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# Josephson current in 𝑠-wave superconductor / Sr2RuO4 junctions

## I Introduction

The quantum transport through junctions to unconventional superconductors has attracted much attention in recent years, in particular, in view of various recently discovered compounds belonging probably to this class of systems, such as Sr2RuO4 maeno  (SRO), UGe2 saxena , ZrZn2 pfleiderer , URhGe aoki , CeIn3 and CePd2Si2 mathur . In such systems zero-energy states hu ; Buch  (ZES) formed at interfaces affect crucially the transport properties through junctions. In normal-metal / high-$`T_c`$ superconductor bednorz  junctions, for instance, a large peak due to the ZES is observed in the conductance at the zero-bias voltage tanaka ; sk1 ; sk2 ; sk3 ; tanu ; wei ; iguchi . The resonant tunneling via the ZES enhances the Andreev reflection andreev , which leads to the low-temperature anomaly in the Josephson current, e.g. between two $`d`$-wave superconductors tanaka2 ; tj1 ; tj2 ; tj3 ; tj4 ; barash ; ilichev ; asano0 . The low-temperature anomaly in the Josephson current is a rather common phenomenon for unconventional superconductors including those with spin-triplet pairing asano . The possibility of a logarithmic temperature dependence of the critical Josephson current was also predicted for junctions between two SRO samples barash2 ; asano2 ; mahmoodi .

The Josephson current-phase relation can be decomposed into a series of contributions of different order

$$J=\underset{n=1}{\overset{\mathrm{}}{}}\left(J_n\mathrm{sin}n\phi +I_n\mathrm{cos}n\phi \right),$$
(1)
where $`\phi `$ is the phase-difference across junctions. The coefficients $`I_n`$ vanish for all $`n`$ as long as time reversal symmetry is conserved, since in this case $`\phi \phi `$ implies $`JJ`$. As we will deal in the following with a superconducting phase which break time reversal symmetry, we will keep these terms. In the most simple approach, the lowest order contribution $`J_1`$ vanishes, for a junction of the composition spin-singlet superconductor / insulator / spin-triplet superconductor geshkenbein ; millis ; yip ; Pals ; Fenton ; sigrist , because the wave function of the two superconducting condensates are in orbital and spin part orthogonal to each other. In this case the second order contribution with the Josephson current proportional to $`\mathrm{sin}2\phi `$ is leading. The presence of spin-flip scattering and the breaking of parity at the interface between different materials, would invalidate this simple-minded argumentation. A magnetically active interface yielding spin-flip contributions occurs in the presence of spin-orbit coupling. Obviously, spin-orbit coupling yields new selection rules, because spin and orbital “angular momentum” need not to be conserved independently, but rather only the “total angular momentum” has to remain unchanged in the tunneling process. Then lowest order coupling, $`J_1`$ and/or $`I_1`$, can be finite geshkenbein ; millis ; sigrist ; asano , so that spin-orbit coupling modifies the current-phase relation of the Josephson effect between singlet and triplet superconductors qualitatively.

In this paper we study the effect of spin-orbit coupling on the Josephson effect for the example of the chiral $`p`$-wave state which is most likely realized in SRO laube ; rice ; mazin ; ishida ; miyake ; sidis ; hasegawa ; graf ; won ; matsui ; n1 ; n2 ; Kuroki ; Taki ; K ; Ogata .This state breaks time reversal symmetry with an angular momentum along the c-axis and has inplane equal spin pairing rice . So far the transport properties in junctions consisting of SRO and $`s`$-wave superconductors or normal metals have been studied in both theories hasegawa2 ; yamashiro ; yama3 ; yamashiro2 ; honerkamp ; honer1  and experiments jin0 ; jin ; liu ; sumiyama . The effect of spin-orbit coupling, where it had been taken into account, was introduced in form of effective matrix elements only without the care of a detailed microscopic model for their origin. Here we will consider a model which explicitly introduces spin-orbit coupling as an interface effect and allows us to study the symmetry related issues of the interface by direct variation of coupling parameters. Our model ignores the spin-orbit coupling effects in the bulk of the two superconductors for the reason that details of the ionic lattice and the band structure would play an essential role, both of which are not easy to implement in a simple model of an unconventional superconductor. Furthermore, we aim here also at effects of the ZES on the Josephson current in connection with the spin-orbit coupling.

This paper is organized as follows. In Sec II, we explain a theoretical model. The Josephson current is derived in Sec. III. The conclusion is given in Sec. IV.

## II Andreev Reflection Coefficients

We consider here a junction as shown in Fig. 1 between an $`s`$-wave superconductor (left hand side) and a $`p`$-wave superconductor (right hand side) where the later shall be in the chiral $`p`$-wave state

$$𝒅(𝒑)\widehat{𝒛}(p_x\pm ip_y)$$
(2)
as proposed for SRO. The geometry is chosen so that the current flows in the $`x`$-direction and the $`c`$-axis of SRO is in the $`z`$-direction parallel to the junction interface. Periodic boundary conditions are assumed in the $`y`$-direction and the width of the junction is $`W`$, while the system is taken homogeneous along the $`z`$-direction.

The junction is described by the Bogoliubov-de Gennes (BdG) equation degennes ,

$`{\displaystyle 𝑑𝒓^{}}`$ $`\left[\begin{array}{cc}\delta \left(𝒓𝒓^{}\right)\widehat{h}_0(𝒓^{})& \widehat{\mathrm{\Delta }}(𝒓,𝒓^{})\\ \widehat{\mathrm{\Delta }}^{}(𝒓,𝒓^{})& \delta \left(𝒓𝒓^{}\right)\widehat{h}_0^{}(𝒓^{})\end{array}\right]\left[\begin{array}{c}\widehat{u}(𝒓^{})\\ \widehat{v}(𝒓^{})\end{array}\right]`$ (7)
$`=E\left[\begin{array}{c}\widehat{u}(𝒓)\\ \widehat{v}(𝒓)\end{array}\right],`$ (10)
$`\widehat{h}_0(𝒓)=`$ $`\left[{\displaystyle \frac{\mathrm{}^2^2}{2m}}\mu _j+V(𝒓)\right]\widehat{\sigma _0}+𝑽(𝒓)\widehat{𝝈},`$ (11)
$`\widehat{\mathrm{\Delta }}(𝑹,𝒓_r)=`$ $`\{\begin{array}{cc}i𝒅(𝒓_r)\widehat{𝝈}\widehat{\sigma }_2\hfill & \text{for}X_c>L\hfill \\ id_0(𝒓_r)\widehat{\sigma }_2\hfill & \text{for}X_c<0\hfill \end{array},`$ (12)
where $`𝑹=(X_c,Y_c)=(𝒓+𝒓^{})/2`$, $`𝒓_r=𝒓𝒓^{}`$. The unit matrix and the Pauli matrices are denoted as $`\widehat{\sigma }_0`$ and $`\widehat{\sigma }_j`$, respectively, with $`j=1,2`$ and 3. The energy is measured from the chemical potential with $`\mu =\mu _S`$ for $`x<L`$ and $`\mu _P`$ for $`x>L`$, where $`L`$ is the thickness of the insulator as shown in Fig.1 (b). The potential of the insulator is given by

$$V(𝒓)=V_0\left[\mathrm{\Theta }(x)\mathrm{\Theta }(xL)\right],$$
(13)
and is in our model also the source of the spin-orbit scattering described by the Hamiltonian

$$H_{so}=i\left(\frac{\mathrm{}}{2mc}\right)^2\widehat{𝝈}\left[V_0(𝒓)\times \right].$$
(14)
Thus the spin-dependent potential in Eq. (11) is described as

$`𝑽(𝒓)\widehat{𝝈}=`$ $`i{\displaystyle \frac{V_0\alpha _s}{k_F^2}}\left[\delta (x)\delta (xL)\right]{\displaystyle \frac{}{y}}\widehat{\sigma }_3,`$ (15)
$`\alpha _s=`$ $`\left({\displaystyle \frac{\lambda _ek_F}{2}}\right)^2,`$ (16)
where $`\lambda _e`$ is the Compton wavelength and $`k_F=\sqrt{2m\mu _S/\mathrm{}^2}`$ is the Fermi wave number in the $`s`$-wave superconductor. The amplitude of the spin-orbit scattering is characterized by the dimensionless coupling constant $`\alpha _s`$ which is about $`10^310^4`$ in ordinary metals. Throughout this paper, $`\alpha _s`$ is fixed at $`10^3`$. We assume that all potentials are uniform in superconductors. Therefore the BdG equation can be expressed in the momentum space,

$$\left[\begin{array}{cc}\xi _𝒌\widehat{\sigma }_0& \widehat{\mathrm{\Delta }}_𝒌\\ \widehat{\mathrm{\Delta }}_𝒌^{}& \xi _𝒌\widehat{\sigma }_0\end{array}\right]\left[\begin{array}{c}\widehat{u}_𝒌\\ \widehat{v}_𝒌\end{array}\right]=E\left[\begin{array}{c}\widehat{u}_𝒌\\ \widehat{v}_𝒌\end{array}\right],$$
(17)
where we note that $`\widehat{\mathrm{\Delta }}_𝒌^{}=\widehat{\mathrm{\Delta }}_𝒌^{}`$. In the superconductor with unitary pairing states, the amplitudes of the wave function are given by

$$\left[\begin{array}{c}\widehat{u}_\pm ^e\\ \widehat{v}_\pm ^e\end{array}\right]=\left[\begin{array}{c}u_\pm \widehat{\sigma }_0\\ v_\pm \frac{\widehat{\mathrm{\Delta }}_\pm ^{}}{|𝑫_\pm |}\end{array}\right],$$
(18)
in the electron branch and

$$\left[\begin{array}{c}\widehat{u}_\pm ^h\\ \widehat{v}_\pm ^h\end{array}\right]=\left[\begin{array}{c}v_\pm \frac{\widehat{\mathrm{\Delta }}_\pm }{|𝑫_\pm |}\\ u_\pm \widehat{\sigma }_0\end{array}\right],$$
(19)
in the hole branch. In the $`s`$-wave superconductor, the pair potential and the amplitudes of the wave function in Eqs. (18) and (19) are defined by

$`\widehat{\mathrm{\Delta }}_\pm =`$ $`i\mathrm{\Delta }_s\widehat{\sigma }_2\text{e}^{i\phi _s},`$ (20)
$`u_\pm =`$ $`u_s=\sqrt{{\displaystyle \frac{1}{2}}\left(1+{\displaystyle \frac{\mathrm{\Omega }_s}{\omega _n}}\right)},`$ (21)
$`v_\pm =`$ $`v_s=\sqrt{{\displaystyle \frac{1}{2}}\left(1{\displaystyle \frac{\mathrm{\Omega }_s}{\omega _n}}\right)},`$ (22)
$`\mathrm{\Omega }_s=`$ $`\sqrt{\omega _n^2+\mathrm{\Delta }_s^2},`$ (23)
$`|𝑫_\pm |=`$ $`\mathrm{\Delta }_s,`$ (24)
where $`\phi _s`$ is a phase of the pair potential in the $`s`$-wave superconductor, $`\omega _n=(2n+1)\pi k_BT`$ is the fermionic Matsubara frequency, $`k_B`$ is the Boltzmann constant and $`T`$ is a temperature. For the chiral $`p`$-wave superconductor, we define now

$$𝒅(𝒌)=\mathrm{\Delta }_p(\stackrel{~}{p}_x+i\stackrel{~}{p}_y)\text{e}^{i\phi _p}𝒛:(p_x+ip_y\text{symmtry}),$$
(25)
where $`\phi _p`$ is the order parameter phase, $`\stackrel{~}{p}_x=p_x/p_F`$, $`\stackrel{~}{p}_y=p_y/p_F`$ and $`p_F=\sqrt{2m\mu _P/\mathrm{}^2}`$ is the Fermi wavenumber on the right hand side. The amplitudes of the wave function in Eqs. (18) and (19) are given by

$`u_\pm =u_p`$ $`=\sqrt{{\displaystyle \frac{1}{2}}\left(1+{\displaystyle \frac{\mathrm{\Omega }_p}{\omega _n}}\right)},`$ (26)
$`v_\pm =u_p`$ $`=\sqrt{{\displaystyle \frac{1}{2}}\left(1{\displaystyle \frac{\mathrm{\Omega }_p}{\omega _n}}\right)},`$ (27)
$`\mathrm{\Omega }_p=`$ $`\sqrt{\omega _n^2+\mathrm{\Delta }_p^2},`$ (28)
$`\widehat{\mathrm{\Delta }}_\pm =`$ $`i𝒅_\pm \widehat{𝝈}\widehat{\sigma }_2,`$ (29)
$`𝒅_\pm =`$ $`\mathrm{\Delta }_p(\pm \stackrel{~}{p}_x+i\stackrel{~}{p}_y)\text{e}^{i\phi _p}𝒛,`$ (30)
$`|𝑫_\pm |=`$ $`\mathrm{\Delta }_p.`$ (31)
A condition for the formation of the ZES at the surface of unconventional superconductors is given by asano

$$𝒅_{}𝒅_+<0.$$
(32)
In the $`p`$-wave superconductor, Eq. (32) is satisfied only when a quasiparticle is incident perpendicular to the junction interface, (i.e., $`\stackrel{~}{p}_y=0`$). For other momentum directions subgap states at finite energy appear forming a gapless chiral quasiparticle spectrum. The wave function in the $`s`$-wave superconductor $`𝚿^s(𝒓)`$ and in the $`p`$-wave superconductor $`𝚿^p(𝒓)`$ can be represented by Eqs. (20)-(31). In the presence of the spin-orbit scattering, as shown in Eq. (15), the wave functions in the two superconductors are connected with the wave function in the insulator $`𝚿^b(𝒓)`$ via the boundary conditions,

$`𝚿^b(0,y)=`$ $`𝚿^s(0,y),`$ (33)
$`{\displaystyle \frac{d}{dx}}𝚿^b(x,y)|_{x=0}=`$ $`{\displaystyle \frac{d}{dx}}𝚿^s(x,y)|_{x=0}`$
$`+\overline{V}_0\alpha _sk_y\stackrel{ˇ}{S_3}𝚿^s(0,y),`$ (34)
$`𝚿^b(L,y)=`$ $`𝚿^s(L,y),`$ (35)
$`{\displaystyle \frac{d}{dx}}𝚿^b(x,y)|_{x=L}=`$ $`{\displaystyle \frac{d}{dx}}𝚿^p(x,y)|_{x=L}`$
$`+\overline{V}_0\alpha _sk_y\stackrel{ˇ}{S_3}𝚿^p(L,y),`$ (36)
$`\stackrel{ˇ}{S_3}=`$ $`\left(\begin{array}{cc}\widehat{\sigma }_3& 0\\ 0& \widehat{\sigma }_3\end{array}\right).`$ (39)
Since $`\alpha _s`$ is a small value, we calculate the Andreev reflection coefficients within the first order of $`\alpha _s`$. From Eqs. (33)-(36), the Andreev reflection coefficients of a quasiparticle incident from a $`s`$-wave superconductor are calculated as

$`\widehat{r}^{he}=`$ $`\left(\begin{array}{cc}0& r^{he}(,)\\ r^{he}(,)& 0\end{array}\right),`$ (42)
$`\widehat{r}^{eh}=`$ $`\left(\begin{array}{cc}0& r^{eh}(,)\\ r^{eh}(,)& 0\end{array}\right),`$ (45)
$`r^{he}(,)=`$ $`{\displaystyle \frac{X}{\mathrm{\Xi }_+}}\left[u_sv_s+u_p\stackrel{~}{v}_pf_1\right],`$ (46)
$`r^{eh}(,)=`$ $`{\displaystyle \frac{X}{\mathrm{\Xi }_+}}\left[u_sv_su_p\stackrel{~}{v}_pf_1^{}\right],`$ (47)
$`r^{he}(,)=`$ $`{\displaystyle \frac{X}{\mathrm{\Xi }_{}}}\left[u_sv_s+u_p\stackrel{~}{v}_pf_1\right],`$ (48)
$`r^{eh}(,)=`$ $`{\displaystyle \frac{X}{\mathrm{\Xi }_{}}}\left[u_sv_su_p\stackrel{~}{v}_pf_1^{}\right],`$ (49)
with

$`\stackrel{~}{v}_p=`$ $`v_pe^{i\theta _p},`$ (50)
$`f_1=`$ $`u_s^2e^{i\phi }v_s^2e^{i\phi },`$ (51)
$`X=`$ $`4kpq^2,`$ (52)
$`\mathrm{\Xi }_\pm =`$ $`Z_\pm (u_p^2+\stackrel{~}{v}_p^2)(u_s^2v_s^2)`$
$`+`$ $`X\left[u_p^2u_s^2\stackrel{~}{v}_p^2v_s^22iu_p\stackrel{~}{v}_pu_sv_s\mathrm{sin}\phi \right],`$ (53)
$`Z_\pm =`$ $`z_0+X\overline{V}_0\alpha _sq\mathrm{sin}\theta \mathrm{sinh}(2qk_FL)\delta \mu ,`$ (54)
$`z_0=`$ $`\overline{V}_0(\overline{V}_0\delta \mu )\mathrm{sinh}^2(qk_FL)+(kp)^2q^2`$ (55)
where $`\phi =\phi _s\phi _p`$, $`\overline{V}_0=V_0/\mu _S`$ and $`\delta \mu =(\mu _S\mu _P)/\mu _S`$. In what follows, we measure the energy in units of $`\mu _S`$ and the length in units of $`1/k_F`$. The wave numbers in the $`x`$ direction are normalized as

$`k=`$ $`k_x/k_F=\mathrm{cos}\theta \text{(}s\text{-wave)},`$ (56)
$`q=`$ $`q_x/k_F=\sqrt{\overline{V}_0\mathrm{cos}^2\theta }\text{ (insulator)},`$ (57)
$`p=`$ $`p_x/k_F=\sqrt{\mathrm{cos}^2\theta \delta \mu }\text{(SRO)}.`$ (58)
The incident angle of a quasiparticle in the $`s`$-wave superconductor is $`\theta `$ and in the $`p`$-wave superconductor $`\theta _p=\mathrm{arctan}(k_y/p_x)`$ as depicted in Fig.1 (c).

## III Josephson Current

The Josephson current is expressed in terms of the Andreev reflection coefficients asano ; nishida

$`J=`$ $`{\displaystyle \frac{e}{2\mathrm{}}}T{\displaystyle \underset{\omega _n}{}}𝑰,`$ (59)
$`𝑰=`$ $`{\displaystyle \frac{N_c}{2}}{\displaystyle _{\theta _0}^{\theta _0}}𝑑\theta \mathrm{cos}\theta {\displaystyle \frac{1}{\mathrm{\Omega }_s}}\text{Tr}\left[\widehat{\mathrm{\Delta }}_s\widehat{r}^{he}\widehat{\mathrm{\Delta }}_s^{}\widehat{r}^{eh}\right],`$ (60)
where $`\theta _0=\mathrm{arccos}(\delta \mu )`$ and $`N_c=Wk_F/\pi `$ is the number of propagating channels on the Fermi surface. In what follows, we take the units of $`\mathrm{}=k_B=1`$. The transmission probability of the junction ($`g_J`$) is given by

$`g_J=`$ $`{\displaystyle _0^{\theta _0}}𝑑\theta \mathrm{cos}\theta T_N,`$ (61)
$`T_N=`$ $`{\displaystyle \frac{X}{z_0+X}},`$ (62)
and $`G_J=R_J^1=(2e^2/h)N_cg_J`$ is the normal conductance of the junction.

We first consider the Josephson effect in the absence of the potential barrier, (i.e., $`z_0=0`$). In Fig. 2 (a), we show the Josephson current as a function of $`\phi `$, where $`\delta \mu =0`$, $`k_FL=0`$ and the integration with respect to $`\theta `$ in Eq. (60) is carried out numerically. For simplicity we assume $`\mathrm{\Delta }_s=\mathrm{\Delta }_p`$ and describe the temperature dependence of the pair potential by using the BCS theory. The pair potential at $`T=0`$ is denoted by $`\mathrm{\Delta }_0`$. In this case, $`g_J=1`$ and there is no spin-orbit scattering at the junctions. The Josephson current is proportional to $`\mathrm{sin}2\phi `$ for high temperatures such as $`T/T_c=0.20.8`$ in (a). In a very low temperature, $`T/T_c=0.01`$ proportional to $`\mathrm{sin}4\phi `$ slightly modifies the phase-current relationship. The maximum amplitude of the Josephson current increases monotonically with decreasing temperatures as shown in Fig. 2 (b).

Since electronic structures in $`s`$-wave superconductor are different from those in SRO, complete transparency of the interface is unrealistic for real junctions. Moreover, we consider an insulating layer between the two superconductors. The calculated results are shown in Fig. 3, where $`\overline{V}_0=5.0`$, $`k_FL=0.6`$. We introduce a finite difference of the chemical potentials on both sides of the junction, $`\delta \mu =0.5`$. This is necessary to break the symmetry of the junction, otherwise the orbital parts of different parity would still be orthogonal. With these parameters, the transmission probability is calculated to be $`g_J0.1`$. The phase-current relationship is almost described by $`J\mathrm{sin}2\phi `$ even in the presence of the spin-orbit scattering. Since $`\alpha _s`$ is the small constant, effects of the spin-orbit scattering are still negligible in Fig. 3.

Next we consider the Josephson effect in the limit of $`g_J<<1`$. The results in such junctions are shown in Fig. 4, where $`\overline{V}_0=5.0`$ and $`\delta \mu =0.5`$. The thickness of the insulator $`k_FL=1.72`$ is much larger than that in Fig. 3 and $`g_J`$ is about 0.001. In Fig. 4 (a), the phase current relationship deviates substantially from $`\mathrm{sin}2\phi `$ because of the spin-orbit scattering. At the zero temperature, the Josephson current can be roughly expressed by

$$J_0^{\theta _0}𝑑\theta \mathrm{cos}\theta \left[\delta \mu \alpha _sT_N\mathrm{cos}\phi +T_N^2\mathrm{sin}2\phi \right],$$
(63)
where $`T_NX/z_0`$ because of $`z_0\overline{V}_0^2\mathrm{exp}(2\sqrt{\overline{V}_0}Lk_F)X`$. The first term is coming from the spin-orbit scattering and is proportional to $`\mathrm{cos}\phi `$. In Eq.(1), $`J_1`$ and $`I_1`$ are proportional to $`T_N`$, therefore they are proportional to $`g_J`$ because a quasiparticle travels twice across the junction to contribute to $`J_1`$ or $`I_1`$. A quasiparticle goes across the barrier four times to contribute to the Josephson current proportional to $`\mathrm{sin}2\phi `$. Thus the second term of Eq. (63) is proportional to $`T_N^2`$. Generally speaking, $`J_n`$ and $`I_n`$ are proportional to $`T_N^n`$ and $`g_J^n`$. In order to observe the first term in experiments, the transmission probability of the junction must be small enough to satisfy a relation

$$\delta \mu \alpha _s\mathrm{exp}(2\sqrt{\overline{V}_0}Lk_F)1.$$
(64)
The left hand side of Eq. (64) is 0.007 in Fig. 3 and 1.1 in Fig. 4. To compare with experiments, Eq. (64) should be put in another way,

$$\frac{J_c}{(\pi \mathrm{\Delta }_0/2eR_J)}\alpha _s10^3,$$
(65)
where $`J_c`$ is the critical Josephson current. In addition to this, the first term becomes more dominant at temperatures close to $`T_c`$ as shown in Fig. (4) (a). In this junction, there are ZES states. However, there is no anomalous behavior of the Josephson current even in low temperatures as shown in Fig. (4) (b). As we see shortly this aspect can be attributed to the fact, that it is the $`p_y`$ (the transverse component of the pair wave function) which yields the coupling to the $`s`$-wave superconductor through spin-orbit scattering. According to Eq.(32), however, only the $`p_x`$-component generates the ZES, which couples in higher order only. A similar behavior can be found in Josephson effects in SRO/I/SRO junctions, where the two superconductors are belonging to the different chirality barash2 ; asano2 .

The energy of the junction can be calculated from the current-phase relationship by using a relation $`J=e_\phi E(\phi )`$. In Fig. 5, we schematically illustrate the energy as a function of $`\phi `$. When the contribution of the spin-orbit scattering is negligible, there are two energy minima at $`\phi =\pm \pi /2`$ as shown with the solid line. These bistable states may be used as a base of the quantum computing devices ioffe . The spin-orbit scattering breaks the bistability as shown with the broken line, where energy at $`\phi =\pi /2`$ is slightly smaller than that at $`\phi =\pi /2`$. The energy minima do not shift away from $`\phi =\pm \pi /2`$ even in the presence of the spin-orbit scattering. Thus, in the absence of the Josephson current, the phase-difference of junction is considerd to be either $`\pi /2`$ or $`\pi /2`$. In experiments, the effects of the spin-orbit scattering may be measured from the difference in the critical Josephson current starting from two different energy minima. An alternative method to confirm the effects of the spin-orbit scattering is the measurement of the Shapiro step in I-V curve. It is also possible to observe directly the phase-current relationship ilichev .

To understand more clearly the relation between the $`p_x+ip_y`$ symmetry and the phase-current relationship, we have also calculated the Josephson current in $`s`$-wave superconductor/ $`p`$-wave superconductor junctions with other pairing symmetries such as

$$𝒅_\pm =\pm \mathrm{\Delta }_p\stackrel{~}{p}_x\text{e}^{i\phi _p}𝒛:(p_x\text{symmetry}),$$
(66)
and

$$𝒅_\pm =\mathrm{\Delta }_p\stackrel{~}{p}_y\text{e}^{i\phi _p}𝒛:(p_y\text{symmetry}).$$
(67)
In the case of $`p_x`$-wave symmetry, the Josephson current in low transparent junctions is shown Fig. 6, where $`\overline{V}_0=5.0`$, $`\delta \mu =0.5`$ and $`k_FL=1.72`$. The analytical expression at $`T=0`$ is given by

$$J\frac{1}{z_0}sgn(\phi )\mathrm{cos}\phi .$$
(68)
In this case, the spin-orbit scattering gives neither $`J_1`$ nor $`I_1`$. At very low temperatures, the Josephson current deviates from $`\mathrm{sin}2\phi `$ because higher harmonics $`J_{2n}`$ with $`n2`$ in Eq. (1) contributes to the Josephson current as shown in Fig. 6 (a). Because the condition in Eq. (32) is fulfilled for all incident angles of a quasiparticle, the ZES are formed at the interface. As a consequence, the Josephson current shows the low-temperature anomaly and increases in proportional to $`1/T`$ with decreasing temperatures as shown in Fig. 6 (b) tanaka2 ; tj1 ; barash .

In $`p_y`$-wave symmetry, the Josephson current is plotted as a function of $`\phi `$ in Fig. 7 (a), where $`\overline{V}_0=5.0`$, $`\delta \mu =0.5`$ and $`k_FL=1.72`$. The corresponding analytical result at $`T=0`$ is given by

$$J_0^{\theta _0}𝑑\theta \mathrm{cos}\theta \left[\delta \mu \alpha _sT_N\mathrm{sin}\phi +T_N^2\mathrm{sin}2\phi \right].$$
(69)
In this case, the spin-orbit scattering gives rise to the Josephson current proportional to $`\mathrm{sin}\phi `$ which becomes dominant in high temperatures as shown in Fig. 7 (a). Because the condition in Eq. (32) is not satisfied, there is no low-temperature anomaly in the Josephson current as shown in Fig. 7 (b).

## IV Conclusion

Finally we summarize the results in this paper. We calculated the Josephson current in $`s`$-wave superconductor / SRO by assuming the pair potential in Eq. (30) and compare the results with another pairing symmetries as shown in Eqs. (66) and (67). When the triplet superconductors are described by $`p_x`$-wave symmetry, we find the low-temperature anomaly in the Josephson current because the ZES are formed at the interface. We also find in $`p_x`$-wave symmetry that effects of the spin-orbit scattering on the Josephson current are absent. It is obvious that spin-orbit coupling is associated with the transverse component $`p_y`$, which does not induce a ZES at the interface and consequently does not display the anomalous low-temperature behavior of the maximal Josephson current. Thus, the current-phase relation of the junction is connected with the order parameter phase of the transverse component. This in the case of Eq. (67) $`\phi _p`$ and $`\phi _p+\pi /2`$ for Eq. (30), since for the latter the $`p_y`$-component is multiplied by $`i`$ in our definition. This finding of the coupling is entirely in agreement with the qualitative statements of previous discussions of the Josephson effect of this kind, mediated via spin-orbit coupling geshkenbein ; millis ; yip ; Pals ; Fenton ; sigrist . Furthermore, from Eqs.(63,69) we can conclude, that beyond the finite spin-orbit coupling represented by the coupling constant $`\alpha _s`$ also the broken parity at the interface, i.e. $`\delta \mu 0`$ is essential for a finite contribution through this channel.


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# How many Raman-active vibrations do exist in carbon nanotubes?

## I Introduction

Carbon nanotubes (CNTs) are highly organized quasi-one-dimensional structures consisting of rolled-up graphene sheets. The variations in their diameters and helicities result in differences in electronic and vibrational properties, , with Raman spectroscopy providing a powerful tool for their characterization. Currently, a few problems still exist in the calculation of the full list of Raman-active vibrations and their symmetry assignments. For some time it was believed that there were 15 or 16 Raman vibrations for achiral $`(n,0)`$ and $`(n,n)`$ CNTs depending on whether $`n`$ is odd or even. The group-theoretical analysis predicts 7 intensive Raman-active vibrations in the range up to 1600 $`cm^1`$. Decomposition of experimentally observed spectra into individual components was made following this predictions, .

Recently the total number of Raman-active vibrations was declared to be half of the previous estimates, namely 8 for both armchair and zigzag CNTs. The corresponding calculations are based on the rod (or line) group theory, worked out earlier for the stereoregular polymers.

In the present work we perform a detailed analysis of the vibrational spectra of infinite CNTs with a view to address the unresolved issues. Our approach differs from the conventional approach, where the point and spatial symmetry groups are assigned first, followed by the full spectral analysis. Calculations are performed using Brenner’s empirical potential for hydrocarbons. Infinite CNTs are simulated by supercells with periodic boundary conditions. The full set of normal vibrational modes is obtained by the diagonalization of the dynamical matrix. The mode symmetries are assigned according to commonly accepted rules, , . Selection rules for Raman-active modes are found by an estimation of matrix elements responsible for the intensity of the corresponding mode. The estimation is based on the direct comparison of the mode symmetry with the symmetry of polarization tensor components in polar coordinates. This approach does not require the preliminary complete group-theoretical analysis of CNTs. Nevertheless, the necessary symmetry assignment of vibrational modes is made.

In this paper we present results for armchair $`(n,n)`$ and zigzag $`(n,0)`$ CNTs with $`n=912`$. The detailed analysis of the vibrational modes demonstrates that there can be modes with identical symmetries that give different contributions to Raman spectra. It follows from the difference in the “fine” structure of these modes, and depends on whether vibrations of neighboring atoms are “in-phase” or “out-of-phase”.

The manuscript is organized as follows: In the second section we present the details of the construction and analysis of the dynamical matrix. Sec. III sketches the symmetry properties of achiral nanotubes. Sec. IV provides a brief description of the general rules for the estimation of the Raman-active vibrations. In Sec. V we present results for achiral tubes $`(n,n)`$ and $`(n,0)`$ where the vibrational spectrum of a $`(10,10)`$ nanotube is analyzed in more details as an example. Sec. VI provides a summary of our results.

## II Calculation of vibrational spectrum using the dynamical matrix.

The vibrational spectrum can be derived as the solution of the matrix equation:

$$𝐃X=M\omega ^2𝐁X,$$
(1)
where $`𝐃`$ is the dynamical matrix and $`𝐁`$ is the matrix of coefficients of quadratic form of kinetic energy $`E_{kin}=\frac{1}{2}b_{ij}v_iv_j`$, ($`v_i`$, $`v_j`$ are generalized velocities of atoms $`i`$ and $`j`$). $`\{\omega _k\}`$ and $`\{X_k\}`$ are, respectively, the eigenvalues and eigenvectors fully describing the vibrational spectrum. $`M`$ is the mass of carbon atom. Matrix elements $`𝐃_{ij}`$ are given by:

$$𝐃_{ij}^{\alpha \beta }=\frac{^2E}{\alpha _i\beta _j},$$
(2)
where $`E`$ is the potential energy of the system; $`\alpha _i,\beta _j`$ are generalized coordinates of atoms $`i`$ and $`j`$. In Cartesian coordinates $`𝐁`$ in (1) is the unit matrix and vibrational spectrum is obtained by diagonalization of matrix $`𝐃`$. Corresponding eigenvectors contain all information on symmetry and relative amplitudes of atomic displacements from the equilibrium. The Brenner’s potential is used for modeling nanotube structure and vibrational properties. Analytical form of this potential allows to get second derivatives analytically. Cylindrical coordinates greatly facilitate the construction of the dynamical matrix: it is sufficient to calculate the matrix elements for two neighboring atoms and then the dynamical matrix is reconstructed by symmetry. The aspect ratio of CNTs is very large and it allows to consider the CNTs as infinite. We use a supercell with periodic boundary conditions to model the infinite tube.

If a supercell consists of $`N`$ atoms, the rank of the dynamical matrix is $`3N\times 3N`$ and Eqn. (1) has $`3N`$ solutions giving the full set of normal vibrations. We consider modes only in the center of the Brillouin zone ($`\mathrm{\Gamma }`$-point with $`k_z=0`$). Modes with $`k_z0`$ give contribution to Raman-spectra for finite CNTs , , and will be ommited in the present consideration. As a result, the rank of the dynamical matrix decreases to $`3N^{}\times 3N^{}`$, where $`3N^{}`$ is the number of vibrations with $`k_z=0`$.

The symmetry assignments are standard (see, e.g., , , ). For one-dimensional representations letters $`A`$ and $`B`$ stand for symmetric and antisymmetric modes with respect to $`S_{2n}^1`$ symmetry operations; subscripts ‘1’ and ‘2’ - denote symmetric and antisymmetric modes with respect to the rotation about two-fold axes perpendicular to the principal axis. The letters $`\mathrm{`}g^{}`$ and $`\mathrm{`}u^{}`$, – symmetric and antisymmetric modes with respect to the inversion. In two-dimensional representations $`E_k`$, the subscript $`k`$ stands for modes which transform to itself by the $`S_{2n}^k`$ symmetry operation. An advantage for the choice of $`S_{2n}`$ as the principal axis over the $`C_n`$ axis for CNTs is given in Sec. V. The results are summarized in Tables I, II and will be discussed below.

There are $`A`$ and $`B`$ modes with “double” symmetries with respect to the rotation about $`C_2`$ axes perpendicular to the principal axis $`S_{2n}`$. An example of such (Raman-inactive) mode in $`(n,n)`$ CNT with even $`n`$ is given in Fig. 1. The mode shown is the $`B_g`$ tangential mode where all atoms in every layer***All atoms with equal z-coordinates form a layer. have equal displacements. There are three classes of $`C_2`$ rotational axes perpendicular to the tube axis ($`C_2^{}`$, $`C_2^{\prime \prime }`$, $`C_2^{\prime \prime \prime }`$) for even $`n`$. (More detailed analysis of CNT symmetry elements will be given in the next Section). One can see that mode $`B_g`$ is antisymmetric with respect to $`C_2^{}`$ and $`C_2^{\prime \prime }`$ axes and is symmetric with respect to $`C_2^{\prime \prime \prime }`$ axis. This is the reason why subscripts ‘1’ or ‘2’ are omitted for some $`A`$ and $`B`$ modes in Table I.

Following these rules, the symmetry analysis shows that the vibrational modes of $`(n,n)`$ and $`(n,0)`$ CNTs with even and odd $`n`$ have following symmetries:

$$\begin{array}{cc}\mathrm{\Gamma }_{(n,n)}^{neven}=\hfill & 2A_{1g}+2A_{2g}+2A_u+1B_{1u}+1B_{2u}+4B_g+\hfill \\ & 2E_{1g}+4E_{1u}+4E_{2g}+2E_{2u}+\mathrm{}+2E_{(n1)g}+4E_{(n1)u}\hfill \\ \mathrm{\Gamma }_{(n,n)}^{nodd}=\hfill & 2A_{1g}+2A_{2g}+2A_g+1B_{1u}+1B_{2u}+4B_u+6E_{1u}+6E_{2g}+\mathrm{}+6E_{(n1)g}\hfill \\ \mathrm{\Gamma }_{(n,0)}^{neven}=\hfill & 2A_{1g}+1A_{2g}+3A_u+1B_{1u}+2B_{2u}+3B_g+\hfill \\ & 3E_{1g}+3E_{1u}+3E_{2g}+3E_{2u}+\mathrm{}+3E_{(n1)g}+3E_{(n1)u}\hfill \\ \mathrm{\Gamma }_{(n,0)}^{nodd}=\hfill & 2A_{1g}+1A_{2g}+3A_g+1B_{1u}+2B_{2u}+3B_u+6E_{1u}+6E_{2g}+\mathrm{}+6E_{(n1)g}\hfill \end{array}$$
(3)
Four zero-frequency modes are not shown in (3). The rotation about $`z`$-axis has $`A_{2g}`$ symmetry (see Fig. 2a); the translation along the $`z`$-axis has $`B_{2u}`$ symmetry $`B`$ symmetry is assigned because this mode is antisymmetric with respect to $`S_{2n}^1`$ operation which is a rotation by an angle $`2\pi /2n`$ and reflection in the horizontal plane passing through centers of the slanted bonds. If the $`C_n`$ axis is taken as the principal axis then this mode has $`A_{2u}`$ symmetry since it is symmetric with respect to the $`C_n^1`$ rotation (Fig. 2b); translations in $`(x,y)`$ plane are doubly-degenerated and have $`E_{1u}`$ symmetry (Fig. 2c). Symmetries of zero-frequency modes differ from symmetries given in  because we use $`S_{2n}`$ as the principal axis.

Before proceeding with the analysis of the Raman-activity of calculated vibrational modes we briefly recall the main symmetry elements in CNTs.

## III Symmetry elements in CNTs.

An analysis of the vibrational modes and comparison with polarization tensor components requires a knowledge of necessary symmetry elements of CNTs. Note that the symmetry analysis is independent on the form of interatomic potential; this choice determines only frequencies but not symmetries.

The full group-theoretical analysis of CNTs is beyond the scope of this work One can find the group-theoretical analysis in , and nonsimmorphic rod-group is: $`G[n]=L_{T_z}\times \left[D_{nh}|_{z=0}\left(D_{nd}|_{z=T_z/4}C_{nv}\right)C_{nv}\times S_{2n}\right]`$.. A list of allowed point symmetry elements for $`(n,n)`$ CNTs with even and odd $`n`$ is given in Table III. Symmetry elements for $`D_{nh}`$ and $`D_{nd}`$ point groups are also shown for comparison.

Fig. 3 illustrates symmetry operations for $`(n,n)`$ CNTs with even and odd $`n`$ ($`n=6`$ in Fig. 3a, and $`n=5`$ in Fig. 3b). Two different forms of unit cells are used, since different symmetry elements are clarified in different representations. Two top panels show chains of hexagons chosen as unit cells. Top panel in column (b) (odd $`n`$) shows a two-fold rotation axes, $`C_2^{}`$, passing through centers of a hexagon and an opposite horizontal bond. This axis splits into two classes of two-fold rotation axes for even $`n`$, as shown in the top panel of column (a). One rotation axis, $`C_2^{}`$, passes through centers of opposite hexagons, while the other, $`C_2^{\prime \prime }`$, passes through centers of opposite horizontal bonds. The $`(n,n)`$ CNT with even $`n`$ is thus associated with two classes of reflection planes: $`\sigma _v^{}`$ and $`\sigma _v^{\prime \prime }`$ passing through $`C_2^{}`$ and $`C_2^{\prime \prime }`$ axes, respectively. By contrast, there is only one class of reflection planes, $`\sigma _v^{}`$ associated with a CNT with odd $`n`$. Moreover, while the point $`i`$ in the top panel for even $`n`$ is an inversion center, the corresponding point $`O^{}`$ in the right panel is not an inversion center. Two top panels also show that both tubes have horizontal reflection planes $`\sigma _h`$ passing through centers of hexagons.

In order to illustrate other symmetry elements we show the armchair fragments as the unit cell for both tubes in middle panels in Fig. 3. One can see that there are additional two-fold rotation axes, $`C_2^{\prime \prime \prime }`$, passing through centers of opposite slanted bonds. Additionally, both tubes have $`2n`$-fold roto-reflection axes, $`S_{2n}`$. The inversion center in the case of odd $`n`$ (right panel) is $`i`$ and inversion is absent for even $`n`$.

The bottom panels in Fig. 3 are the side view of both tubes with corresponding symmetry elements.

To summarize: there are symmetry elements, $`C_n`$, $`S_{2n}`$, $`\sigma _v`$, $`C_2^{\prime \prime \prime }`$, as well as two types of fixed points, $`i`$ (inversion) and $`O`$, which are common to CNTs with both even and odd $`n`$. Symmetry elements $`C_2^{}`$, $`C_2^{\prime \prime }`$, $`\sigma _v^{}`$, $`\sigma _v^{\prime \prime }`$ are inherent to CNTs with even $`n`$, while elements $`C_2^{}`$ and $`\sigma _v^{}`$ are characteristic to odd $`n`$.

This analysis also demonstrates that all symmetry elements of both $`D_{nd}`$ and $`D_{nh}`$ groups are permitted in CNTs (see Table III and Fig. 3). One can say that CNTs ‘combine’ symmetry properties of $`D_{nh}`$ and $`D_{nd}`$ point groups. In particular, CNT has three classes of two-fold axes for even $`n`$: ($`C_2^{}`$, $`C_2^{\prime \prime }`$, $`C_2^{\prime \prime \prime }`$). These axes are the combination of two classes for $`D_{nh}`$ symmetry group ($`C_2^{}`$, $`C_2^{\prime \prime }`$ axes) and one class of $`C_2`$ axes for $`D_{nd}`$ ($`C_2^{\prime \prime \prime }`$ axes).

In the case of zigzag CNTs an analysis is similar. Thus, with a knowledge of CNTs symmetry elements and the calculated vibrational spectra we can identify Raman-active modes in CNTs.

## IV How to reveal Raman-active modes?

In this Section we recall main rules for determining Raman-active modes. Let the transition between states $`E_i`$ and $`E_j`$ is associated with wave functions $`\psi _i`$ and $`\psi _j`$. Then the probability for the $`\psi _i\psi _j`$ process is proportional to the square of the transition moment $`M_{ij}`$, where

$$M_{ij}=\psi _j^{}M\psi _i𝑑V.$$
(4)
In Raman process, $`M`$ is the dipole moment induced by the external field $`\stackrel{}{E}`$. The induced dipole moment is $`\stackrel{}{P}=\alpha \stackrel{}{E}`$, where $`\alpha `$ is a polarization tensor. Thus, the selection rules in Raman spectra are determined by the values of integrals

$$\psi _j^{}\alpha _{\xi \xi ^{}}\psi _i𝑑V,$$
(5)
where $`\alpha _{\xi \xi ^{}}`$ is a component (or a linear combination of components) of the polarization tensor ($`\xi ,\xi ^{}=x,y,z`$). The transition $`ij`$ is allowed if (5) is nonzero for at least one component $`\alpha _{\xi \xi ^{}}`$. The integration is performed over the full set of electronic and nuclear coordinates. Direct calculation of (5) is very complicated problem. So, the usual practice is to consider the electronic, vibrational and rotational degrees of freedom separately. Thus the wave function can be written as the product $`\psi =\psi ^{el}\psi ^{vib}\psi ^{rot}`$. As a result only the following integrals should be estimated for Raman transitions:

$$\psi _j^{vib}\alpha _{\xi \xi ^{}}\psi _i^{vib}𝑑V.$$
(6)
vibrational wave function $`\psi ^{vib}`$ is real and is represented by an eigenvector of the dynamical matrix. Since we consider the $`\mathrm{\Gamma }`$-point of Brillouin zone, where the dependence on the $`z`$ coordinate is absent, the space integration in (6) is replaced by the area integral

$$\psi _j^{vib}\alpha _{\xi \xi ^{}}\psi _i^{vib}𝑑x𝑑y.$$
(7)
It is convenient to return back to the polar coordinates $`(\xi ,\xi ^{}=r,\varphi )`$. In the simplest case the ground-state vibrational mode $`\psi _i`$ is fully symmetric and is a constant in polar coordinates. Moreover, the vibrational wave function is the discrete function (eigenvector of the dynamical matrix). Then (7) transforms to the sum:

$$\underset{m=1}{\overset{2n}{}}\psi _j^m\alpha _{\xi \xi ^{}},$$
(8)
where the summation is over atoms $`m,m=1,2,\mathrm{}2n`$ of only one layer, and products of polarization tensor components with $`m`$-th elements $`\psi _j^m`$ of eigenvector of $`j`$-th normal mode are calculated for angles $`\varphi ^m`$, corresponding to polar coordinate of atom $`m`$. This approach is very convenient as both polarization tensor components and eigenvector elements of vibrational modes have very simple representation in polar coordinates for CNTs.

As is demonstrated in Appendix, only $`\alpha _{xx}`$, $`\alpha _{yy}`$, $`\alpha _{xx}\pm \alpha _{yy}`$ and $`\alpha _{xy}`$ components of polarization tensor differ from zero for CNTs and are shown in Fig. 4.

Many one-dimensional modes in (3) can be excluded from candidates for Raman vibrations. (i) All modes with subscript ‘u’ are eliminated as all components of polarization tensor are symmetric with respect to this operation; (ii) All $`B`$ modes are excluded as antisymmetric with respect to $`S_{2n}`$ operation. (iii) $`A_{2g}`$ modes are also non-Raman-active as they are asymmetric with respect to $`C_2`$ operations. Hence, only two fully symmetrical $`A_{1g}`$ modes are Raman-active.

Doubly-degenerated $`E_{kg}`$ modes in polar coordinates behave as $`\mathrm{sin}(k\varphi +\psi )`$, where $`\psi `$ – some phase. Their schematic view is given in Fig. 5. The signs assignment is arbitrary. For instance, the clockwise direction for tangential displacements and radial displacements out of center have ‘+’ sign.

Comparison of Fig. 4 and Fig. 5 results in the fact that only $`E_{2g}`$ mode can be Raman-active. Really, the shapes of components of polarization tensor coincide only with the shape of $`E_{2g}`$ mode, and signs of their lobes alternate in the same manner. Actually, it is necessary to estimate expression (7), which can be reduced to

$$_0^{2\pi }\mathrm{sin}(2\varphi +\theta )\mathrm{sin}(k\varphi +\psi )𝑑\varphi ,$$
(9)
and is different from zero only if $`k=2`$. ($`\mathrm{sin}(2\varphi +\theta `$) is the general representation for $`\alpha _{xy}`$ and $`\alpha _{xx\alpha _{yy}}`$ components of polarization tensor, and phases $`\psi `$ – for vibrational modes and $`\theta `$ – for polarization tensor are related as their principal axes coincide.). It means that only $`E_{2g}`$ modes can be Raman-active. The conclusion that only $`A_{1g}`$ and $`E_{2g}`$ modes are Raman-active is valid for all types of achiral CNTs, both armchair and zigzag with arbitrary $`n`$ (see Table II).

## V Raman-active modes in achiral CNTs

Two $`A_{1g}`$ modes for all types of CNTs are Raman-active as they are fully symmetrical “breathing” and tangential modes (see Fig. 6). Now we will demonstrate that one of $`E_{2g}`$ modes is not Raman-active on the example of $`(10,10)`$ CNT. All $`E_{2g}`$ modes are shown in Fig. 7. One can see the difference between mode (c) and three other modes, this deference being in ‘signs’ of relative displacements of neighboring atoms. These displacements are predominantly “in-phase” for (a), (b) and (d) modes and are “out-of-phase” for (c) mode. Hence, these “phase” relations of different modes give different contributions to (8): this sum is not equal to zero for modes (a), (b), (c) and is zero (or very close to zero) for mode (c). It means that mode (c) is not Raman-active, and Raman spectra of $`(10,10)`$ CNT have 5 Raman-active vibrations (see Table II). These conclusion is valid for all $`(n,n)`$ CNTs with even $`n`$.

Situation with $`E_{2g}`$ vibrations for $`(n,n)`$ CNTs with odd $`n`$ is analogous. Among six $`E_{2g}`$ modes there are two “out-of-phase” modes which are not Raman-active, and total number of Raman-active vibrations in this type of CNTs is 6.

There are no “out-of-phase” modes in $`(n,0)`$ CNTs, and the total number of Raman-active vibrations is the sum of $`A_{1g}`$ and $`E_{2g}`$ mode types: 5 Raman-active modes for $`(n,0)`$ CNTs if $`n`$ is odd, and 8 Raman-active modes if $`n`$ is even.

The reason why armchair CNTs differ from zigzag CNTs consists in the fact that the latter have one atom in the primitive cell, and the former – two atoms. Two atoms in the primitive cell for armchair CNTs allow intrinsic vibrational “fine” structure. Qualitatively it can be demonstrated as follows.

We consider $`E_{kg}`$ modes, and the armchair ring is chosen as the unit cell. This unit cell consists of $`4n`$ atoms from two layers (see Fig. 8a, where $`(6,6)`$ CNT is shown, as an example). Let us open this fragment into a planar structure (Fig. 8b) and further project into a linear chain (Fig. 8c). There are two atoms in the primitive cell (two adjacent atoms in a layer) since $`S_{2n}`$ axis was chosen as a principal axis. So every filled circle in Fig. 8c represents one primitive cell of two atoms. This gives a chain with cyclic boundary conditions consisting of $`n_c=2n`$ units, and its solution is convenient to write in the form:

$$u(k,l)=a\mathrm{cos}(2\pi kl/n_c),$$
(10)
where $`u(k,l)`$ is a deviation of the unit $`l`$ for $`k`$-th type of normal vibration ($`k=0,1,\mathrm{}n_c1`$), and $`l`$ numerates the units in the chain ($`l=1,2,\mathrm{}n_c`$).

So, the full vibrational spectrum of $`(n,n)`$ CNT in the center of the Brillouin zone can be approximated by a solution of the one-dimensional chain with cyclic boundary conditions and some effective potential.

The solution (10) gives all one- and two-dimensional modes. Really, if $`k=0`$ then all units have equal deviations $`u(0,l)=a`$ of the same sign, which corresponds to $`A`$ modes. If $`k=n_c/2`$ then all units have equal absolute values of deviations, but the signs of relative deviations alternate $`u(n_c/2,l)=(1)^la`$, which corresponds to $`B`$ modes.

Modes $`E_{kg}`$ are formed by pairs of solutions (10) with ‘conjugated’ values of $`k`$: $`k`$ and $`n_ck`$. Really,

$`a\mathrm{cos}(2\pi (n_ck)l/n_c)=a\mathrm{cos}(2\pi kl/n_c)`$,

and it gives $`(n1)`$ $`E_{kg}`$ modes for $`(n,n)`$ CNTs in agreement with (3).

The solution (10) for $`k=2`$ is shown in Fig. 8c and corresponds to $`E_{2g}`$ mode of the nanotube. This mode can be represented schematically in polar coordinates as shown in Fig. 8d and is equivalent to mode $`E_{2g}`$ in Fig. 5.

## VI Conclusions

The main goal of the present communication is the calculation of numbers of Raman-active modes in achiral CNTs $`(n,n)`$ and $`(n,0)`$ ($`n`$ = 9–12). vibrational modes are calculated in $`\mathrm{\Gamma }`$-point of Brillouin zone, and Raman-active modes are identified by an estimation of matrix elements responsible for the intensity of corresponding transitions, and no preliminary full group-theoretical analysis of CNTs is necessary in this case. For achiral CNTs only three diagonal and $`\alpha _{xy}=\alpha _{yx}`$ components of polarization tensor are not equal to zero.

We have shown that there are one or two $`E_{2g}`$ modes for $`(n,n)`$ CNTs which are not Raman-active. It follows from the fact that the primitive cell of these CNTs has two atoms, and vibrational modes have “in-phase” and “out-of-phase” types of vibrations, the latter being non-Raman-active. The primitive cell of $`(n,0)`$ CNTs consists of one atom and these CNTs has no analogous complications.

The calculated numbers of Raman-active modes are five or six for $`(n,n)`$ CNTs for even and odd $`n`$, correspondingly. For $`(n,0)`$ CNTs there are five Raman-active modes for even $`n`$ and eight Raman-active modes for odd $`n`$.

Our primary goal was to formulate the selection rules for Raman-active modes and less attention was paid to calculations of mode frequencies. More precise values of mode energies can be obtained using more sophisticated potentials, it e.g. Menon’s tight-binding scheme , .

The authors thank the RFBR (Project 02-02-16205) and INTAS (Project 00-237) for the partial financial support. T.A. is also indebted to RFBR (Project 00-15-97334). Stimulating discussions with M.Menon, E.Richter, L.A.Gribov, and B.N.Mavrin are gratefully acknowledged.

## A Polarization tensor components for CNTs

1) We consider non-resonance Raman transitions. For simplicity achiral CNT are represented as homogeneous hollow cylinder of sufficiently large radius.

2) Let external electric field is applied along the $`x`$-axis perpendicular to the vertical nanotube axis $`z`$. This field can not induce polarization along $`z`$-axis as the “top” and the “bottom” of CNT are equivalent. By symmetry the same is valid for $`y`$-direction of applied field. Hence, $`\alpha _{xz}=\alpha _{zx}=\alpha _{yz}=\alpha _{zy}=0`$.

3) Now we define the angular dependence of components $`\alpha _{xx}`$ and $`\alpha _{xy}`$ in polar coordinates. External electric field is aligned along the $`x`$-axis and we consider the $`(xy)`$ section of CNT (see Fig. 9) . Polarization vector at point $`A,(\varphi =0)`$ has only normal component: $`\stackrel{}{P_n}=\alpha _n\stackrel{}{E}`$ , and $`\alpha _n`$ is the normal polarizability. There is only tangential component at point $`B`$ $`(\varphi =\pi /2)`$ and $`\stackrel{}{P}_\tau =\alpha _\tau \stackrel{}{E}`$, where $`\alpha _\tau `$ – tangential polarizability. Obviously, $`\alpha _\tau >\alpha _n`$ as polarizability in the plain is larger compared to perpendicular direction.

4) Consider now point $`C`$ at an angle $`\varphi `$ to $`x`$-axis. Electric field at this point has normal ($`E_n=E\mathrm{cos}\varphi `$) and tangential ($`E_\tau =E\mathrm{sin}\varphi `$) components. Normal and tangential components of polarization vector at this point are:

$$\{\begin{array}{cc}P_n^{}=\hfill & \alpha _nE\mathrm{cos}\varphi \hfill \\ P_\tau ^{}=\hfill & \alpha _\tau E\mathrm{sin}\varphi \hfill \end{array},$$
(A1)
and $`x`$\- and $`y`$-components of polarization vector $`\stackrel{}{P^{}}`$ at point $`C`$ are:

$$\{\begin{array}{cc}P_x^{}=\hfill & P_n^{}\mathrm{cos}\varphi +P_\tau ^{}\mathrm{sin}\varphi \hfill \\ P_y^{}=\hfill & P_n^{}\mathrm{sin}\varphi P_\tau ^{}\mathrm{cos}\varphi \hfill \end{array}$$
(A2)
Substituting in system (A2) values for $`P_n^{}`$ and $`P_\tau ^{}`$ from (A1) one gets:

$$\{\begin{array}{cc}P_x^{}=\hfill & (\alpha _n\mathrm{cos}^2\varphi +\alpha _\tau \mathrm{sin}^2\varphi )E\hfill \\ P_y^{}=\hfill & (\alpha _n\mathrm{sin}\varphi \mathrm{cos}\varphi \alpha _\tau \mathrm{sin}\varphi \mathrm{cos}\varphi )E\hfill \end{array}$$
(A3)
And it follows that

$$\{\begin{array}{cc}\alpha _{xx}=\hfill & \alpha _n\mathrm{cos}^2\varphi +\alpha _\tau \mathrm{sin}^2\varphi \hfill \\ \alpha _{xy}=\hfill & \frac{1}{2}(\alpha _\tau \alpha _n)\mathrm{sin}2\varphi \hfill \end{array}$$
(A4)
One can get expressions for other non-zero components of polarization tensor in polar coordinates:

$$\{\begin{array}{ccc}\hfill \alpha _{yy}& =\hfill & \alpha _\tau \mathrm{cos}^2\varphi +\alpha _n\mathrm{sin}^2\varphi \hfill \\ \hfill \alpha _{xx}+\alpha _{yy}& =\hfill & \alpha _\tau +\alpha _n\hfill \\ \hfill \alpha _{xx}\alpha _{yy}& =\hfill & (\alpha _n\alpha _\tau )\mathrm{cos}2\varphi \hfill \end{array}$$
(A5)
Schematic view of all non-zero components of polarization tensor is shown in Fig. 4.

FIGURE CAPTIONS

Fig. 1. An example of $`B_g`$ mode ($`\omega `$ = 1172 cm-1) with “double” symmetry is shown as a side view of an armchair CNT with even $`n`$. The mode is antisymmetric with respect to rotation about $`C_2^{}`$ and $`C_2^{\prime \prime }`$ axes and is symmetric with respect to rotation about $`C_2^{\prime \prime \prime }`$ axis. Axes are perpendicular to the principal axis $`z`$. $`C_2^{}`$, $`C_2^{\prime \prime }`$ and $`C_2^{\prime \prime \prime }`$ axis pass through centers of opposite horizontal bonds, centers of opposite hexagons, and centers of opposite slanted bonds, respectively.

Fig. 2. Zero-frequency modes: (a) $`A_{2g}`$ – rotation about the principal axis; (b) $`B_{2u}`$ – translation along the principal axis; (c) $`E_{1u}`$ – translations along $`x`$ and $`y`$ axes perpendicular to the principal axis $`z`$.

Fig. 3. Unit cells of $`(6,6)`$ (left column) and $`(5,5)`$ (right column) CNTs with their symmetry elements. Top panels show unit cell chosen as a chain of hexagons; middle panels present armchair unit cells. The side view of tube fragments is given in the bottom panels.

Fig. 4. Schematic representation of non-zero polarization matrix elements in $`(x,y)`$ section of CNTs: $`\alpha _{xx}=a_n\mathrm{cos}^2\varphi +a_\tau \mathrm{sin}^2\varphi `$, $`\alpha _{yy}=a_\tau cos^2\varphi +a_n\mathrm{sin}^2\varphi `$, $`\alpha _{xy}=\alpha _{yx}=\frac{1}{2}(a_na_\tau )\mathrm{sin}2\varphi `$, $`\alpha _{xx}\alpha _{yy}=(a_na_\tau )\mathrm{cos}2\varphi `$. Note the sign alternation for $`\alpha _{xy}`$ and $`\alpha _{xx}\alpha _{yy}`$ components.

Fig. 5. Schematic representations of $`E_{1g}`$$`E_{9g}`$ modes. Note the sign alternations in lobes of vibrational modes, representing the relative displacements of atoms from equilibrium positions.

Fig. 6. Top view (in the ($`x,y`$)-section of $`(10,10)`$ CNT) of Raman-active $`A_{1g}`$ modes: (a) “breathing” mode ($`\omega `$ = 150 cm-1); (b) high-frequency tangential mode ($`\omega `$ = 1686 cm-1).

Fig. 7. All $`E_{2g}`$ modes for $`(10,10)`$ CNT in the $`(x,y)`$ plane: (a) $`\omega `$ = 12 cm-1; (b) $`\omega `$ = 331 cm-1; (c) $`\omega `$ = 826 cm-1; (b) $`\omega `$ = 1673 cm-1.

Fig. 8. (a) Armchair unit cell of $`(6,6)`$ CNT; (b) unit cell projection on the plain; (c) Schematic representation of the unit cell as a linear chain (with cyclic boundary conditions), where every pair of atoms of one layer is substituted by one unit (the vibrational mode for $`k=2`$ is shown); (d) representation of this mode in polar coordinates.

Fig. 9. Components of electric field and polarization vectors in the cross-section of CNT for different polar angles $`\varphi `$.


text:
# Asymptotic flux across hypersurfaces for diffusion processes

## 1. Introduction

In a previous paper  the authors gave a pathwise probabilistic versions of the Scattering-into-Cones and Flux–across–Surfaces theorems in Quantum Mechanics and then recovered the known analytical results by taking suitable expectations.

Here we extend the main probabilistic results contained in  to a large class of Markovian diffusions with no a priori connection with Quantum Mechanics.

We consider diffusions on $`^d`$ which are weak solutions of s.d.e.’s of the form

$`(1.1)`$
$$dX_t=b(t,X_t)dt+dW_t,$$

where $`W_t`$ is a standard Wiener process and the drift vector field $`b_t(x)b(t,x)`$ satisfies

$`(1.2)`$
$$T>0,𝔼_0^Tb(t,X_t)^2𝑑t<+\mathrm{}.$$

The condition (1.2) is a finite energy condition in the sense of Föllmer . By Girsanov theory one proves that (1.2) is equivalent to a finite entropy condition: the probabilitity measure describing the weak solution of (1.1) has finite relative entropy with respect to the Wiener measure. By definition of relative entropy, this fact implies absolute continuity and therefore the distribution of $`X_t`$, $`t>0`$ is absolutely continuous (with respect to Lebesgue measure) with some density function $`\rho _t`$.

A very peculiar consequence of (1.2) is that not only the Markovian property is preserved under time reversal, but also the diffusion one. We will call this property time reversibility of the diffusive character. The class of diffusion processes individuated by this invariance property was firstly proposed by Nelson in 1966  in the framework of Stochastic Mechanics. Such diffusions were then studied by Zheng and Meyer who called them semimartingales dans les deux directions du temps . Within this class, Carlen in 1984  (see  for an alternative proof) solved the existence problem of weak solutions of (1.1) in the case of (unbounded) drift fields satisfying (1.2). Successively, Föllmer  gave a very elegant characterization based on the relative entropy approach. Under time reversal the process solution of (1.1) is again a solution of a s.d.e. of type (1.1) with some dual drift field $`b_t^{}`$ (and, of course, another standard Wiener process) which satisfies the relation:

$`(1.3)`$
$$b_t(x)b_t^{}(x)=\mathrm{log}\rho _t(x)$$

The duality relation (1.3) allows to introduce a relevant decomposition of the drift field as the sum of two vector fields :

$$v_t=\frac{b_t+b_t^{}}{2},u_t=\frac{b_tb_t^{}}{2}$$

called respectively current and osmotic velocity . In the symmetric case, $`v_t=0`$ and thus $`b_t=u_t`$ is of gradient type according to (1.3). Therefore the current velocity $`v_t`$ represents the non symmetric part of the drift field. We will see that only the current velocity is involved in the expression of the flux across surfaces by the diffusion paths.

A useful consequence of the time reversibility of the diffusion property is then the validity (in the weak sense) of the continuity equation for the couple $`(\rho ,v)`$:

$`(1.4)`$
$$\frac{}{t}\rho _t=(\rho _tv_t).$$

In this paper we give a rigorous definition of the pathwise flux across the boundary of a bounded set by a transient Markov diffusion process solution of (1.1) and satisfying the energy condition (1.2).

Given a bounded open set $`D`$ let us consider the function

$`(1.5)`$
$$N_D:=N_D^+N_D^{},$$

where $`N_D^+(\gamma )`$ (resp. $`N_D^{}(\gamma )`$) denotes the number of inward (resp. outward) crossing by the path $`tX_t(\gamma )`$ of the boundary $`D`$, $`\gamma `$ being the point in the probability space. It is not a local time because we need to distinguish outward from inward crossing in order to have the pathwise analogoue of a net flux. The problem is that almost surely the diffusion $`X_t`$ intersects $`D`$ on a set of times that has no isolated points and is uncountable. Therefore the definition of $`N_D`$ given above makes no sense in general. However, by a suitable redefinition of $`N_D`$ as the total mass of the almost surely compactly supported random distribution $`\frac{d}{dt}\chi _D(X_t)`$, where $`\chi _D`$ is the characteristic function of the set $`D`$ (see section 3 for details), we can give a rigorous definition of the pathwise flux across $`D`$. Then, by using the continuity equation (1.4), in the case where $`D`$ is a regular hypersurface we can compute (see theorem 3.2) the expectation $`\mathrm{\Phi }_D`$ of the pathwise flux $`N_D`$ in terms of the current velocity $`v`$, obtaining

$`(1.6)`$
$$\mathrm{\Phi }_D=_0^+\mathrm{}_D\rho (t,x)v(t,x)n(x)𝑑\sigma (x)𝑑t,$$

where $`n`$ denotes the outward unit normal vector along $`D`$ and $`\sigma `$ is the surface measure. We interpret $`\mathrm{\Phi }_D`$ as the flux of $`X_t`$ across $`D`$. Note that, by our choice of signs in (1.5), $`D`$ is a source if $`\mathrm{\Phi }_D>0`$ and is a sink if $`\mathrm{\Phi }_D<0`$.

Of course the definition of flux given above does not extend to the case of a hypersurface which is not a boundary. This restriction can be avoided, at least asymptotically, in the case where the diffusion $`X_t`$ has a limiting velocity, i.e.

$`(1.7)`$
$$\underset{t\mathrm{}}{lim}\frac{1}{t}X_t=v_{\mathrm{}}$$

exists almost surely for some non zero random vector $`v_{\mathrm{}}`$. A simple but general condition giving (1.7), which is again a finite entropy condition, was obtained by Carlen  (see Theorem 4.3 below).

Suppose that $`\mathrm{\Sigma }`$ is an open subset of the unit sphere with $`\mathrm{\Sigma }`$ a finite union of $`C^1`$ manifolds. In order to define the asymptotic flux across $`\mathrm{\Sigma }`$ we consider the cone $`C_\mathrm{\Sigma }:=\{\lambda x^d:x\mathrm{\Sigma },\lambda >0\}`$. Using (1.7) (see section 5 for the details) we can then define $`N_\mathrm{\Sigma }^a`$, the asymptotic pathwise flux across $`\mathrm{\Sigma }`$, by the limit $`R\mathrm{}`$ of the mass $`N_{\mathrm{\Sigma }_R}`$ of the almost surely compactly supported random distribution $`\frac{d}{dt}\chi _{CB_R^c}(X_t)`$, $`B_R`$ being the closed ball of radius $`R`$. Note the change of sign in the definition of $`N_{\mathrm{\Sigma }_R}`$ with respect to $`N_D`$. This is consistent with the fact that the exterior normal to $`\mathrm{\Sigma }_R:=C_\mathrm{\Sigma }S_R`$, $`S_R`$ being the sphere of radius $`R`$, coincides with the interior normal to the boundary of $`CB_R^c`$. No confusion can arise between the two different definitions since $`\mathrm{\Sigma }_R`$ is never the boundary of an open subset of $`^d`$.

We show (see theorem 5.2) that $`N_\mathrm{\Sigma }^a`$ is well defined since almost surely one has

$`(1.8)`$
$$N_\mathrm{\Sigma }^a:=\underset{R\mathrm{}}{lim}N_{\mathrm{\Sigma }_R}=\chi _{C_\mathrm{\Sigma }}(v_{\mathrm{}}).$$

Moveover, if as before we define the flux by taking the expectation of the corresponding pathwise object, we have (see theorem 5.3)

$`(1.9)`$
$$\mathrm{\Phi }_\mathrm{\Sigma }^a=\underset{R\mathrm{}}{lim}_0^+\mathrm{}_{\mathrm{\Sigma }_R}\rho (t,x)v(t,x)n(x)𝑑\sigma (x)𝑑t.$$

The conditions required in order to obtain the stated results are, besides (1.1) and (1.2), that $`\rho _t`$ and $`v_t`$ belong to the Sobolev space $`H^1(^3)`$ in order to obtain (1.6), (1.7) to get (1.8), and moreover we assume

$$𝔼_0^Tv(t,X_t)^2𝑑t<+\mathrm{}$$

for some $`T>0`$, to get (1.9).

Finally let us remark that our definition of a pathwise flux across $`D`$ is euristically equivalent to the ill-defined Stratonovich stochastic integral

$$_0^+\mathrm{}\left(_D\delta (X_tx)n(x)𝑑\sigma (x)\right)𝑑X_t.$$

Indeed, proceeding euristically, one obtains

$`N_D=`$ $`{\displaystyle _0^+\mathrm{}}{\displaystyle \frac{d}{dt}}\chi _D(X_t)dt={\displaystyle _0^+\mathrm{}}{\displaystyle \frac{dX_t}{dt}}\chi _D(X_t)𝑑t`$
$`=`$ $`{\displaystyle _0^+\mathrm{}}{\displaystyle \frac{dX_t}{dt}}n(X_t)\delta _D(X_t)𝑑t`$
$`=`$ $`{\displaystyle _0^+\mathrm{}}\left({\displaystyle _D}\delta (X_tx)n(x)𝑑\sigma (x)\right)𝑑X_t.`$
## 2. The class of finite energy diffusion processes

Consider the measurable space $`(\mathrm{\Omega },)`$, with $`\mathrm{\Omega }=C(_+;^d)`$, $``$ the Borel $`\sigma `$–algebra, and let $`(\mathrm{\Omega },,_t,X_t)`$ be the evaluation stochastic process $`X_t(\gamma ):=\gamma (t)`$, $`\gamma \mathrm{\Omega }`$, with $`_t=\sigma (X_s,\mathrm{\hspace{0.17em}0}st)`$ the natural filtration.

Let us suppose that:

H1) there exists a Borel probability measure $``$ on $`(\mathrm{\Omega },)`$ such that:

\- $`(\mathrm{\Omega },,_t,X_t,)`$ is a Markov process;

\- $`W_t:=X_tX_0{\displaystyle _0^t}b(s,X_s)𝑑s`$ is a $`(,_t)`$–Wiener process, i.e. $``$ is a weak solution of the stochastic differential equation

$`(2.1)`$
$$dX_t=b(t,X_t)dt+dW_t$$

with initial distribution $`\mu =X_0^1`$, $`\mu \lambda `$, $`\lambda `$ the Lebesgue measure on $`^d`$;

H2) the adapted process $`b_t`$ satisfies

$`(2.2)`$
$$T>0,𝔼_0^Tb(t,X_t)^2𝑑t<+\mathrm{}$$

where $`𝔼`$ denotes the expectation with respect to the measure $``$.

###### Remark 2.1.

Since

$$H__T(,^W):=𝔼\left(\mathrm{log}\frac{d}{d^W}|__T\right)=\frac{1}{2}𝔼_0^Tb(t,X_t)^2𝑑t$$

where $`^W:=\mu (x)_x^W`$, with $`_x^W`$ denoting the Wiener measure starting from $`x`$, see , the finite energy condition (2.2) is equivalent to a finite relative entropy condition. Thus (2.2) implies that $``$ is absolutely continuous with respect to $`^W`$, and so $`X_t`$ admits a density function $`\rho _t`$ for any $`t0`$.

As a consequence of H1 and H2, the Markovian diffusion $`X_t`$ preserves the diffusion property under time reversal. Indeed by Föllmer  one has:

###### Lemma 2.2.

Under the hypothesis H1, H2, defining $`\widehat{}:=R`$, where $`R`$ is the pathwise time reversal on $`C([0,T];^d)`$, $`R(\gamma )(t):=\gamma (Tt)`$, there exists an adapted process $`\widehat{b}_t`$ such that:

$`(2.3)`$
$$\widehat{W}_t:=X_tX_0_0^t\widehat{b}(s,X_s)𝑑s$$

is a $`(\widehat{},_t)`$–Wiener process.

###### Remark 2.3.

Lemma 2.2 states that the finite energy (entropy) condition (2.2) is a sufficient condition for the time reversibility of the diffusion property. The proof is based on the fact that the finite entropy condition is invariant under time reversal. The extension to the infinite dimensional case is in . Sufficient conditions are also given in . Sufficient and necessary conditions for reversibility of diffusion property, in the case of Lipschitz drift fields, are investigated in .

It is well known that the drift field can be seen as a stochastic forward derivative in the sense of Nelson , . In particular from (2.1) and (2.2) it follows that (see ):

$$b_t=\underset{h0}{lim}\frac{1}{h}𝔼[X_{t+h}X_t|_t]\text{in }L^2().$$

Analogously, from (2.3) one also has:

$$\widehat{b}_t=\underset{h0}{lim}\frac{1}{h}\widehat{𝔼}[X_{t+h}X_t|_t]\text{in }L^2(\widehat{}),$$

where $`\widehat{𝔼}`$ denotes the expectation with respect to the measure $`\widehat{}`$. For our approach it is convenient to work with the same probability measure $``$ as proposed by Nelson . To this end we write:

$$\widehat{b}_t=\underset{h0}{lim}\frac{1}{h}𝔼[X_{Tt}X_{Tth}|\widehat{}_{Tt}]R\text{in }L^2(),$$

where $`\widehat{}_t=\sigma (X_s,st)`$ is the natural future filtration.

Since the Markov property is preserved under time reversal also the dual drift is given by some measurable function $`\widehat{b}_t(\gamma )=\widehat{b}(t,(X_t(\gamma ))`$. Let us define $`b_t^{}(x)=\widehat{b}_{Tt}(x)`$ so that, as already obtained in :

$$b_t^{}=\underset{h0}{lim}\frac{1}{h}𝔼[X_tX_{th}|\widehat{}_t]\text{in }L^2(),$$

and the following relation holds:

$`(2.4)`$
$$b_t(x)b_t^{}(x)=\mathrm{log}\rho _t(x)$$

between the drift field and its dual (see  and for the non Markovian case ).

The duality relation (2.4) allows to introduce the decomposition

$$b_t=u_t+v_t,b_t^{}=u_t+v_t$$

where

$$v_t=\frac{b_t+b_t^{}}{2},u_t=\frac{b_tb_t^{}}{2}$$

are called current and osmotic velocity respectively .

In the symmetric case, $`v_t=0,b_t=u_t,b_t^{}=u_t`$, thus the drift field coincides up to the sign with its dual and, according to (2.4), it is of gradient type. Therefore the current velocity $`v_t`$ represents the not symmetric (with respect to time reversal) part of the drift field. We will see that only the current velocity is involved in the expression of the flux across surfaces.

An important consequence of the time reversibility of the diffusion property is the validity of the continuity equation (in the weak sense) for the couple $`(\rho ,v)`$.

Indeed, recalling the Fokker-Planck equation associated with (2.1):

$$\frac{}{t}\rho _t=(\rho _tb_t)+\mathrm{\Delta }\rho _t$$

and the Fokker-Planck equation associated with (2.3):

$$\frac{}{t}\rho _t=(\rho _tb_t^{})\mathrm{\Delta }\rho _t$$

and putting together the two equations one has:

$`(2.5)`$
$$\frac{}{t}\rho _t=(\rho _tv_t)$$

where the definition of the current velocity has been used.

## 3. The pathwise flux across a boundary.

Given an open set $`D`$ we want now to define the flux across $`D`$ by the path of a diffusion.

In order to do this we would like to introduce a pathwise analogous of the flux as the function

$$N_D(\gamma ):=N_D^+(\gamma )N_D^{}(\gamma ),$$

where $`N_D^+(\gamma )`$ (resp. $`N_D^{}(\gamma )`$) denotes the number of inward (resp. outward) crossing by $`[0,+\mathrm{})t\gamma (t)`$ of $`D`$. The problem is that the above definition makes no sense since $``$–a.s. the set $`\{t:X_tD\}`$ has no isolated points and is uncountable. Therefore we are forced to proceed in an alternative way.

Let us observe that if $`\mathrm{\#}\{t:\gamma (t)D\}<+\mathrm{}`$ then $`N_D(\gamma )`$ is the total mass of the random signed measure

$$\underset{t\{s:\gamma (s)D\}}{}c(t)\delta _t,$$

where $`c(t)=+1`$ if $`t`$ corresponds to an outward crossing and $`c(t)=1`$ if $`t`$ corresponds to an inward crossing. Therefore

$$\underset{t\{s:\gamma (s)D\}}{}c(t)\delta _t=\frac{d}{dt}\chi _D(\gamma (t)),$$

where the derivative has to be intended in distributional sense, and thus we give the following

###### Definition 3.1.

Given any open domain $`D`$, we define the random distribution

$$\mu _D:\mathrm{\Omega }𝒟^{}()$$

by

$$\mu _D(\gamma ),\varphi :=\chi _D(\gamma (0))\varphi (0)+_0^+\mathrm{}\chi _D(\gamma (t))\dot{\varphi }(t)𝑑t,$$

where $`\varphi 𝒟()C_c^{\mathrm{}}()`$.

Supposing now that $`D`$ is bounded and that $`X_t`$ is transient, we have that $``$-almost surely the random distribution $`\mu _D`$ has a compact support and so its mass, which we denote by $`N_D`$, is well defined. We define then the flux across $`D`$ by $`\mathrm{\Phi }_D:=𝔼(N_D)`$.

By the continuity equation (2.5) such an expectation can be explicitly calculated in terms of the current velocity $`v`$ (use , theorem 7):

###### Theorem 3.2.

Let $`(\mathrm{\Omega },,_t,X_t,)`$ satify H1 and H2, with $`\rho _tH^1(^3)`$ and $`v_tH^1(^3)`$ for any $`t0`$. For any open bounded domain $`D`$, with $`D`$ a finite union of $`C^1`$ manifolds, one has

$$\mathrm{\Phi }_D=_0^+\mathrm{}_D\rho (t,x)v(t,x)n(x)𝑑\sigma (x)𝑑t,$$

where $`n`$ denotes the outward unit normal vector along $`D`$ and $`\sigma `$ is the surface measure.

## 4. Diffusion with an asymptotic velocity.

Since our goal is to define an asymptotic flux across hypersurfaces, we need to impose a condition on the time evolution of the process $`\frac{1}{t}X_t`$.

###### Definition 4.1.

We say that the diffusion paths admit an asymptotic velocity when

H3)

$$\underset{t\mathrm{}}{lim}\frac{1}{t}X_t=v_{\mathrm{}}0\text{–a.s.}$$

and moreover $`\mu _{\mathrm{}}\lambda `$, where $`\lambda `$ denotes the Lebesgue measure on $`^d`$ and $`\mu _{\mathrm{}}`$ is the distribution of $`v_{\mathrm{}}`$.

From now on by an open cone $`C_\mathrm{\Sigma }`$ we will mean a set of the form

$$\{\lambda x^3:x\mathrm{\Sigma },\lambda >0\},$$

where $`\mathrm{\Sigma }`$ is an open subset of the unit sphere with $`\mathrm{\Sigma }`$ a finite union of $`C^1`$ manifolds.

###### Remark 4.2.

For any open cone $`C_\mathrm{\Sigma }`$, any ball $`B_R`$ of radius $`R`$, and for any diffusion $`(\mathrm{\Omega },,_t,X_t,)`$ satifying H1, H2 and H3, one has

$$\underset{t\mathrm{}}{lim}\chi _{C_\mathrm{\Sigma }B_R^c}(X_t)=\underset{t\mathrm{}}{lim}\chi _{C_\mathrm{\Sigma }}(X_t)=\chi _{C_\mathrm{\Sigma }}(v_{\mathrm{}})\text{–a.s.}.$$

See  for a two-line proof. Thus hypotheses H3 requires that the limiting velocity is non negligible and such that asymptotically the paths have the same direction as their limiting velocity. For example the Brownian motion in $`^3`$ is transient but it has no limiting velocity according to our definition because of the S.L.L.N. Only a Brownian motion with drift could satisfy the requirement of our definition.

A simple but general condition giving the existence of a limiting velocity, which is again a finite relative entropy condition (now on the full $`\sigma `$-algebra and with respect to $`\stackrel{~}{}`$, see the proof below), is given in the following (see ):

###### Theorem 4.3.

Let $`(\mathrm{\Omega },,_t,X_t,)`$ satify H1 and H2. If moreover one has:

$`(4.1)`$
$$𝔼_{t_0}^+\mathrm{}b(t,X_t)X_t/t^2𝑑t<+\mathrm{}t_0>0,$$

then:

$$\underset{t\mathrm{}}{lim}\frac{1}{t}X_t=v_{\mathrm{}}\text{–a.s.}$$

for some random variable $`v_{\mathrm{}}`$.

###### Proof.

The condition (4.1) implies, by , prop. 2.11, that $`\stackrel{~}{}`$ on $`\sigma (X_s,t_0s<+\mathrm{})`$, where $`\stackrel{~}{}`$ is the weak solution of the simple stochastic differential equation

$$dX_t=\frac{1}{t}X_tdt+d\stackrel{~}{W}_t.$$

with $`\stackrel{~}{W}_t`$ a standard Wiener process and is such that $`X_{t_0}^1=\stackrel{~}{}X_{t_0}^1`$. Therefore:

$$d\left(\frac{1}{t}X_t\right)=\frac{1}{t^2}X_tdt+\frac{1}{t}dX_t=\frac{1}{t}\stackrel{~}{W}_t.$$

and so

$$\frac{1}{t}X_t=\frac{1}{t_0}X_{t_0}+_{t_0}^t\frac{1}{s}𝑑\stackrel{~}{W}_s.$$

Since

$$\stackrel{~}{𝔼}\left(_{t_0}^+\mathrm{}\frac{1}{s}𝑑\stackrel{~}{W}_s\right)^2=_{t_0}^+\mathrm{}\frac{1}{s^2}𝑑s<+\mathrm{}$$

by Doob’s martingale convergence theorem one gets $`\stackrel{~}{}\text{–a.s.}`$ convergence of $`\frac{1}{t}X_t`$. The theorem then follows by absolutely continuity. ∎

###### Remark 4.4.

Under the same hypotheses of Theorem 4.3 it is possible to prove (see ) that the random variable $`v_{\mathrm{}}`$ generates the tail $`\sigma `$–algebra

$$𝒯:=\underset{t>0}{}\sigma (X_s,st).$$

## 5. The asymptotic flux across hypersurfaces.

Let us consider hypersurfaces of the following type:

$$\mathrm{\Sigma }_R=C_\mathrm{\Sigma }S_R,$$

where $`S_R`$ is the sphere of radius $`R`$. We will define the pathwise flux across $`\mathrm{\Sigma }_R`$ in the limit when $`R\mathrm{}`$.

Suppose at first that $`\mathrm{\#}\{t:\gamma (t)\mathrm{\Sigma }_R\}<+\mathrm{}`$. Since, by H3, $`t\gamma (t)`$ is definitively either in $`C_\mathrm{\Sigma }`$ or in $`\overline{C}_\mathrm{\Sigma }^c`$, if $`R`$ is sufficiently large one has

$$\underset{t\{s:\gamma (s)\mathrm{\Sigma }_R\}}{}c(t)\delta _t=\underset{t\{s:\gamma (s)\mathrm{\Sigma }_R(C_\mathrm{\Sigma }B_R^c)\}}{}c(t)\delta _t=\frac{d}{dt}\chi _{C_\mathrm{\Sigma }B_R^c}(\gamma (t)).$$

We are therefore lead to give the following

###### Definition 5.1.

The asymptotic pathwise flux across $`\mathrm{\Sigma }`$ is defined by

$$N_\mathrm{\Sigma }^a:=\underset{R\mathrm{}}{lim}N_{\mathrm{\Sigma }_R},$$

where $`N_{\mathrm{\Sigma }_R}`$ is the total mass of the random distribution $`\mu _{C_\mathrm{\Sigma }B_R^c}`$.

The following result shows that the above definition makes sense.

###### Theorem 5.2.

Let $`(\mathrm{\Omega },,_t,X_t,)`$ satify H1, H2 and H3. Then $``$-almost surely the random distribution $`\mu _{C_\mathrm{\Sigma }B_R^c}`$ has a compact support and so its mass $`N_{\mathrm{\Sigma }_R}`$ is well defined. Moreover one has

$$\underset{R\mathrm{}}{lim}N_{\mathrm{\Sigma }_R}=\chi _{C_\mathrm{\Sigma }}(v_{\mathrm{}})\text{–a.s.}.$$

###### Proof.

Let

$$\tau _R(\gamma ):=sup\{t0:\gamma (t)<R\}.$$

By H3, $`\tau _R<+\mathrm{}`$ $``$–a.s. Thus $`\mu _{CB_R^c}`$ has compact support $`\text{–a.s.}`$.

Let $`\varphi _\gamma 𝒟()`$ such that $`\varphi _\gamma =1`$ on a neighbourhood of $`[0,\tau _R(\gamma )]`$. By the definition of $`\mu _{C_\mathrm{\Sigma }B_R^c}`$ one has

$`\mu _{C_\mathrm{\Sigma }B_R^c}(\gamma ),\varphi _\gamma =`$ $`\chi _{C_\mathrm{\Sigma }B_R^c}(\gamma (0))\chi _{C_\mathrm{\Sigma }}(v_{\mathrm{}}(\gamma )){\displaystyle _{\tau _R(\gamma )}^+\mathrm{}}\dot{\varphi }_\gamma (t)𝑑t`$
$`=`$ $`\chi _{C_\mathrm{\Sigma }B_R^c}(\gamma (0))+\chi _{C_\mathrm{\Sigma }}(v_{\mathrm{}}(\gamma )),`$
and the thesis then immediately follows by taking the limit $`R\mathrm{}`$. ∎

The next theorem shows that the definition of asymptotic flux across $`\mathrm{\Sigma }`$ by $`\mathrm{\Phi }_\mathrm{\Sigma }^a:=𝔼(N_\mathrm{\Sigma }^a)`$ is consistent with the result given in theorem 3.2 in the case of the flux across a boundary:

###### Theorem 5.3.

Let $`(\mathrm{\Omega },,_t,X_t,)`$ satify H1, H2 and H3 and suppose $`\rho _tH^1(^3)`$, $`v_tH^1(^3)`$ for any $`t0`$ and

$`(5.1)`$
$$𝔼_0^Tv(t,X_t)^2𝑑t<+\mathrm{}$$

for some $`T>0`$. Then

$$\mathrm{\Phi }_\mathrm{\Sigma }^a𝔼(\chi _{C_\mathrm{\Sigma }}(v_{\mathrm{}}))=\underset{R\mathrm{}}{lim}_0^+\mathrm{}_{\mathrm{\Sigma }_R}\rho (t,x)v(t,x)n(x)𝑑\sigma (x)𝑑t.$$

###### Proof.

Proceeding as is  one has

$$𝔼(\chi _{C_\mathrm{\Sigma }}(v_{\mathrm{}}))=\underset{R\mathrm{}}{lim}_0^+\mathrm{}_{\mathrm{\Sigma }_R(C_\mathrm{\Sigma }B_R^c)}\rho (t,x)v(t,x)n(x)𝑑\sigma (x)𝑑t.$$

The proof is then concluded by proving that:

$`(5.2)`$
$$\underset{R\mathrm{}}{lim}_0^+\mathrm{}_{C_\mathrm{\Sigma }B_R^c}\rho (t,x)v(t,x)n(x)𝑑\sigma (x)𝑑t=0.$$

By the monotone convergence theorem, (5.2) follows from

$`(5.3)`$
$$_0^T_{(C_\mathrm{\Sigma }B_R^c)}|\rho (t,x)v(t,x)n(x)|𝑑\sigma (x)𝑑t<+\mathrm{}$$

for some $`T>0`$. Since

$`{\displaystyle _0^T}{\displaystyle _{(C_\mathrm{\Sigma }B_R^c)}}|\rho (t,x)^{1/2}\rho (t,x)^{1/2}v(t,x)n(x)|𝑑\sigma (x)𝑑t`$
$``$ $`{\displaystyle _0^T}(\left({\displaystyle _{(C_\mathrm{\Sigma }B_R^c)}}\rho (t,x)d\sigma (x)\right)^{1/2}\times `$
$`({\displaystyle _{(C_\mathrm{\Sigma }B_R^c)}}\rho (t,x))v(t,x)^2d\sigma (x))^{1/2})dt,`$
by trace estimates on functions in $`H^1(^3)`$ (see e.g., chap.5) one has

$`{\displaystyle _0^T}{\displaystyle _{(C_\mathrm{\Sigma }B_R^c)}}|\rho (t,x)v(t,x)n(x)|𝑑\sigma (x)𝑑t`$
$`{\displaystyle _0^T}({\displaystyle _^3}(\rho (t,x)dx+{\displaystyle _^3}\rho ^{1/2}(t,x)^2dx)^{1/2}\times `$
$`\times ({\displaystyle _^3}\rho (t,x)v(t,x)^2dx+{\displaystyle _^3}(\rho ^{1/2}v)(t,x)^2dx)^{1/2})dt.`$
From (2.4) we have $`u=\frac{\rho }{2\rho }`$, hence one has $`\rho ^{1/2}=u\rho ^{1/2}`$ and $`(\rho ^{1/2}v)=uv\rho ^{1/2}+\rho ^{1/2}v`$. Therefore in order to obtain (5.3) it is sufficient to have (5.1) and

$$𝔼_0^T\left(u(t,X_t)^2+v(t,X_t)^2\right)𝑑t<+\mathrm{}$$

which is equivalent to (2.2). ∎

## 6. conclusion

The present paper introduces the notion of flux across the boundary of a bounded open set $`D`$ in Euclidean space. For regular compact domains it is the expectation of the total mass of the (almost surely compactly supported) random distribution given by the distributional time-derivative of the functional

$$\chi _D(X_t),$$

where the diffusion $`X_t`$, which satisfies the stochastic differential equation $`dX_t=b_t(X_t)dt+dW_t`$, is transient. If, moreover, the limit

$$\underset{t\mathrm{}}{lim}\frac{1}{t}X_t$$

exists almost surely, then to the notion of asymptotic flux is given a sense as well. The flux can be expressed in terms of $`\rho _t`$, the density of the distribution of $`X_t`$, and the current velocity $`v_t=b_t\frac{1}{2}\mathrm{log}\rho _t`$.


text:
# 1 From nuclei to quarks and gluons

## 1 From nuclei to quarks and gluons

Since several years an increasing part of our nuclear physics community is deeply involved in the study of several topics pertaining to hadronic physics, like hadron mass spectra and decays, form factors of the nucleon and its resonances, structure functions of hadrons, quark-gluon plasma, etc. Since Quantum ChromoDynamics ($`QCD`$) is believed to be our fundamental theory of the strong interaction, quarks and gluons are the degrees of freedom to be used in the description of the hadron structure. This fact implies two requirements. The first one is to describe the hadron structure through a non-perturbative approach based on the fundamental theory. The second one is that the same approach should be used to calculate different matrix elements relevant for $`QCD`$. Both requirements are fulfilled by lattice formulations of $`QCD`$. Thus it is clear that lattice $`QCD`$ represents the future of theoretical nuclear physics.

The aim of this contribution is to point out that there are several important physics issues shared by the nuclear and lattice communities. In this respect a new collaboration has recently started between myself and the lattice group of the Southampton-Paris-QCD-Rome ($`SPQ_{cd}R`$) collaboration with the aim of addressing: i) the meson and baryon mass spectra; ii) the electroweak form factors and structure functions of the baryon octet and decuplet; iii) the electric dipole moment of the neutron induced by $`CP`$ violations both in the electroweak and in the strong sectors (see in the latter case Ref. ).

After recalling the main features of the Wilson and Clover formulations of $`QCD`$ on the lattice our preliminary results obtained for meson and baryon masses in the quenched approximation will be presented.

## 2 Lattice $`QCD`$

Lattice formulations represent a possible way to regularize the ultraviolet divergencies of a quantum field theory. At the same time they are a very powerful tool to investigate nonlinear field theories in their own non-perturbative domain. As far as $`QCD`$ is concerned, various lattice formulations have been proposed in the literature and are under continuous investigation and improvement. The $`SPQ_{cd}R`$ collaboration adopts the Wilson formulation of the $`QCD`$ action , in which the total action is given by the sum of a fermionic and a gluonic part

$`S_{Wilson}=S_\psi +S_G,`$ (1)
which in Euclidean space read as

$`S_\psi `$ $`=`$ $`a^4{\displaystyle \underset{x,f}{}}\{{\displaystyle \frac{1}{2a}}{\displaystyle \underset{\mu =1}{\overset{4}{}}}[\overline{\psi }_f(x)(r\gamma _\mu )U_\mu (x)\psi _f(x+\widehat{\mu })`$ (2)
$`+`$ $`\overline{\psi }_f(x+\widehat{\mu })(r+\gamma _\mu )U_\mu ^{}(x)\psi _f(x)]+\overline{\psi }_f(x)[m_f^0+{\displaystyle \frac{4r}{a}}]\psi _f(x)\}`$
and

$`S_G={\displaystyle \frac{6}{g_0^2}}{\displaystyle \underset{plaquette}{}}\left\{1{\displaystyle \frac{1}{3}}\text{Re}\left[\text{Tr}U_{plaquette}\right]\right\}.`$ (3)
where $`\psi _f`$ is the fermionic field with flavor $`f`$, $`m_f^0`$ is the bare quark mass, $`g_0`$ is the bare coupling constant, $`a`$ is the lattice spacing and $`U_\mu (x)exp(ig_0aA_\mu ^c\lambda ^c/2)`$ is the gauge link. In Eq. (2) the terms proportional to the parameter $`r`$ represent the so-called Wilson term, which avoids the fermion doubling problem. The Wilson term vanishes in the continuum limit ($`a0`$), but breaks chiral symmetry. In Eq. (3) the sum extends over the symmetric plaquettes, i.e. all the plaquettes having $`x`$ as one corner with the plaquette operator given by the product of the four gauge links comprising the plaquette in the clockwise sense.

In the continuum limit both $`S_\psi `$ and $`S_G`$ reduce themselves to the fermionic and gluonic part of the $`QCD`$ action, respectively. However, the convergence is different for $`S_\psi `$ and $`S_G`$, namely

$`S_\psi `$ $``$ $`\left[S_{QCD}\right]_\psi +O(a),`$
$`S_G`$ $``$ $`\left[S_{QCD}\right]_G+O(a^2).`$ (4)
Therefore, a modification of the Wilson action has been proposed in order to kill all the linear terms in the lattice spacing. The new action is known as the Clover action  and reads explicitly as

$`S_{Clover}=S_{Wilson}c_{SW}a^4{\displaystyle \underset{x,f}{}}ig_0{\displaystyle \frac{ar}{4}}{\displaystyle \underset{\mu \nu }{}}\overline{\psi }_f(x)\sigma _{\mu \nu }P_{\mu \nu }\psi _f(x)`$ (5)
where $`P_{\mu \nu }`$ is the plaquette operator and $`c_{SW}`$ is a parameter which depends on $`g_0`$ and should be determined non-perturbatively. This was done in Ref.  and one finally gets

$`S_{Clover}S_{QCD}+O(a^2)`$ (6)
Thus, the Clover action (5) makes the convergence to the continuum limit faster as fas as the action is concerned. However, the improvement provided by the Clover action does not exhaust the full improvement program, because in general fermionic operators have to be improved themselves in order to guarantee that their matrix elements are not affected by linear terms in the lattice spacing. Nevertheless, as far as hadronic masses are concerned, it is enough to consider only the improvement of the action.

Hadronic masses can be determined by analyzing the time evolution of the two-point function at zero-momentum

$`G_H(t)={\displaystyle \underset{\stackrel{}{x}}{}}0|\widehat{T}\{O_H(\stackrel{}{x},t)\overline{O}_H(\stackrel{}{0},0)\}|0`$ (7)
where $`\widehat{T}`$ stands for the time-ordered product and $`O_H(\stackrel{}{x},t)`$ is an interpolating field having the same quantum numbers of the hadron $`H`$. Inserting a complete set of hadronic states one gets $`G_H(t)=_nZ_n^Hexp(M_n^Ht)`$, where $`M_n^H`$ is the mass of the $`n`$-th eigenstate with the quantum numbers of the hadron $`H`$ and $`Z_n^H`$ is the overlap of the interpolating field with the $`n`$-th eigenstate. Therefore, for large source times the ground state is isolated, i.e. $`G_H(t)_{t>>a}Z_0^Hexp(M_0^Ht)`$. The value $`M_0^H`$ can be obtained from the plateau of the effective mass $`M_{eff}(t)`$, defined as

$`M_{eff}(t/a)=\text{ln}[G(ta)/G(t)]_{t>>a}M_0^Ha`$ (8)
## 3 Meson masses

We have carried out $`QCD`$ simulations in the quenched approximation using $`320`$ gauge configurations in a $`24^3\times 64`$ lattice volume with a bare coupling constant $`g_0`$ corresponding to $`\beta 6/g_0^2=6.0`$. We have considered various values of the hopping parameter $`K`$, which is connected to the (lattice) bare quark mass $`m`$ by

$`m={\displaystyle \frac{1}{2a}}\left[{\displaystyle \frac{1}{K}}{\displaystyle \frac{1}{K_c}}\right]`$ (9)
where $`K_c`$ is the critical value of the hopping parameter corresponding to the chiral point $`m=0`$bbbThe lattice mass $`m`$ differs from the bare mass $`m^0`$ of Eq. (2). Indeed, since the Wilson term breaks chiral symmetry, the quark mass receives an additive renormalization, i.e. $`m=m^0\overline{M}`$, where $`\overline{M}`$ diverges in the continuum limit. Thus, using the Wilson (or Clover) formulation the chiral limit is not given by $`m^00`$, but instead by $`m^0=\overline{M}`$.. In what follows $`SU(3)`$-flavor symmetry is assumed.

In case of pseudoscalar ($`PS`$) and vector ($`V`$) mesons we have used the standard interpolating fields

$`O_{PS}(\stackrel{}{x},t)`$ $`=`$ $`\overline{u}(x)\gamma _5d(x),`$
$`O_V(\stackrel{}{x},t)`$ $`=`$ $`\overline{u}(x)\gamma _\mu d(x).`$ (10)
Taking into account the periodicity of the lattice the two-point function has the following large-time behavior \[$`t>>a`$ and $`(Tt)>>a`$\]

$`G(t)Z_0\left[e^{M_0t}+e^{M_0(Tt)}\right]`$ (11)
where in our case $`T=64a`$. From Eq. (11) one can see that the first and second halves of the lattice time contain the same information. The effective mass obtained for $`PS`$ and $`V`$ mesons at $`K=0.13300`$ is reported in Fig. 1 to illustrate the quality of the plateau.

The values obtained with the plateau method for the $`PS`$\- and $`V`$-meson masses are reported in Fig. 2, where it can be seen that our results are in very good agreement with those obtained in Refs.  at the same value of $`\beta `$. The squared $`PS`$ masses can be nicely fitted by a linear relation with the inverse hopping parameter \[see Fig. 2(a)\]. This means that $`M_{PS}^2`$ is almost proportional to the lattice bare mass $`m`$. The intercept of the linear slope shown in Fig. 2(a) corresponds to $`K=K_c=0.13526(2)`$. From Fig. 2(b) it can be seen that the calculated $`V`$-meson masses exhibit a linear relation with the squared $`PS`$-meson mass, viz.

$`M_Va=A+B\left(M_{PS}a\right)^2`$ (12)
where $`A`$ and $`B`$ are two coefficients fitted to our lattice results. Then, using the physical masses of $`K`$ and $`K^{}`$ mesons we obtain for the inverse lattice spacing the value $`a^1=1.90\pm 0.08GeV`$, which corresponds to $`a=0.104\pm 0.004fm`$. Moreover, using the physical masses of the pion and the kaon the lattice bare masses can be determined from the slope shown in Fig. 2(a), obtaining $`m_l(m_u+m_d)/2=3.3\pm 0.1MeV`$ and $`m_s=78\pm 3MeV`$. These masses have still to be renormalized in some scheme. Adopting the $`\overline{MS}`$ scheme one has $`m^{\overline{MS}}(\mu )=Z^{\overline{MS}}(a\mu )m`$, where $`\mu `$ is the renormalization scale (conventionally taken at the value $`\mu =2GeV`$) and $`Z^{\overline{MS}}`$ is a renormalization coefficient which has been calculated nonperturbatively in Ref. . At $`\beta =6.0`$ we get $`m_n^{\overline{MS}}(2GeV)=4.1\pm 0.1MeV`$ and $`m_s^{\overline{MS}}(2GeV)=96\pm 4MeV`$ which compare favorably with world averages (cf. Ref. ).

## 4 Baryon masses

In case of baryons we have considered two interpolating fields, having the same quantum numbers of the proton and of its negative-parity partner (the $`S_{11}`$ resonance), namely:

$`O_{N^+}(\stackrel{}{x},t)`$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{6}}}\epsilon _{abc}\left[u_a^TC\gamma _5d_b\right]u_c,`$
$`O_N^{}(\stackrel{}{x},t)`$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{6}}}\epsilon _{abc}\left[u_a^TC\gamma _5d_b\right]\gamma _5u_c,`$ (13)
where $`C`$ is the charge conjugation matrix. However, one has $`O_{N^+}(\stackrel{}{x},t)=\gamma _5O_N^{}(\stackrel{}{x},t)\gamma _5`$, which implies a structure of the baryon two-point function different from the meson one \[see Eq. (11)\]. Indeed, for $`t>>a`$ and $`(Tt)>>a`$ one has

$`G(t)`$ $``$ $`{\displaystyle \frac{1+\gamma _0}{2}}\left[Z_+e^{M^+t}Z_{}e^{M^{}(Tt)}\right]`$ (14)
$`+`$ $`{\displaystyle \frac{1\gamma _0}{2}}\left[Z_+e^{M^+(Tt)}Z_{}e^{M^{}t}\right]`$
Thus, in the upper components the proton propagates forward while its negative partner goes backward. The situation is simply reversed in the lower components of the two-point function. Therefore, from the large-time behavior of the two-point function one can obtain simultaneously the ground-state masses of a hadron and of its negative-parity partner. Our results are collected in Fig. 3 and compared (favorably) with those of Refs. . Adopting a linear fit with the squared $`PS`$ mass \[as suggested by Fig. 3(a)\], we obtain for the mass of the proton the value $`0.98\pm 0.05GeV`$ and for the mass ratio $`M_N^{}/M_{N^+}`$ the value $`1.65\pm 0.06`$. Both results compare very favorably with the experimental data $`M_p=0.938GeV`$ and $`M_{S_{11}}/M_p=1.63`$ from .

In Ref.  the effects of $`SU(3)`$-flavor breaking on light-hadron masses have been investigated in details and it was shown that to a very good approximation the light-hadron masses depend linearly on the sum of the lattice bare quark masses. Therefore, using the slopes shown in Fig. 3 we can estimate the masses of strange hadrons, like the cascade $`\mathrm{\Xi }`$ and the $`\mathrm{\Lambda }`$ baryon. Our results for various hadron masses are collected in Fig. 4. Note that: i) the interpolating fields (13) do not distinguish between $`\mathrm{\Lambda }`$ and $`\mathrm{\Sigma }`$ baryons, and ii) the masses of $`\pi `$, $`K`$, $`\rho `$ and $`K^{}`$ mesons are not reported, because they are used to fix the chiral point, the lattice spacing and the lattice bare quark masses. From Fig. 4 it can be seen that several experimental masses are nicely reproduced by our quenched calculations with the only remarkable exception of the $`\mathrm{\Lambda }(1405)`$ resonance. The anomalous light mass of the latter suggest a possible interpretation as a $`NK`$ molecule, which is totally missed in a quenched calculation.

The results presented have been obtained at $`\beta =6.0`$ only. Therefore, $`QCD`$ simulations at larger values of $`\beta `$ (which correspond to lower values of the lattice spacing) are needed to assess the uncertainties related to the continuum extrapolation. We stress that thanks to the use of the Clover action (5) the above-mentioned uncertainties are only of the order of $`O(a^2)`$.

## 5 Conclusions

Several important physics issues are shared by nuclear and lattice communities. In this respect a new collaboration between a nuclear physicist and the lattice group of the $`SPQ_{cd}R`$ collaboration has recently started with the aim of addressing: i) the meson and baryon mass spectra; ii) the electroweak form factors and structure functions of the baryon octet and decuplet; iii) the electric dipole moment of the neutron induced by $`CP`$ violations both in the electroweak and in the strong sectors (see for the latter case Ref. ). Preliminary results obtained for meson and baryon masses in the quenched approximation have been presented.

Our main conclusion is that the future of theoretical nuclear physics is represented by lattice $`QCD`$, to which efforts and manpower should be devoted by our nuclear community.