0^{\mathrm{}}}{\displaystyle \frac{dt}{t}}\left({\displaystyle \frac{\mathrm{sin}2tb^2x}{2\mathrm{sinh}b^2t\mathrm{sinh}t}}{\displaystyle \frac{x}{t}}\right).`$ (4)
For $`R(j|r,r)`$, let me write an ansatz obtained by replacing $`S_k`$ with a new function $`S_k^{}`$ in eq. (3) :

$`\mathrm{log}S_k^{}(x)=i{\displaystyle _0^{\mathrm{}}}{\displaystyle \frac{dt}{t}}\left({\displaystyle \frac{\mathrm{cosh}t\mathrm{sin}2tb^2x}{2\mathrm{sinh}b^2t\mathrm{sinh}t}}{\displaystyle \frac{x}{t}}\right).`$ (5)
This function $`R(P|r,r)=\frac{S_k^{}(\frac{r}{\pi b^2}+P)}{S_k^{}(\frac{r}{\pi b^2}P)}`$ can also be rewritten

$`R(j|r,r)=\sqrt{{\displaystyle \frac{R(j|r+i\frac{\pi }{2},r+i\frac{\pi }{2})R(j|ri\frac{\pi }{2},ri\frac{\pi }{2})}{R(j|i\frac{\pi }{2},i\frac{\pi }{2})R(j|i\frac{\pi }{2},i\frac{\pi }{2})}}}R(j|0,0).`$ (6)
Once we know a reflection amplitude $`R(j|r,r)`$ satisfying (1), it is easy to find a solution with arbitrary $`r_{1,2}`$:

$`R(j|r_1,r_2)=R(j|{\displaystyle \frac{r_1+r_2}{2}},{\displaystyle \frac{r_1+r_2}{2}})R(j|{\displaystyle \frac{r_1r_2}{2}},{\displaystyle \frac{r_2r_1}{2}})R(j|0,0)^1.`$ (7)
Our expressions for $`R(j|r,r)`$ and $`R(j|r_1,r_2)`$ are perfectly well-defined and regular on the physical line $`j\frac{1}{2}+i`$. However, in order to prove that our ansatz (6) satisfies eq. (1), we have to define the analytic continuations involved in eq. (1) as well as the squareroot in (6). First notice that the function $`S_k(x)`$ is analytic in the strip $`|\mathrm{}x|<\frac{1+b^2}{2b^2}`$ and satisfies

$`{\displaystyle \frac{S_k(x\frac{i}{2})}{S_k(x+\frac{i}{2})}}=2\mathrm{cosh}\pi b^2x,`$ (8)
so it can be continued to a meromorphic function on the whole complex plane. Similarly, $`S_k^{}(x)`$ is analytic in the strip $`|\mathrm{}P|<\frac{1}{2}`$. In order to evaluate eq. (1) we need to go to the boundary of this strip, where we meet singularities. Using eq. (8), $`R(P|r,r)^2`$ can easily be defined as a meromorphic function in the whole complex plane, and it satisfies (the square of) eq. (1). However, $`R(P|r,r)`$ has branch cuts due to the square root. Indeed, the function $`S_k^{}(x)^2`$ has a pole at $`x=\frac{i}{2}`$ and a zero at $`x=\frac{i}{2}`$, as we can see from eq. (8) and the identity

$`S_k^{}(x)^2={\displaystyle \frac{S_k(x+\frac{i}{2b^2})S_k(x\frac{i}{2b^2})}{S_k(\frac{i}{2b^2})S_k(\frac{i}{2b^2})}}S_k(0)^2`$ (9)
Branch cuts of $`S_k^{}(x)`$ originate at this pole and this zero. Notice that arguments of the reflection amplitude belonging to the physical line $`j=\frac{1}{2}+i`$ correspond to real values for the argument $`x`$ of $`S_k^{}`$. By definition (5), the latter function is regular on the real line, thus its branch cuts cannot cross the real line.

The full determination of the branch cuts of $`S_k^{}`$ is linked with the interpretation of the factorization constraint (1). Indeed, this constraint should hold in the physical range $`j\frac{1}{2}+i`$, whereas for such $`j`$ the quantity $`R(j+\frac{1}{2}|r_1,r_2)`$ needs not even be defined. This comes from the fact that this constraint was obtained from the factorization of an unphysical field $`\mathrm{\Phi }^{\frac{1}{2}}`$. As a result, we need to use an analytical continuation of $`R(j|r_1,r_2)`$ to unphysical regions, but we have to allow the possibility of meeting branch cuts. However, the r. h. s. of (1) is a meromorphic function on the whole complex plane. So it is natural to define the analytic continuation of $`R(j|r_1,r_2)`$ outside the physical line by requiring the l. h. s. of (1) to be meromorphic. Equivalently, we require the constraint eq. (1) to hold for all $`j`$s, not only $`j\frac{1}{2}+i`$. This means in particular that the two branch cuts of $`S_k^{}`$ starting at $`x=\pm \frac{i}{2}`$ have to be correlated, in order for the l. h. s. of (1) not to have any branch cuts. We thus want $`S_k^{}(x+\frac{i}{2})`$ and $`S_k^{}(x\frac{i}{2})`$ to hit branch cuts simultaneously, so the branch cuts of $`S_k^{}(x)`$ originating at $`x=\pm \frac{i}{2}`$ should be located either at $`x=\pm \frac{i}{2}_+`$, or at $`x=\pm \frac{i}{2}+_+`$. Then the function $`\frac{R(j+\frac{1}{2}|r,r)}{R(j\frac{1}{2}|r,r)}`$ is meromorphic and satisfies eq. (1).

To check these results, one can use them to evaluate the annulus amplitude, and compare it with the similar quantity computed from the boundary states. We now write this computation, but for brevity we neglect all the regularization problems because they have already been dealt with in . This means for instance that we use the character $`\chi _P(q)=\frac{q^{b^2P^2}}{\eta (\tau )^3}`$ for the continuous representation of spin $`j=\frac{1}{2}+iP`$, ignoring the infinite factor coming from the ground state degeneracy. More generally, we will work modulo numerical and $`\tau `$-dependant factors, since the normalizations have already been fixed in . Also, we will not write explicitly the regularization of the volume divergence which we already mentioned. This regularization consists in using $`N(j|r_1,r_2)N(j|0,0)`$, it allows us to ignore $`r_1,r_2`$-independant terms.

We now compute the one-loop partition function of an open string stretching between the two D-branes of parameters $`r_1`$ and $`r_2`$,

$`Z_{r_1,r_2}(\stackrel{~}{q})`$ $`=`$ $`{\displaystyle 𝑑PN(P|r_1,r_2)\chi _P(q)}`$ (11)
$`=`$ $`{\displaystyle }dP\chi _P(q){\displaystyle \frac{}{P}}(\mathrm{log}R({\displaystyle \frac{1}{2}}+iP|{\displaystyle \frac{r_1+r_2}{2}},{\displaystyle \frac{r_1+r_2}{2}})`$
$`+\mathrm{log}R({\displaystyle \frac{1}{2}}+iP|{\displaystyle \frac{r_1r_2}{2}},{\displaystyle \frac{r_1r_2}{2}}))`$
$`=`$ $`{\displaystyle 𝑑P\chi _P(q)\frac{}{P}\mathrm{log}\frac{S_k(\frac{r_1+r_2}{2\pi b^2}+P)S_k^{}(\frac{r_1r_2}{2\pi b^2}+P)}{S_k(\frac{r_1+r_2}{2\pi b^2}P)S_k^{}(\frac{r_1r_2}{2\pi b^2}P)}}`$
$`=`$ $`{\displaystyle 𝑑P\chi _P(q)𝑑t\frac{\mathrm{cos}2tb^2P}{\mathrm{sinh}b^2t\mathrm{sinh}t}\left(\mathrm{cos}\frac{r_1+r_2}{\pi }t+\mathrm{cosh}t\mathrm{cos}\frac{r_1r_2}{\pi }t\right)}`$
$`\stackrel{t=2\pi P^{}}{=}`$ $`{\displaystyle }dP^{}\chi _P^{}(\stackrel{~}{q})[{\displaystyle \frac{\mathrm{cosh}^2\pi P^{}\mathrm{cos}2r_1P^{}\mathrm{cos}2r_2P^{}}{\mathrm{sinh}2\pi b^2P^{}\mathrm{sinh}2\pi P^{}}}`$
$`{\displaystyle \frac{\mathrm{sinh}^2\pi P^{}\mathrm{sin}2r_1P^{}\mathrm{sin}2r_2P^{}}{\mathrm{sinh}2\pi b^2P^{}\mathrm{sinh}2\pi P^{}}}].`$
This should be equal to the closed-string cylinder diagram, computed using the boundary state

$`\mathrm{\Phi }_{n,p}^j(z)_r={\displaystyle \frac{e^{r(2j+1)}+(1)^ne^{r(2j+1)}}{\mathrm{\Gamma }(1+j+\frac{n}{2})\mathrm{\Gamma }(1+j\frac{n}{2})}}\mathrm{\Gamma }(1+b^2(2j+1))\mathrm{\Gamma }(2j+1){\displaystyle \frac{2^{\frac{3}{4}}b^{\frac{1}{2}}\nu _b^{j+\frac{1}{2}}\delta (p)}{|z\overline{z}|^{2\mathrm{\Delta }_j}}}.`$ (12)
Here we used the Fourier transform $`\mathrm{\Phi }_{n,p}^j`$ of the basic bulk field $`\mathrm{\Phi }^j(u)`$, defined as $`\mathrm{\Phi }_{n,p}^j=d^2ue^{in\mathrm{arg}(u)}|u|^{2j2ip}\mathrm{\Phi }^j(u)`$. Now the cylinder diagram is

$`Z_{r_1,r_2}^{\mathrm{cylinder}}(\stackrel{~}{q})={\displaystyle 𝑑P^{}\chi _P^{}(\stackrel{~}{q})\underset{n}{}𝑑p\mathrm{\Phi }_{n,p}^{\frac{1}{2}+iP^{}}(\frac{i}{2})_{r_1}^{}\mathrm{\Phi }_{n,p}^{\frac{1}{2}+iP^{}}(\frac{i}{2})_{r_2}}.`$ (13)
In order to check that $`Z_{r_1,r_2}^{\mathrm{cylinder}}=Z_{r_1,r_2}`$ holds (modulo the numerical factors and the $`r_1,r_2`$-independant terms that we neglect), we would need to compute $`\mathrm{\Phi }_{n,p}^{\frac{1}{2}+iP^{}}(\frac{i}{2})_{r_1}^{}\mathrm{\Phi }_{n,p}^{\frac{1}{2}+iP^{}}(\frac{i}{2})_{r_2}`$. It is easy to see that this quantity depends on $`n`$ only through the parity of $`n`$. More precisely, it corresponds to the term (11) if $`n`$ is even, and to the term (11) if $`n`$ is odd222Of course, in both cases $`_n`$ gives an infinite result. This can be dealt with by cutting off this sum exactly as in ..

Let me finally explain why no solution to eq. (1) was found in  when $`r_1r_2`$. In , equation (1) was not used as such but rewritten in the form

$`|R(j+{\displaystyle \frac{1}{2}}|r_1,r_2)|^2={\displaystyle \frac{2j}{2j+1}}e_{}(j{\displaystyle \frac{1}{2}}|r_1,r_2),`$ (14)
which was shown not to admit solutions for $`r_1r_2`$. This is simply because the r. h. s. is not a real positive number for all physical values of $`j`$ if $`r_1r_2`$. But the derivation of eq. (14) from eq. (1) implicitly assumes that $`R(\overline{j}|r_1,r_2)=\overline{R(j|r_1,r_2)}`$. This does not hold for the $`R(j|r,r)`$ that we defined, given the locations of the branch cuts, which are not related by $`j\overline{j}`$. A way to see that is to notice that on the branch cuts the argument of the square roots is pure imaginary; and if the function $`\sqrt{z}`$ has a branch cut $`i_+`$ in the $`z`$-plane then it does not satisfy $`\overline{\sqrt{z}}=\sqrt{\overline{z}}`$.

Acknowledgements

I am very grateful to V. Schomerus and J. Teschner for collaborating on related issues, discussing the present results, and making helpful comments on this manuscript. I thank the AEI, Potdam for hospitality when this research was done.


text:
# Specific heat and 𝜇⁺SR measurements in Gd(hfac)3NITiPr molecular magnetic chains: indications for a chiral phase without long range helical order

## I Introduction

For three-dimensional (3D) $`XY`$ helimagnets, KawamuraKawamura (1) proposed a new universality class as a consequence of frustration. In addition to the SO(2) symmetry of the spin variable $`𝐒_𝐫`$, there is a further degree of freedom, the spin chirality,Villain (2) defined as $`\kappa _{12}=[𝐒_{𝐫_1}\times 𝐒_{𝐫_2}]^z/|\mathrm{sin}(Qa)|`$ ($`𝐐`$ is the pitch of the helical ground state, $`𝐒_{𝐫_1}`$ and $`𝐒_{𝐫_2}`$ are spins on nearest neighbor planes perpendicular to $`𝐐`$). For $`T=0`$, the order parameter $`\kappa _{12}=\pm 1`$ describes the clockwise or anti-clockwise degeneracy Z2 of the helical structure. If chiral order and spin order occur simultaneously, the order parameter space becomes Z$`{}_{2}{}^{}\times `$ SO(2), leading to a new universality class.

For quasi one-dimensional (1D) helimagnets, a different behavior was predicted by Villain.Statphys (3) In addition to the low temperature ($`T<T_N`$) 3D long range helical phase and to the high temperature ($`T>T_0`$) paramagnetic one, Villain proposed that a chiral phase is stable for $`T_N<T<T_0`$. The chirality order parameter associated to a nearest neighbor spin pair is $`\kappa _n=[𝐒_n\times 𝐒_{n+1}]^z/|\mathrm{sin}(Qa)|`$. The chiral phase can be described as a collection of corkscrews that turn all clockwise or all anti-clockwise, whereas their phases are random.Statphys (3) Due to the Ising nature of chirality, $`T_0`$ results greater than $`T_N`$ because the chirality-chirality correlation function is stronger than the usual spin-spin correlation. In fact the chiral correlation length $`\xi _\kappa `$, defined via the chirality-chirality correlation function $`\kappa _1\kappa _{n+1}A\mathrm{exp}(na/\xi _\kappa )`$, diverges exponentially as temperature is decreased $`\xi _\kappa \mathrm{exp}(|J|/T)`$ (where $`J`$ is the exchange constant), while the spin correlation length $`\xi _s`$, defined via the spin-spin correlation function $`𝐒_1𝐒_{n+1}A^{}\mathrm{exp}(na/\xi _s)`$, diverges as a power law $`\xi _s|J|/T`$.Kawa (4) As a consequence, an anomaly is expected at $`T_0`$ for the physical properties related to $`\kappa _1\kappa _{n+1}`$, such as the magnetic specific heat, while the quantities related to $`𝐒_1𝐒_{n+1}`$, such as the magnetic susceptibility, are expected to behave critically only at $`T_N`$. At $`T_0`$, a continuous phase transition or a first-order one can be present.Statphys (3)

Villain’s predictionStatphys (3) was tested in the molecular-based quasi-1D magnet Gd(hfac)3NITiPrBartolome (5, 6) \[hfac is hexafluoro-acetylacetonate and NITiPr is 2-isoPropyl-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazolyl-1-oxyl 3-oxide\]; iPr are isoPropyl organic radicals (with spin $`s=1/2`$) that alternate with rare-earth Gd3+ magnetic ions (with spin $`S=7/2`$) along the chain direction, $`z`$. The spins interact through competing nearest-neighbor ($`J_1>0`$) and next nearest-neighbor ($`J_2<0`$ and $`J_2^{}<0`$) exchange constants along the chain

$``$ $`{}_{i,\mathrm{intra}}{}^{}={\displaystyle \underset{n=1}{\overset{N/2}{}}}\{J_1(𝐒_{i,2n1}𝐬_{i,2n}+𝐬_{i,2n}𝐒_{i,2n+1})`$ (1)
$``$ $`J_2(𝐒_{i,2n1}𝐒_{i,2n+1})+D(S_{i,2n1}^z)^2g\mu _B𝐇𝐒_{i,2n1}`$ (2)
$``$ $`J_2^{}(𝐬_{i,2n}𝐬_{i,2n+2})g^{}\mu _B𝐇𝐬_{i,2n}\}`$ (3)
where the index $`n`$ refers to the spin position along the $`i`$-th chain. $`D>0`$ is an effective anisotropy favouring the spins to lie in the $`xy`$ plane (perpendicular to the chain axis, $`z`$). $`H`$ is an external magnetic field and $`g,g^{}`$ are the gyromagnetic factors of the spins $`S`$ and $`s`$, respectively. The next-nearest neighbor antiferromagnetic exchange is dominant, leading to a helical ground state with pitch $`\pm Qa=\pm \mathrm{cos}^1\left[\frac{1}{2(\delta +\delta ^{})}\right]`$, where $`\delta =(|J_2|S^2)/(J_1sS)`$, $`\delta ^{}=(|J_2^{}|s^2)/(J_1sS)`$ and $`2(\delta +\delta ^{})>1`$. Different chains interact through a weak ferromagnetic interchain exchange ($`0<J_{}<<J_1`$)

$$_{\mathrm{inter}}=\underset{ij}{}\underset{n=1}{\overset{N}{}}\left[J_{}(𝐒_{i,n}𝐬_{j,n})\right]$$
(4)
so that the total Hamiltonian of a collection of $`M`$ weakly interacting chains is $`=_{\mathrm{inter}}+_{i=1}^M(_{i,\mathrm{intra}})`$. Magnetic susceptibility and zero field specific heat measurementsAffronte (6) were systematically performed on Gd(hfac)3NITiPr: while no anomaly was found in the magnetic susceptibility, a $`\lambda `$-type peak, like a second order phase transition, was clearly observed in the specific heat for $`T2`$K. Moreover, a linear $`T`$-dependence was found for $`C(T)`$ at very low temperatures, inconsistently with helical 3D long range order (which would give $`T^3`$). This overall behavior was interpretedAffronte (6) in terms of a chiral phase transition for $`T_02`$K although the phase transition at $`T_N`$ to helical long range order, predicted by Villain,Statphys (3) was not observed down to the lowest investigated temperature ($`T_{\mathrm{min}}=0.175`$K for Gd(hfac)3NITiPr). This was tentatively explainedAffronte (6) taking into account aging effects due to the moderate lability of the organic radicals: even in very good and fresh samples, chains are reduced to segments of finite length and this has the effect of destroying the phase coherence necessary for the onset of 3D helical long range order. On the contrary, chiral order is compatible with the presence of finite segments since, for its onset, it is only required that the chirality of the segments is the same, a much less strict condition to be fulfilled. In fact, while the $`\lambda `$-type anomaly in the specific heat is very intense and robust and its position does not change even in degradated samples, aging effects strongly influence the magnetic susceptibility.Affronte (6)

In this paper, we report new specific heat measurements in magnetic field that demonstrate the magnetic nature of the phase transition at $`T2`$K. In order to obtain further information about the behavior of the two-spin correlation function, muon spin resonance ($`\mu ^+`$SR) experiments in zero-field were also performed. Such a technique is particularly useful since it does not require the application of an external magnetic field, which in a sample with helical long range order is expected to cause the onset of complicated spin arrangements (“fan” phase).Coqblin (7) To our knowledge, no $`\mu ^+`$SR work on insulating helimagnets has been reported in the literature to date.

The paper is organized as follows. In Section II the new specific heat data are reported, while in Section III the results of $`\mu ^+`$SR experiments are shown. Finally, the conclusions are drawn in Section IV.

## II Specific heat measurements

Details about the preparation of samples can be found in Ref. Benelli, 8. The heat capacity of different pellets of pressed Gd(hfac)3NITiPr micro-crystals was measured by using three different calorimeters and techniques: the adiabatic, the $`ac`$ and the relaxation method. The heat signal was minimized in order to reduce the temperature ($`T`$) variation with respect to the equilibrium state. The best results, on which we concentrate in the following, were obtained by using the relaxation method for which the $`T`$-modulation was less than 0.5% of the base temperature. This implies an experimental resolution of $`\mathrm{log}_{10}t2.5`$ in terms of the reduced temperature $`t=|T/T_01|`$. Measurements in magnetic field were performed by using a Quantum Design PPM-7T System with a 3He insert and we begin presenting the new results of these experiments.

Fig. 1 shows the specific heat $`C`$, normalized to the gas constant $`R=8.314`$J mol-1 K-1, as a function of temperature. In zero field a $`\lambda `$-anomaly is clearly visible at 2.08$`\pm `$0.01K while, at lower temperatures, $`C/R`$ scales to zero with a quasi linear $`T`$-law. Note that the value of the transition temperature is reproducibly found in different samples (compare also data in Ref. Affronte, 6) in spite of their different quality and of the height of the $`\lambda `$-anomaly . The latter gets smoother in a magnetic field of 0.5T (T=Tesla) and is completely removed by the application of a 5T magnetic field. This definitively proves the magnetic origin of the transition, a fact that could not be surely deduced from results of previous experiments.Affronte (6) Concerning the order of the phase transition, an important feature is the absence of latent heat: we evaluated an upper limit of 7x10-3 J mol-1. This fact seems to indicate that the phase transition is of the second order in zero field, although the roundness of the peak, which can be due to the polycrystalline nature of the sample, prevents from determining the value of the critical exponent $`\alpha `$.notalog (9) It is worth noticing that the rounded peak at 2K and the absence of a latent heat might be justified even in the case of a first-order chiral transition by the effect of microscopic random quenched impuritiesImry (10, 11) that are surely present in the magnetic chain.

In order to gain information about the magnetic order, we determined the magnetic entropy removed in the low temperature region $`T<T_0`$, and in particular that below the anomaly. (The magnetic entropy for $`T>T_0`$ was not evaluated since for Gd(hfac)3NITiPr the lattice contribution cannot be estimated in a reliable way owing to the complexity of the crystal structure and to the absence of a non-magnetic isomorph.) Such a calculation was performed using the specific heat data relative to sample C1 in Fig. 2 of Ref. Affronte, 6, since it is considered the best sample hereto obtained, owing to its sensibly higher values of $`C/R`$. We found that the residual magnetic entropy below $`T_0`$ is rather large: 59% of the total magnetic entropy, which is given by $`R[\mathrm{ln}(2s+1)+\mathrm{ln}(2S+1)]=4R\mathrm{ln}2`$.nota (12) Such a large value of the residual magnetic entropy below $`T_0`$ is probably due to a high concentration of defects that prevents the onset of a strong short range order in the paramegnetic phase, as it usually happens in quasi one-dimensional systems. For the sake of comparison, we remind that in the quasi one-dimensional antiferromagnet TMMC, the residual magnetic entropy below the Néel transition temperature $`T_N`$ was estimated to be nearly 1% of the total magnetic entropy.Borsa (13) To obtain the entropy removed below the anomaly at $`T_0`$, one has to subtract the spin wave contribution (responsible for the linear $`T`$-dependence of $`C`$ observed well below $`T_0`$) from the total specific heat. In this way one obtains the value $`\mathrm{\Delta }S=0.59R`$ for the magnetic entropy related to the anomaly, in fair agreement with the value expected for an Ising system $`\mathrm{\Delta }S_{Ising}=R\mathrm{ln}20.69R`$. Such a result may be interpreted as a further indication for the onset, at $`T_0=2.08`$K, of a chiral transition which removes the Z2 degeneracy between clockwise and anticlockwise chirality.

## III $`\mu ^+`$SR measurements

The $`\mu ^+`$SR data were collected in pellets of pressed Gd(hfac)3NITiPr micro-crystals at the ISIS facility (Rutherford Appleton Laboratory, UK), in the temperature range 0.3-300 K, in zero magnetic field (for data in longitudinal applied field, see Ref. lascialfari, 14). After a proper background (titanium sample holder) subtraction, the muon asymmetry A (whose total value is A$``$0.21, close to 0.23, the expected value on the EMU beamline at RAL), can be analyzed by means of a single ”stretched” exponential decay $`e^{(t/\lambda )^{0.5}}`$ in the whole $`T`$-range (see Fig. 2).

This fact implies, in the whole investigated $`T`$-range :

(i) a distribution of relaxation rates $`\lambda `$, witnessed by the stretched behavior;

(ii) the absence of a local field due to long-range magnetic order at the muon site (in presence of long-range magnetic order, one should observeschenck (15) an oscillation in the asymmetry A, caused by the precession of the muon spin around the local field itself, or a loss of asymmetry) ;

(iii) as in the case of short-range magnetic order the muon asimmetry should display a Kubo-Toyabe-like behavior,schenck (15) one guesses a wide distribution of local fields values at the muon site, further broadened by powders average.

Further support for the absence of long-range order comes from the analysis of the temperature behavior of the muon longitudinal relaxation rate $`\lambda `$ (see Fig. 3).

The parameter $`\lambda `$ represents the muon relaxation rate as a result of the muon-lattice interaction. The general formula for $`\lambda `$ in a weak collision approach for fluctuations faster than the muon resonance frequency, $`\omega _R`$, isborsariga (16)

$$\lambda \gamma ^2[J_+(\omega _R)+J_{}(\omega _R)]$$
(5)
where

$$J_\pm =𝑑te^{i\omega _Rt}𝐡_\pm (t)𝐡_\pm (0)$$
(6)
are the spectral densities, at the resonance frequency $`\omega _R`$, of the correlation functions for the local hyperfine (dipolar and contact) field components $`h_\pm `$. Let us now assume that the electronic spin components $`S_\alpha `$ (coming from the Gd ion) and $`s_\alpha `$ (coming from the iPr organic radical) have isotropic fluctuations.

To analyze the muon relaxation rate behavior in terms of scaling laws, we consider the three types of correlation functions that involve two spins.Affronte (6) Thus, Eq. (5) can be rewritten in terms of the collective spin components $`𝐒_𝐪`$ and $`𝐬_𝐪`$ as

$`\lambda `$ $``$ $`\gamma ^2{\displaystyle \frac{1}{N}}{\displaystyle \underset{i,j=1,2}{}}{\displaystyle \underset{𝐪}{}}|𝐡_𝐪|^2{\displaystyle 𝑑t\stackrel{}{\sigma }_{i𝐪}^+(0)\stackrel{}{\sigma }_{j𝐪}^{}(t)}`$ (7)
$`=`$ $`\gamma ^2{\displaystyle \frac{1}{N}}{\displaystyle \underset{i,j=1,2}{}}{\displaystyle \underset{𝐪}{}}|𝐡_𝐪|^2|\stackrel{}{\sigma }_{i𝐪}||\stackrel{}{\sigma }_{j𝐪}|{\displaystyle \frac{1}{\mathrm{\Gamma }_𝐪}}`$ (8)
where $`\stackrel{}{\sigma }_1=𝐒`$ and $`\stackrel{}{\sigma }_2=𝐬`$; $`\mathrm{\Gamma }_𝐪`$ is the decay rate of the collective spin fluctuations, while $`𝐡_𝐪`$ is the Fourier transform of the lattice functions that couple the muons to the spins of the magnetic ions. Now, we will show that, in the event that long range order sets in below a transition temperature $`T_{\mathrm{tr}}`$, then a divergence in the muon longitudinal relaxation rate $`\lambda `$ is expected (at least for $`H=0`$) upon approaching $`T_{\mathrm{tr}}`$ from higher temperatures. In fact, by expanding the $`𝐡_𝐪`$ vector around the value corresponding to the critical wave vector $`𝐐`$ (which characterizes the long range order below the transition temperature $`T_{\mathrm{tr}}`$), and by using conventional scaling arguments for the $`𝐪`$-dependence of the correlated fluctuations,borsariga (16) Eq. (7) takes the form

$$\lambda \underset{i}{\overset{3}{}}(\gamma h_{\mathrm{eff}}^i)^2\frac{1}{N}\underset{𝐪_𝐢}{}\frac{\xi _i^{2\eta _i}f(q_i\xi _i)}{\omega _e^i\xi _i^{z_i}g(q_i\xi _i)}$$
(9)
where $`h_{\mathrm{eff}}^i`$ are the static fields at the muon sites, resulting from the ordered configuration of the Gd and radical spins, while $`𝐪_𝐢`$ are the wavevectors measured with respect to the critical ones; $`\xi _i`$ are the correlation lengths; $`\omega _e^i`$ are the Heisenberg exchange frequencies. The decay rate of two-spin fluctuations is given by $`\mathrm{\Gamma }_{q_i}=(\omega _e/\xi _i^z)g(q_i\xi _i)`$, where $`g(q_i\xi _i)`$ and $`f(q_i\xi _i)`$ are homogeneous functions of the product $`x=q_i\xi _i`$. By transforming the q-summation into an integral, and noting that the latter converge to a number of the order of unity, one finally obtains

$$\lambda \underset{i=1}{\overset{3}{}}(\gamma h_{\mathrm{eff}}^i)^2\frac{1}{\omega _e^i}\xi _i^{z_id+2\eta _i}$$
(10)
By setting $`\xi _i(TT_{\mathrm{tr}})^{\nu _i}`$, a divergence of the form

$$\lambda \underset{i=1}{\overset{3}{}}(TT_{\mathrm{tr}})^{n_i}$$
(11)
with $`n_i=\nu _i(z_i1\eta _i)`$, is expected. As can be easily seen from Fig. 3, the muon longitudinal relaxation rate $`\lambda `$ does not present any divergence at $`T2`$ K for Gd(hfac)3NITiPr, thus indicating that this temperature does not mark any transition $`T_{\mathrm{tr}}`$ to a long range order for the two-spin correlation function.

Finally we observe that one of the main motivations of the present $`\mu ^+`$SR measurements was that of investigating the behavior of the muon longitudinal relaxation rate $`\lambda `$ around the temperature for which the specific heat presents a peak and that the main result of the $`\mu ^+`$SR investigation presented in this paper is the absence of any anomaly in $`\lambda `$ at $`T_02`$ K. The strong increase of $`\lambda `$ observed below 1 K may have different possible explanations: e.g., a progressive increase of the coherence lengths $`\xi _i`$’s or a resonance with a spin-wave mode. Further measurements of $`\lambda `$ for temperatures lower than 1K should be necessary in order to ascertain the origin of such a feature, but this goes beyond the scope of the present work.

## IV conclusions

In conclusion, we have performed specific heat and $`\mu ^+`$SR experiments in the molecular magnetic chain Gd(hfac)3NITiPr. While the four-spin correlation function (probed by the magnetic specific heat) showed a seemingly continuous magnetic phase transition at $`T2`$K, the two-spin correlation function (probed by $`\mu ^+`$SR) did not show any anomaly related to a transition to conventional long range helical order (similar to that present in the 3D helimagnets Tb, Yb, Dy, for instance).Kawamura (1) Moreover, below $`T2`$K no precession of the muon spin or loss of muon asymmetry similar to what happens in the case of long-range magnetic order, was observed. Taking also into account that at very low temperatures (0.175-0.8 K) a linear $`T`$-dependence of the magnetic specific heat was observed in Gd(hfac)3NITiPr (a clear indication for isotropic 1D magnetic behavior),Affronte (6) and relying upon an estimation of the residual magnetic entropy below the anomaly, we are led to conclude that, below $`T_0=2.08`$ K, an ordered chiral phase without 3D long range helical order sets in.

###### Acknowledgements.

This work was partially funded by PRA99-INFM, EU Network “3MD” (ERB 4061, PL 97-0197), PRIN2001 of the Italian MIUR. We gratefully acknowledge J. Villain for fruitful discussions and suggestions.


text:
# Spin 0 and spin 1/2 quantum relativistic particles in a constant gravitaional field

## 1 Introduction

The behaviour of bosons and fermions in a gravitational field, has been of interest for many years, from the simplest case of a nonrelativistic quantum particle in the presence of constant gravity,  for example, to more complicated cases of the relativistic spin-$`1/2`$ particles in a curved space-time with torsion,  for example. Several experiments have been performed to test theoretical predictions, among which are the experiments of Colella et al. , which detected gravitational effects by neutron interferometry, and the recent experiment of Nesvizhevsky et al. , in which the quantum energy levels of neutrons in the Earth’s gravity were detected.

Chandrasekhar considered the Dirac equation in a Kerr-geometry background, and separated the Dirac equation into radial and angular parts, . In , the angular part was solved, and in  some semi-analytical results for the radial part were obtained. Similar calculations were performed for the Kerr-Newman geometry and around dyon black holes in refs.  and , respectively.

In this article, we investigate relativistic spin-$`0`$ and spin-$`1/2`$ particles in a background metric $`\mathrm{d}s^2=u^2(x)(\mathrm{d}t^2+\mathrm{d}x^2)+\mathrm{d}y^2+\mathrm{d}z^2`$, where the particles exist in a semi-infinite laboratory ($`x>0`$). The wall $`x=0`$, which prevents particles from penetrating to the region $`x<0`$, corresponds to a boundary condition. For spin-$`0`$ particles, this is simply the vanishing of wave function on the wall. For the spin-$`1/2`$ particles, it is less trivial and will be discussed in the article. We consider the Hamiltonian-eigenvalue problems corresponding to a general function $`u(x)`$, and obtain the differential equations and boundary conditions corresponding to the spin-$`0`$ and spin-$`1/2`$ particles. The special case $`u(x)=1+gx`$, is investigated in more detail. An exact relation between the square of the energy eigenvalues of spin-$`0`$ and spin-$`1/2`$ particles, whit same masses and no transverse momenta, is obtained, namely $`E_\mathrm{D}^2=E_{\mathrm{KG}}^2mg\mathrm{}c`$. Finally, the energy eigenvalues for large energies are obtained.

## 2 Review of the non-relativistic problem

The potential energy of a non-relativistic particle in a constant gravitational field is $`V_{\mathrm{grav}}(x)=mgx`$, where $`g`$ is the acceleration of gravity, the direction of which is along the $`x`$ axis, towards the negative values of $`x`$.

The Schrödinger equation is written as $`H\psi _{\mathrm{Sch}}=i\mathrm{}_t\psi _{\mathrm{Sch}}`$, where $`H=𝐏^2/(2m)+V_{\mathrm{grav}}`$, subject to the boundary conditions that $`\psi _{\mathrm{Sch}}`$ does not diverge at $`x\pm \mathrm{}`$.

Writing $`\psi _{\mathrm{Sch}}=\mathrm{exp}[(iEt+ip_2y+ip_3z)/\mathrm{}]F(x)`$, it is easily seen that $`F(x)`$ must satisfy $`F^{\prime \prime }(x)=(L^3x+L^2\lambda _{\mathrm{Sch}})F(x)`$, where a prime means differentiation with respect to the argument, $`L^2\lambda _{\mathrm{Sch}}:=(p_2^2+p_3^22mE)/(\mathrm{}^2)`$, and $`L:=(2m^2g/\mathrm{}^2)^{1/3}`$. This equation has two linearly independent solutions: the Airy functions $`Ai(L^1x+\lambda _{\mathrm{Sch}})`$ and $`Bi(L^1x+\lambda _{\mathrm{Sch}})`$ (see for example p. 569 of ). $`Bi`$ violates the boundary condition at $`+\mathrm{}`$. So the solutions are $`Ai(L^1x+\lambda _{\mathrm{Sch}})`$. These functions don’t tend to zero at $`x\mathrm{}`$, and it is expected, since the potential $`mgx`$ is not bounded from below. But we note that a lab usually has walls. Consider a semi-infinite lab, for which

$$V_{\mathrm{walls}}=\{\begin{array}{cc}+\mathrm{}\hfill & x<0\hfill \\ 0\hfill & x0.\hfill \end{array}$$
(1)
In such a lab, the boundary condition at $`\mathrm{}`$ is replaced with $`lim_{x0^+}\psi _{\mathrm{Sch}}=0.`$ So the solutions are $`Ai(L^1x+\lambda _{\mathrm{Sch}})`$, where $`\lambda _{\mathrm{Sch}}`$ must be one of the zeros of $`Ai`$.

The first four zeros of $`Ai`$ are approximately $`\lambda _1=2.3381`$, $`\lambda _2=4.0879`$, $`\lambda _3=5.5206`$, and $`\lambda _4=6.7867`$. If the transverse momenta of the particle vanish, the energy levels are these numbers multiplied by $`\mathrm{}^{2/3}(2m)^{1/3}(g/2)^{2/3}`$, the value of which for a neutron, in a lab on the Earth, where $`g9.8\mathrm{ms}^2`$, is $`0.59\mathrm{peV}`$. Therefore, the first 4 energy levels of a neutron are $`E_1=1.4\mathrm{peV}`$, $`E_2=2.5\mathrm{peV}`$, $`E_3=3.3\mathrm{peV}`$, and $`E_4=4.0\mathrm{peV}`$. This result has been recently verified experimentally .

## 3 A relativistic quantum particle

According to general relativity, gravity is represented by a pseudo-Riemannian metric $`\mathrm{d}s^2=g_{\mu \nu }\mathrm{d}x^\mu \mathrm{d}x^\nu `$. We use the signature $`(+++)`$ for the metric. The form of the metric depends on both the gravitational field and the coordinate system used to describe the field.

In a spacetime with metric $`g_{\mu \nu }`$, the Klein-Gordon equation, the equation for a spinless massive particle, is

$$\left(\frac{1}{\sqrt{g}}\frac{}{x^\mu }\sqrt{g}g^{\mu \nu }\frac{}{x^\nu }m^2\right)\psi _{\mathrm{KG}}=0,$$

where $`g:=det\left[g_{\mu \nu }\right]`$. We have used a system of units in which the numerical values of the velocity of light ($`c`$) and the Planck constant (divided by $`2\pi `$) are both unity.

To write the Dirac equation in a curved spacetime, or a flat spacetime but in a curvilinear coordinate system, one can employ the Equivalence Principle – see for example pp. 365–373 of , but note that our convention for the Dirac Lagrangian, and therefore the Dirac equation, is different from that of Weinberg: we use ‘$`m`$’ in the following equation, instead of a ‘$`+m`$’ in Weinberg’s. It reads as follows:

$$\gamma ^a\left(_a+\mathrm{\Gamma }_a\right)\psi _\mathrm{D}m\psi _\mathrm{D}=0,$$

where $`\mathrm{\Gamma }_a`$s are spin connections, obtained from the dual tetrad $`e^a`$, through

$`\mathrm{d}e^a+\mathrm{\Gamma }^a{}_{b}{}^{}e^b=`$ $`0`$
$`\mathrm{\Gamma }^a{}_{b}{}^{}:=`$ $`\mathrm{\Gamma }^a{}_{cb}{}^{}e_{}^{c}`$
$`\mathrm{\Gamma }_a:=`$ $`{\displaystyle \frac{1}{2}}S_{bc}\mathrm{\Gamma }^c{}_{a}{}^{}^b`$
$`S_{bc}:=`$ $`{\displaystyle \frac{1}{4}}[\gamma _b,\gamma _c].`$
We consider a gravitational field which is represented by the metric

$$\mathrm{d}s^2=u^2(x)\left(\mathrm{d}t^2+\mathrm{d}x^2\right)+\mathrm{d}y^2+\mathrm{d}z^2.$$
(2)
One can write the above metric, also like

$$\mathrm{d}s^2=U^2(X)\mathrm{d}t^2+\mathrm{d}X^2+\mathrm{d}y^2+\mathrm{d}z^2,$$

where $`(\mathrm{d}X)/(\mathrm{d}x)=U(X)=u(x)`$. In a small region of space (compared to the length in which the gravitaional field changes significantly) one can use $`u(x)=1+gx`$, $`U(X)=1+gX`$, and $`X=x`$. We will investigate the case of a general $`u(x)`$, but then limit ourselves to the special case $`u(x)=1+gx`$.

For the metric (2), the Klein-Gordon equation reads

$$\left[\frac{1}{u^2}\left(\frac{^2}{t^2}+\frac{^2}{x^2}\right)+\frac{^2}{y^2}+\frac{^2}{z^2}m^2\right]\psi _{\mathrm{KG}}=0.$$

To write the Dirac equation, we need the spin connections. The only non-vanishing spin connections for metric (2) are $`\mathrm{\Gamma }^0{}_{1}{}^{}=\mathrm{\Gamma }^1{}_{0}{}^{}=(u^{}/u^2)e^0`$. Thus, $`\mathrm{\Gamma }^0{}_{0}{}^{}{}_{}{}^{1}=\mathrm{\Gamma }^1{}_{0}{}^{}{}_{}{}^{0}=u^{}/u^2,`$ and $`\mathrm{\Gamma }_0=\gamma _0\gamma _1u^{}/(2u^2).`$ Therefore, the Dirac equation for this metric reads as $`\left(\gamma ^a_a+\frac{1}{2}\gamma _1{\displaystyle \frac{u^{}}{u^2}}m\right)\psi _\mathrm{D}=0,`$ which means

$$\left[\frac{1}{u}\left(\gamma ^0\frac{}{t}+\gamma ^1\frac{}{x}\right)+\frac{1}{2}\gamma ^1\frac{u^{}}{u^2}+\gamma ^2\frac{}{y}+\gamma ^3\frac{}{z}m\right]\psi _\mathrm{D}=0.$$
(3)
## 4 Boundary condition at the infinite barrier

In the non-relativistic equation, the infinite potential barrier which prevents particles from penetrating the region $`x<0`$, leads to the boundary condition $`lim_{x0^+}\psi _{\mathrm{Sch}}=0`$. This boundary condition emerges from the fact that the Schrödinger equation is second order in $`x`$, from which it follows that $`\psi _{\mathrm{Sch}}`$ must be continuous at $`x=0`$.

The Klein-Gordon equation is also second order in $`x`$, so the same boundary condition

$$\psi _{\mathrm{KG}}(0)=0$$
(4)
emerges. But the Dirac equation is of first order, so the four-spinor $`\psi _\mathrm{D}`$ can be discontinuous at $`x=0`$, if the potential goes to infinity there. To find the proper boundary condition, one must first find a proper way of confining a Dirac particle to the region $`x>0`$. The first guess is to add a step potential to the Hamiltonian. But this is the same as adding an electrostatic potential, which is the time component of a four-vector, having opposite effects on particles and anti-particles. Such a potential will not result in a wave function decaying as $`x\mathrm{}`$. A better way is to add a term $`V\overline{\psi }_\mathrm{D}\psi _\mathrm{D}`$ to the Lagrangian, where $`V`$ is a function of $`t`$, $`x`$, $`y`$, and $`z`$ – something like a Higgs term. As a result of adding this ‘scalar’ potential to the Lagrangian, the mass $`m`$ of the Dirac praticle is replaced by $`m+V`$. So the Dirac equation reads

$$\left(\gamma ^\mu \frac{}{x^\mu }mV\right)\psi _\mathrm{D}=0.$$

Now let’s consider the step potential

$$V(x)=\{\begin{array}{cc}V,\hfill & x<0\hfill \\ 0,\hfill & x0\hfill \end{array}$$
(5)
where $`V`$ is a positive constant. If the energy and the transverse momenta are finite, and the constant $`V`$ is large, one can neglect the parts containing derivatives with respect to $`t`$, $`y`$, and $`z`$, arriving at

$$\left(\gamma ^1_xmV(x)\right)\psi _\mathrm{D}(x)=0.$$

The solution to this equation, which does not diverge as $`x\mathrm{}`$, is $`\psi _\mathrm{D}\mathrm{exp}(qx)`$ for $`x<0`$, where $`q`$ is a positive constant. As this equation is of first order, the solution must be continuous and we must have

$$\left(\gamma ^1qmV\right)\psi _\mathrm{D}(0^+)=0q^2=(m+V)^2q=m+V(q>0).$$

This means that

$$\left(\gamma ^11\right)\psi _\mathrm{D}(0)=0,$$
(6)
which must be true, also for $`V\mathrm{}`$. Therefore, instead of (4), (6) is the boundary condition for a Dirac particle at the floor of the lab.

## 5 The Klein-Gordon equation

Since $`u`$ in metric (2) does not depend on $`t`$, $`y`$, and $`z`$, one can seek a solution whose functional form is as $`\psi _{\mathrm{KG}}(t,x,y,z)=\mathrm{exp}(iEt+ip_2y+ip_3z)\psi _{\mathrm{KG}}(x)`$. We arrive at

$$\left[E^2+\frac{\mathrm{d}^2}{\mathrm{d}x^2}\left(p^2+m^2\right)u^2(x)\right]\psi _{\mathrm{KG}}(x)=0,x>0,$$
(7)
subject to the boundary condition $`\psi _{\mathrm{KG}}(0)=0`$, where $`p:=\sqrt{(p_2)^2+(p_3)^2}`$. Defining

$$\epsilon :=\sqrt{p^2+m^2},\xi :=\epsilon x,$$
(8)
we get

$$\left[\left(\frac{\mathrm{d}}{\mathrm{d}\xi }+u\right)\left(\frac{\mathrm{d}}{\mathrm{d}\xi }+u\right)+\frac{\mathrm{d}u}{\mathrm{d}\xi }\right]\psi _{\mathrm{KG}}\left(\frac{\xi }{\epsilon }\right)=\left(\frac{E}{\epsilon }\right)^2\psi _{\mathrm{KG}}\left(\frac{\xi }{\epsilon }\right).$$
(9)
## 6 The Dirac equation

The functions in the equation (3), do not depend on $`t`$, $`y`$, and $`z`$; therefore energy $`E`$ and transverse momenta $`p_2`$ and $`p_3`$ are constants. By a suitable choice of coordinates (and without loss of generality) one can set $`p_3=0`$, and $`p_2=p`$. So we seek the solution as $`\psi _\mathrm{D}(t,x,y,z)=\mathrm{exp}(iEt+ipy)\psi _\mathrm{D}(x)`$. Inserting this ansatz in (3), the resulting equation in terms of the $`\alpha `$ and $`\beta `$ matrices becomes

$$\left(\frac{E}{u}\beta +\frac{i}{u}\beta \alpha _1\frac{\mathrm{d}}{\mathrm{d}x}+\frac{i}{2}\beta \alpha _1\frac{u^{}}{u^2}p\beta \alpha _2m\right)\psi _\mathrm{D}=0.$$
(10)
Defining

$$\widehat{\psi }:=\sqrt{u}\psi _\mathrm{D},$$

one arrives at

$$\left(E+i\alpha _1\frac{\mathrm{d}}{\mathrm{d}x}up\alpha _2mu\beta \right)\widehat{\psi }=0.$$
(11)
In terms of the so called long and short spinors

$$\varphi :=\frac{1}{2}\left(1+\beta \right)\widehat{\psi },\stackrel{~}{\chi }:=\frac{1}{2}\left(1\beta \right)\widehat{\psi },$$
(12)
which are eigenspinors of $`\beta `$ with eigenvalues $`+1`$ and $`1`$, respectively, (11) becomes

$`\left(Emu\right)\varphi +\left(i\alpha _1{\displaystyle \frac{\mathrm{d}}{\mathrm{d}x}}up\alpha _2\right)\stackrel{~}{\chi }`$ $`=0,`$
$`\left(i\alpha _1{\displaystyle \frac{\mathrm{d}}{\mathrm{d}x}}up\alpha _2\right)\varphi +\left(E+mu\right)\stackrel{~}{\chi }`$ $`=0.`$
Defining further $`\chi :=\alpha _1\stackrel{~}{\chi }`$, which satisfies $`\beta \chi =\chi `$, the above equations read as

$`\left(Emu\right)\varphi +\left(i{\displaystyle \frac{\mathrm{d}}{\mathrm{d}x}}up\alpha _2\alpha _1\right)\chi `$ $`=0,`$ (13)
$`\left(i{\displaystyle \frac{\mathrm{d}}{\mathrm{d}x}}up\alpha _1\alpha _2\right)\varphi +\left(E+mu\right)\chi `$ $`=0.`$ (14)
The matrix $`S`$ defined through

$$S:=i\beta \alpha _1\alpha _2,$$
(15)
commutes with $`\alpha _1`$, $`\alpha _2`$, and $`\beta `$; and its eigenvalues are $`\pm 1`$. So one can take $`\psi _\mathrm{D}`$, and hence $`\widehat{\psi }`$, $`\varphi `$, $`\stackrel{~}{\chi }`$, and $`\chi `$, eigenspinors of $`S`$ with the same eigenvalue $`\varsigma `$, in terms of which equations (13) and (14) can be written as

$$\left[\begin{array}{cc}\left(Emu\right)& i\left(\frac{\mathrm{d}}{\mathrm{d}x}+\varsigma pu\right)\\ i\left(\frac{\mathrm{d}}{\mathrm{d}x}\varsigma pu\right)& \left(E+mu\right)\end{array}\right]\left[\begin{array}{c}\varphi \\ \chi \end{array}\right]=0,$$
(16)
or

$$E\left[\begin{array}{c}\varphi \\ \chi \end{array}\right]=\left(mu\sigma _3+\varsigma pu\sigma _2i\sigma _1\frac{\mathrm{d}}{\mathrm{d}x}\right)\left[\begin{array}{c}\varphi \\ \chi \end{array}\right],$$
(17)
where $`\sigma `$s are the usual Pauli matrices. Defining

$`\epsilon :=`$ $`\sqrt{p^2+m^2},`$
$`\theta :=`$ $`\mathrm{arctan}{\displaystyle \frac{\varsigma p}{m}},{\displaystyle \frac{\pi }{2}}<\theta <{\displaystyle \frac{\pi }{2}},`$ (18)
we have

$$m\sigma _3+\varsigma p\sigma _2=\epsilon \left(\sigma _3\mathrm{cos}\theta +\sigma _2\mathrm{sin}\theta \right)=\epsilon \mathrm{exp}\left(\frac{i}{2}\sigma _1\theta \right)\sigma _3\mathrm{exp}\left(\frac{i}{2}\sigma _1\theta \right).$$

Defining

$$\left[\begin{array}{c}\stackrel{ˇ}{\varphi }\\ \stackrel{ˇ}{\chi }\end{array}\right]:=\mathrm{exp}\left(\frac{i}{2}\sigma _1\theta \right)\left[\begin{array}{c}\varphi \\ \chi \end{array}\right]=\left[\begin{array}{c}\varphi \mathrm{cos}\frac{\theta }{2}i\chi \mathrm{sin}\frac{\theta }{2}\\ i\varphi \mathrm{sin}\frac{\theta }{2}+\chi \mathrm{cos}\frac{\theta }{2}\end{array}\right],$$
(19)
one gets

$$E\left[\begin{array}{c}\stackrel{ˇ}{\varphi }\\ \stackrel{ˇ}{\chi }\end{array}\right]=\left(\epsilon u\sigma _3i\sigma _1\frac{\mathrm{d}}{\mathrm{d}x}\right)\left[\begin{array}{c}\stackrel{ˇ}{\varphi }\\ \stackrel{ˇ}{\chi }\end{array}\right],$$
(20)
which can be written as

$$\left[\begin{array}{cc}E\epsilon u& i\frac{\mathrm{d}}{\mathrm{d}x}\\ i\frac{\mathrm{d}}{\mathrm{d}x}& E+\epsilon u\end{array}\right]\left[\begin{array}{c}\stackrel{ˇ}{\varphi }\\ \stackrel{ˇ}{\chi }\end{array}\right]=0.$$

Introducing $`\varphi ^\pm :=\stackrel{ˇ}{\varphi }\pm i\stackrel{ˇ}{\chi }`$, this equation is transformed to

$$\left[\begin{array}{cc}E& \frac{\mathrm{d}}{\mathrm{d}x}\epsilon u\\ \frac{\mathrm{d}}{\mathrm{d}x}\epsilon u& E\end{array}\right]\left[\begin{array}{c}\varphi ^+\\ \varphi ^{}\end{array}\right]=0,$$
(21)
which, in terms of the variable $`\xi =\epsilon x`$, leads to the following second order differential equation for $`\varphi ^{}`$

$$\left(\frac{\mathrm{d}}{\mathrm{d}\xi }+u\right)\left(\frac{\mathrm{d}}{\mathrm{d}\xi }+u\right)\varphi ^{}\left(\frac{\xi }{\epsilon }\right)=\left(\frac{E}{\epsilon }\right)^2\varphi ^{}\left(\frac{\xi }{\epsilon }\right).$$
(22)
$`\varphi ^+`$ can be obtained from $`\varphi ^{}`$ by

$$\varphi ^+\left(\frac{\xi }{\epsilon }\right)=\frac{\epsilon }{E}\left(\frac{\mathrm{d}}{\mathrm{d}\xi }+u\right)\varphi ^{}\left(\frac{\xi }{\epsilon }\right).$$
(23)
Now turn to the boundary condition. In terms of $`\varphi `$ and $`\chi `$, eq. (6) is written as

$$\left(\varphi i\chi \right)|_{x=0}=0.$$
(24)
Using (19), we have

$$\varphi i\chi =\varphi ^{}\mathrm{cos}\frac{\theta }{2}+\varphi ^+\mathrm{sin}\frac{\theta }{2},$$

from which and (23), the boundary condition for $`\varphi ^{}`$ follows.

$$\varphi ^{}(0)\mathrm{cos}\frac{\theta }{2}+\frac{\epsilon }{E}\left(\frac{\mathrm{d}}{\mathrm{d}\xi }+u\right)\varphi ^{}(0)\mathrm{sin}\frac{\theta }{2}=0.$$
(25)
What remains, is to solve equation (22) subject to the boundary condition (25).

## 7 The special case $`u(x)=1+gx`$

### 7.1 The eigenfunctions

For the special case $`u(x)=1+gx`$, we introduce

$$X:=\sqrt{\frac{g}{\epsilon }}\xi +\sqrt{\frac{\epsilon }{g}},$$
(26)
and the Klein-Gordon equation (9) becomes

$$\left[\left(\frac{\mathrm{d}}{\mathrm{d}X}+X\right)\left(\frac{\mathrm{d}}{\mathrm{d}X}+X\right)+1\right]f_{\mathrm{KG}}(X)=\lambda _{\mathrm{KG}}^2f_{\mathrm{KG}}(X),X\sqrt{\frac{\epsilon }{g}},$$
(27)
where

$$\lambda _{\mathrm{KG}}^2:=\frac{E_{\mathrm{KG}}^2}{g\epsilon },$$

and

$$f_{\mathrm{KG}}(X):=\psi _{\mathrm{KG}}(x).$$

The boundary condition reads (see equation (4))

$$f_{\mathrm{KG}}\left(\sqrt{\frac{\epsilon }{g}}\right)=0.$$
(28)
For the Dirac equation, in this special case, again in terms of the variable $`X`$, equation (22) becomes

$$\left(\frac{\mathrm{d}}{\mathrm{d}X}+X\right)\left(\frac{\mathrm{d}}{\mathrm{d}X}+X\right)f_\mathrm{D}(X)=\lambda _\mathrm{D}^2f_\mathrm{D}(X),X\sqrt{\frac{\epsilon }{g}},$$
(29)
where

$$\lambda _\mathrm{D}^2:=\frac{E_\mathrm{D}^2}{g\epsilon },$$

and

$$f_\mathrm{D}(X):=\varphi ^{}(x).$$

The boundary condition (25), is now

$$f_\mathrm{D}\left(\sqrt{\frac{\epsilon }{g}}\right)\mathrm{cos}\frac{\theta }{2}+\frac{1}{\lambda _\mathrm{D}}\left(\frac{\mathrm{d}}{\mathrm{d}X}+X\right)f_\mathrm{D}\left(\sqrt{\frac{\epsilon }{g}}\right)\mathrm{sin}\frac{\theta }{2}=0.$$
(30)
Comparing (27) and (29), and defining $`\lambda ^2=\lambda _{\mathrm{KG}}^21`$ for the Klein-Gordon equation and $`\lambda ^2=\lambda _\mathrm{D}^2`$ for the Dirac equation, we see that both of them are of the same form:

$$\left(\frac{\mathrm{d}}{\mathrm{d}X}+X\right)\left(\frac{\mathrm{d}}{\mathrm{d}X}+X\right)f(X)=\lambda ^2f(X),$$
(31)
but subject to different boundary conditions (28) and (30).

Note that this final equation is the same as the Schrödinger equation for a one-dimensional simple harmonic oscillator. The difference is that for the simple harmonic oscillator, $`\mathrm{}<X<+\mathrm{}`$; while in our case $`\sqrt{\epsilon /g}<X<+\mathrm{}`$, and that we have the boundary condition (28) or (30) for $`X\sqrt{\epsilon /g}^+`$.

To solve (31), we define $`h(X)`$ as

$$f(X)=h(X)\mathrm{exp}(\frac{1}{2}X^2),$$
(32)
and obtain

$$\left(2X\frac{\mathrm{d}}{\mathrm{d}X}\right)\frac{\mathrm{d}h}{\mathrm{d}X}=\lambda ^2h.$$
(33)
Now we seek a power-series solution for $`h(X)`$:

$$h(X)=\underset{0}{\overset{\mathrm{}}{}}a_nX^n.$$

Putting this in (33), one obtains

$`a_{2k}`$ $`={\displaystyle \frac{4^k\mathrm{\Gamma }\left(k\frac{\lambda ^2}{4}\right)}{\left(2k\right)!\mathrm{\Gamma }\left(\frac{\lambda ^2}{4}\right)}}a_0,`$ (34)
$`a_{2k+1}`$ $`={\displaystyle \frac{4^k\mathrm{\Gamma }\left(k+\frac{1}{2}\frac{\lambda ^2}{4}\right)}{\left(2k+1\right)!\mathrm{\Gamma }\left(\frac{1}{2}\frac{\lambda ^2}{4}\right)}}a_1,`$ (35)
and from that the following two soultions.

$`h_0(X)`$ $`={\displaystyle \frac{a_0}{\mathrm{\Gamma }\left(\frac{\lambda ^2}{4}\right)}}{\displaystyle \underset{k=0}{\overset{\mathrm{}}{}}}{\displaystyle \frac{(2X)^{2k}\mathrm{\Gamma }\left(k\frac{\lambda ^2}{4}\right)}{(2k)!}},`$ (36)
$`h_1(X)`$ $`={\displaystyle \frac{a_1}{2\mathrm{\Gamma }\left(\frac{1}{2}\frac{\lambda ^2}{4}\right)}}{\displaystyle \underset{k=0}{\overset{\mathrm{}}{}}}{\displaystyle \frac{(2X)^{2k+1}\mathrm{\Gamma }\left(k+\frac{1}{2}\frac{\lambda ^2}{4}\right)}{(2k+1)!}}.`$ (37)
We have to find a linear combination of these two functions, which remains finite as $`X\mathrm{}`$. To do so, we define the function

$$S_\alpha (X):=\underset{k=0}{\overset{\mathrm{}}{}}\frac{(2X)^{2k+\alpha }\mathrm{\Gamma }\left(k+\frac{\alpha }{2}\frac{\lambda ^2}{4}\right)}{(2k+\alpha )!},$$

It is seen that $`h_0`$ and $`h_1`$ are proportional to $`S_0`$ and $`S_1`$, respectively. Using a steepest-descent analysis to obtain the large-$`X`$ behavior of $`S_\alpha `$, it is seen that this behavior is in fact independent of $`\alpha `$. This comes from the fact that if one replaces the summation over $`k`$ with an integration, and change the variable $`k+\alpha `$ into $`k`$, then the dependence of $`S`$ on $`\alpha `$ comes solely from the lower bound of the integration region. But this bound is unimportant, since the major part of the sum comes from large $`k`$’s. In fact, one can perform the steepest descent analysis and find

$$S_\alpha (X)\underset{X\mathrm{}}{}X^{1\frac{\lambda ^2}{2}}\mathrm{exp}(X^2+1+\frac{\lambda ^2}{4}).$$

So, $`h_0(X)+h_1(X)`$ remains finite as $`X\mathrm{}`$, provided

$$\frac{a_1}{2\mathrm{\Gamma }\left(\frac{1}{2}\frac{\lambda ^2}{4}\right)}=\frac{a_0}{\mathrm{\Gamma }\left(\frac{\lambda ^2}{4}\right)}=:b.$$

So the unique (up to normalization) normalizable function which solves (31), is

$$h(X):=b\underset{n=0}{\overset{\mathrm{}}{}}\frac{(2X)^n\mathrm{\Gamma }\left(\frac{n}{2}\frac{\lambda ^2}{4}\right)}{n!}.$$
(38)
### 7.2 Comparing the energy eigenvalues

To compare the energies of three different Hamiltonians, namely the Schrödinger equation, the Klein-Gordon equation (27), and the Dirac equation (29), we reintroduce the physical constants previously chosen to be equal to $`1`$. One obtains

$`E_{\mathrm{Sch}}`$ $`={\displaystyle \frac{p^2}{2m}}2^{1/3}\lambda _{\mathrm{Sch}}\left({\displaystyle \frac{\mathrm{}g}{mc^3}}\right)^{2/3}mc^2,`$
$`E_{\mathrm{KG}}`$ $`=\lambda _{\mathrm{KG}}\left({\displaystyle \frac{\mathrm{}g}{mc^3}}\right)^{1/2}mc^2\left(1+{\displaystyle \frac{p^2}{m^2c^2}}\right)^{1/4},`$
$`E_\mathrm{D}`$ $`=\lambda _\mathrm{D}\left({\displaystyle \frac{\mathrm{}g}{mc^3}}\right)^{1/2}mc^2\left(1+{\displaystyle \frac{p^2}{m^2c^2}}\right)^{1/4}.`$
To compare $`\lambda _\mathrm{D}`$ and $`\lambda _{\mathrm{KG}}`$, we first note that if $`p=0`$, then $`\theta =0`$ (see equation (6)). Therefore, the two boundary conditions (28) and (30) become the same, and eigenvalue $`\lambda ^2`$ in (31), becomes the same for the Klein-Gordon and the Dirac case. But $`\lambda ^2`$ is equal to $`\lambda _{\mathrm{KG}}^21`$, and $`\lambda _\mathrm{D}^2`$. So,

$$\lambda _\mathrm{D}^2=\lambda _{\mathrm{KG}}^21,\text{for}\text{ }p=0,$$

or

$$E_\mathrm{D}^2=E_{\mathrm{KG}}^2mg\mathrm{}c,\text{for}\text{ }p=0.$$
(39)
This is an exact result which determines the effect of spin on the gravitational interaction of relativistic particles. A fermion and a boson with same masses, have different quantum energies when fall vertically in a constant gravitational field.

For $`p0`$, the relation between the eigenvalues is more complicated, because although the differential equations are the same, the boundary conditions are different. In this case, it is possible to find approximate relations for $`\lambda _{\mathrm{KG}}`$ and $`\lambda _\mathrm{D}`$, for large values of them, and compare them in this region.

A WKB analysis of the wave function $`h(X)`$, performed in appendix A, shows that

$$h(X)\underset{\lambda \mathrm{}}{}\mathrm{cos}\left(\pi \frac{\lambda ^2}{4}\lambda X\right).$$
(40)
Inserting (32) in (30), the boundary condition on $`h(X)`$ for Dirac particles reads

$$\left[h(X)\mathrm{cos}\frac{\theta }{2}+\frac{1}{\lambda _\mathrm{D}}\frac{\mathrm{d}h}{\mathrm{d}X}\mathrm{sin}\frac{\theta }{2}\right]|_{X=\sqrt{\epsilon /g}}=0,$$

which, using (40), leads to

$$\mathrm{cos}\left(\frac{\pi \lambda _\mathrm{D}^2}{4}\lambda _\mathrm{D}X\frac{\theta }{2}\right)|_{X=\sqrt{\epsilon /g}}=0,$$

or

$$\frac{\pi \lambda _\mathrm{D}^2}{4}\lambda _\mathrm{D}\sqrt{\frac{\epsilon }{g}}\frac{\theta }{2}=\left(n+\frac{1}{2}\right)\pi .$$
(41)
For the Klien-Gordon equation, from (28) and (32), it is seen that $`h(\sqrt{\epsilon /g})=0`$. Using (40), and remembering $`\lambda ^2=\lambda _{\mathrm{KG}}^21`$, we find

$$\frac{\pi \lambda _{\mathrm{KG}}^2}{4}\frac{\pi }{4}\lambda _{\mathrm{KG}}\sqrt{\frac{\epsilon }{g}}=\left(n+\frac{1}{2}\right)\pi ,$$
(42)
in which O($`1/\lambda _{\mathrm{KG}}`$) terms have been ignored. Comparing (41) and (42), results in

$$\lambda _\mathrm{D}^2=\lambda _{\mathrm{KG}}^21+\frac{2\theta }{\pi },$$

or

$$E_\mathrm{D}^2=E_{\mathrm{KG}}^2\sqrt{p^2+m^2c^2}\mathrm{}g\left(1\frac{2}{\pi }\mathrm{arctan}\frac{\varsigma pc}{m}\right).$$
(43)
## Appendix A The asymptotic behaviour of the function $`h(X)`$

To obtain the asymptotic behaviour of $`h(X)`$, eq.(38), for $`\lambda 1`$ and finite $`X`$, we first write (38) as

$$h(X)=b\underset{k=0}{\overset{\mathrm{}}{}}\frac{(2X)^{2k}\mathrm{\Gamma }\left(k\frac{\lambda ^2}{4}\right)}{(2k)!}b\underset{k=0}{\overset{\mathrm{}}{}}\frac{(2X)^{2k+1}\mathrm{\Gamma }\left(k+\frac{1}{2}\frac{\lambda ^2}{4}\right)}{(2k+1)!}.$$
(44)
Using $`\mathrm{\Gamma }(p)\mathrm{\Gamma }(1p)=\pi /(\mathrm{sin}p\pi )`$, we have

$$\mathrm{\Gamma }\left(k\frac{\lambda ^2}{4}\right)=\frac{\pi }{\mathrm{sin}\left[\pi (k\frac{\lambda ^2}{4})\right]\mathrm{\Gamma }\left(\frac{\lambda ^2}{4}k+1\right)}=\frac{(1)^k\pi }{\mathrm{sin}\left(\pi \frac{\lambda ^2}{4}\right)\mathrm{\Gamma }\left(\frac{\lambda ^2}{4}k+1\right)}.$$
(45)
As $`X`$ is finite, large $`k`$’s have negligible contributions in the power series for $`h(X)`$. So we can use the Stirling’s formula $`\mathrm{\Gamma }(x+1)\sqrt{2\pi }x^{x+(1/2)}e^x`$, to obtain

$`\mathrm{\Gamma }\left({\displaystyle \frac{\lambda ^2}{4}}k+1\right)=`$ $`\sqrt{2\pi }\left({\displaystyle \frac{\lambda ^2}{4}}\right)^{\frac{\lambda ^2}{4}k+\frac{1}{2}}\left(1{\displaystyle \frac{k}{\lambda ^2/4}}\right)^{\frac{\lambda ^2}{4}k+\frac{1}{2}}e^{k(\lambda ^2/4)}`$
$`\sqrt{2\pi }\left({\displaystyle \frac{\lambda ^2}{4}}\right)^{\frac{\lambda ^2}{4}k+\frac{1}{2}}e^{\lambda ^2/4}.`$
Therefore (45) leads to

$$\mathrm{\Gamma }\left(k\frac{\lambda ^2}{4}\right)\frac{(1)^k\pi }{\sqrt{2\pi }\mathrm{sin}\left(\pi \frac{\lambda ^2}{4}\right)}\left(\frac{\lambda ^2}{4}\right)^{k(1/2)}\left(\frac{4e}{\lambda ^2}\right)^{\lambda ^2/4}.$$
(46)
A similar argument shows that

$$\mathrm{\Gamma }\left(k+\frac{1}{2}\frac{\lambda ^2}{4}\right)\frac{(1)^k\pi }{\sqrt{2\pi }\mathrm{cos}\left(\pi \frac{\lambda ^2}{4}\right)}\left(\frac{\lambda ^2}{4}\right)^k\left(\frac{4e}{\lambda ^2}\right)^{\lambda ^2/4}.$$
(47)
Inserting (46) and (47) in (44), one obtains

$`h(X)`$ $`b\sqrt{{\displaystyle \frac{\pi }{2}}}\left({\displaystyle \frac{\lambda ^2}{4}}\right)^{1/2}\left({\displaystyle \frac{4e}{\lambda ^2}}\right)^{\lambda ^2/4}`$
$`\times \left[{\displaystyle \frac{1}{\mathrm{sin}\left(\pi \frac{\lambda ^2}{4}\right)}}{\displaystyle \underset{k=0}{\overset{\mathrm{}}{}}}{\displaystyle \frac{(1)^k(\lambda X)^{2k}}{(2k)!}}+{\displaystyle \frac{1}{\mathrm{cos}\left(\pi \frac{\lambda ^2}{4}\right)}}{\displaystyle \underset{k=0}{\overset{\mathrm{}}{}}}{\displaystyle \frac{(1)^k(\lambda X)^{2k+1}}{(2k+1)!}}\right]`$
$`=`$ $`{\displaystyle \frac{2b\sqrt{2\pi }}{\lambda \mathrm{sin}\left(\pi \frac{\lambda ^2}{2}\right)}}\left({\displaystyle \frac{4e}{\lambda ^2}}\right)^{\lambda ^2/4}\mathrm{cos}\left(\pi {\displaystyle \frac{\lambda ^2}{4}}\lambda X\right).`$ (48)
This is nothing, but the leading-order result of a WKB analysis.