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# Transport in vortex state of 𝑑-wave superconductors at zero temperature: Wiedemann-Franz violation

## I introduction

The Wiedemann-Franz (WF) law is a hallmark of metallic behavior. This law states that the ratio of the thermal conductivity ($`\kappa `$) to the dc optical conductivity ($`\sigma `$), is given by a universal number times the temperature $`(T)`$. The Lorenz number is defined by $`L\kappa /(T\sigma )`$, and is expected to equal $`\pi ^2/(3e^2)`$ (we use $`\mathrm{}k_B1`$). This law is well obeyed in most metals, and can be theoretically justified well beyond the case of a simple metal.ashcroft

Recently several experiments have been designed to test the validity of the WF law, particularly at very low temperature, in the cuprate superconductors. The law is well obeyed in overdoped Tl2Ba2CuO6+δ which is forced into its normal state through application of a magnetic field.proust  A similar result was also found in optimally doped Bi2+xSr2-xCuO6+δ.bel  These results clearly favor the existence of ordinary quasiparticles in these materials and do not support the spin-charge separation picture of the Luttinger liquid.kivelson ; anderson ; senthil  In this picture collective modes replace the quasiparticles with spinons carrying the spins and holons the charges, and the WF law does not hold.kane  On the other hand the normal state of a slightly underdoped sample of Pr2-xCexCuO4-y studied by Hill et al.hill  revealed serious violations of the WF law, which indicates the existence of an exotic normal state. The data puts severe constraints on the state involved. For example, formation of a competing hidden ordered state such as the $`d`$-density wave (DDW) state is not expected to lead to a violation of the WF law.kim

In this paper we will confine our discussion to the superconducting state with a $`d`$-wave gap symmetry. In particular we will study the mixed state where vortices are created by the application of an external magnetic field $`H`$ perpendicular to the two dimensional CuO2 plane.

Near the critical temperature $`T_c`$, the cuprates exhibit strong inelastic scattering. The inelastic scattering rate is of order a few times $`T_c`$.tanner  The large peak seen in the microwave conductivitybonn ; hosseini  as a function of temperature is widely interpreted as evidence for the collapse of the inelastic scatteringnuss ; schachinger  as $`T`$ is reduced below $`T_c`$. The idea is that the development of a superconducting gap suppresses the low frequency density of bosons which causes the superconductivity. This suppression is a general characteristic of any electronic mechanism, in which the boson is a collective mode of the superconducting electrons. Consequently for $`TT_c`$ elastic impurity scattering will dominate even in the purest samples in which the quasiparticle mean free path can be of order one micron.hosseini  Therefore in the low temperature regime, which is the region of interest here, it is sufficient, as a first approximation, to ignore the specifics of the mechanism involved in the inelastic scattering. A $`d`$-wave BCS formulation which includes impurity scattering will suffice.

For a $`d`$-wave gap symmetry both the quasiparticle density of states and the effective impurity scattering rate acquire an important frequency $`(\omega )`$ dependence. These essential $`\omega `$ dependences can lead to new phenomena. For example impurities modify, in an essential way, the quasiparticle density of states $`N(\omega )`$ in the limit $`\omega 0`$.hirschfeld1 ; hirschfeld2  In the pure case the density of states approaches zero linearly; however, with impurity scattering it takes on a finite value at zero frequency which leads directly to the concept of the universal value of the conductivity at $`\omega =0`$ and $`T=0`$, independent of impurity content.lee  This behavior also holds in the case of the thermal conductivity and has been verified in many experiments. taillefer ; chiao ; nakamae ; takeya ; sutherland  However, the WF law still holds in this limit.

If finite temperature is considered, the WF law is violated.graf  Violations can be either positive or negative (the Lorenz number is greater or less than one), dependent on the details of the impurity potential. In the unitary limit, the Lorenz number can increase rapidly with increasing $`T`$ while in the Born limit (weak scattering) it can decrease. In pure samples it drops to one half its original $`(T=0)`$ value within a few degrees Kelvin.graf  In the simplest approximation, $`\kappa `$ and $`\sigma `$ both depend on the overlap of thermal factors with a product of the density of quasiparticle states $`N(\omega )`$ and the scattering time $`\tau (\omega )`$. The thermal factors for the electrical case are peaked about $`\omega =0`$ while for the thermal case they peak at higher frequencies of order $`T`$. This means that a different frequency range of $`N(\omega )\tau (\omega )`$ is most importantly sampled in the two cases and the WF law no longer holds at finite temperature.wu  The Lorenz number can be smaller or greater than its conventional value depending on the behavior of $`N(\omega )\tau (\omega )`$ as a function of $`\omega `$. For the superconducting state this important function $`N(\omega )\tau (\omega )`$ is different for the electrical and thermal conductivity because of differences in coherence factors but the physics described above for the normal state continues to hold.

Recent extensions of the theory at $`T=0`$ to include vertex corrections, which is necessary when the impurity potential is anisotropic, have led to modifications of the above picture. Durst and Lee (DL) found that in these circumstances there can be important corrections to the electrical conductivity while the thermal conductivity is almost unaltered.durst  Consequently the WF law no longer holds even at $`T=0`$ and the Lorenz number is found to be reduced. The amount of reduction depends on the impurity potential $`V_i`$ (Ref.schachinger2 ) and is largest for the unitary limit $`(V_i\mathrm{})`$. The physics underlying this phenomenon is well described in Ref.durst  and has its origin in the fact that the thermal conductivity depends on the group velocity of the quasiparticles while its electrical counterpart is sensitive to their Fermi velocity.

In this paper we want to consider the effect that a magnetic field $`(H)`$ applied perpendicular to the two dimensional $`d`$-wave superconducting plane will have on the WF law and on the vertex corrections for the in-plane transport. It is well knownvolovik ; kubert1 ; kubert2 ; vekhter  that the application of $`H`$ will increase the density of states at zero frequency $`N(0)`$ and thus increase both $`\sigma `$ and $`\kappa `$. When $`H`$ is larger than the lower critical field $`H_{c1}`$ but still much less than the upper critical field $`H_{c2}`$, vortices form and these will provide supercurrents as well as an added scattering mechanism for the quasiparticles. Here we treat effects of the supercurrents semiclassically and this additional scattering in a phenomenological model as Andreev scatteringcleary ; yu ; franz  which can be different for charge and heat transport. We found the WF law is violated at $`T=0`$ in the mixed state of a BCS $`d`$-wave superconductor. This result holds even when the vertex corrections for anisotropy are not taken into account, i.e. at the level of the bare bubble diagrams in the treatment of the correlation functions involved. We have also studied the influence of an external magnetic field on the vertex corrections. For the case of the electrical conductivity, it is found that the vertex corrections present at zero $`H`$ can be rapidly suppressed as $`H`$ increases. For the thermal conductivity, the vertex corrections are never important.

This paper is organized as follows: In Section II, we describe the formalism for $`d`$-wave superconductors with impurities in the vortex state. As a first approximation, Matthiessen’s rule is applied to consider the impurity and vortex scattering. We also study self-consistently, in Section III, effects of the magnetic field on the impurity scattering, which is beyond Matthiessen’s rule. In Section IV, magnetic field effects on the vertex corrections to $`\sigma `$ and $`\kappa `$ is presented. Section V is devoted to conclusions.

## II theoretical approach

The calculation of the thermal and dc conductivity proceeds in the standard way through the evaluation of the appropriate current-current correlation functions for heat and charge current, respectively. Formally, the required correlation function is written in Nambu notation ($`2\times 2`$ matrix notation) and an analytic continuation from the Matsubara to real frequencies is needed before the zero frequency limit is taken. The superconducting matrix Green’s function in the Nambu notation takes the form $`\widehat{G}(𝐤,i\omega _n)=(\stackrel{~}{\omega }\widehat{\tau }_0+\mathrm{\Delta }_𝐤\widehat{\tau }_1+\xi _𝐤\widehat{\tau }_3)/(\stackrel{~}{\omega }^2\xi _𝐤^2\mathrm{\Delta }_𝐤^2),`$ where $`\widehat{\tau }`$’s are the Pauli matrices in spin space, $`\mathrm{\Delta }_𝐤`$ a $`d`$-wave order parameter, and $`\xi _𝐤`$ is the electronic energy dispersion in the normal state. The correlation function can be expanded into a product of two Green’s functions and a vertex function. At the lowest level of approximation, the vertex is neglected and only the bare bubble is retained. While we start with this approximation later we will generalize our work to include the vertex corrections as in Ref.durst ; these vanish when the impurity scattering is isotropic, but are required when the scattering is anisotropic.

To include the effects of an external magnetic field $`H`$, for $`H_{c1}HH_{c2}`$, we employ the semiclassical approximation which includes, in the single particle Green’s functions, the Doppler shiftvolovik ; kubert1 ; kubert2 ; vekhter ; hussey  associated with the circulating supercurrent around a vortex core. This is accomplished formally by changing the Matsubara frequencies $`i\omega _n`$ in the single particle Green’s function to $`i\omega _n𝐯_s𝐤`$, where $`𝐯_s`$ is the velocity field of the supercurrent and $`𝐤`$ is the momentum of a quasiparticle on the Fermi surface. Now the new Green’s function depending on $`𝐯_s𝐤`$ is inhomogeneous in space variable $`𝐫`$ through the dependence of the velocity field $`𝐯_s(𝐫)`$ on position $`𝐫`$ measured from the core of a vortex. Thus thermal and transport coefficients become local quantities which need to be averaged over a vortex unit cell, assumed to be a circle of radius $`R`$ for simplicity. The radius $`R`$ is related to the coherence length $`\xi _0`$ and $`H_{c2}`$ through $`2R=\xi _0\sqrt{2\pi }a^1\left(H_{c2}/H\right)^{1/2}`$, where $`a`$ is a geometrical factor of order unity. The average of any quantity $`(𝐫)`$ is then

$$(H)=\frac{1}{\pi R^2}𝑑𝐫(𝐫).$$
(1)
We will assume that $`\xi _0R`$ and that the circulating current velocity field can be taken to drop as $`1/r`$ throughout the vortex unit cell. For a magnetic field applied perpendicular to the CuO2 plane, the Doppler shift $`𝐯_s𝐤`$ takes the form $`E_H/\rho `$ with $`\rho =r/R`$ and $`E_H=av_f/2\sqrt{\pi H/\mathrm{\Phi }_0}`$, where $`v_f`$ is the Fermi velocity and $`\mathrm{\Phi }_0`$ is the flux quantum related to $`H_{c2}`$ by $`\mathrm{\Phi }_0=2\pi \xi _0^2H_{c2}`$.

Impurities can be introduced into the calculations through the impurity self energy term which is to be evaluated self-consistently in a t-matrix approximation. The retarded self energy $`\mathrm{\Sigma }_{i,ret}`$ is given by

$$\mathrm{\Sigma }_{i,ret}(\stackrel{~}{\omega })=\frac{\mathrm{\Gamma }G_0(\stackrel{~}{\omega })}{c^2G_0^2(\stackrel{~}{\omega })},$$
(2)
where $`G_0(\omega )=[2\pi N(0)]^1_𝐤\text{Tr}[\widehat{G}_{ret}(𝐤,\omega )]`$ with $`\widehat{G}_{ret}`$ the retarded Green’s function. The summation over $`𝐤`$ is to be carried out over the two dimensional Brillouin zone. In Eq. 2, $`\mathrm{\Gamma }`$ is related to the impurity density $`n_i`$ by $`\mathrm{\Gamma }=n_i/\left[\pi N(0)\right]`$ and $`c`$ is the strength of the impurity potential $`V_i`$; specifically $`c=1/(\pi N(0)V_i)`$. The unitary limit corresponds to $`V_i\mathrm{}`$, i.e. $`c0`$, while the Born limit corresponds to $`V_i0`$ $`(c\mathrm{})`$. As we have done in our previous work on the thermal conductivity,kim2  in the mixed state we assumed as a first approximation that $`\mathrm{\Sigma }_{i,ret}`$ remains unmodified by an external magnetic field. That is, appealing to Matthiessen’s rule, we add on to the term $`\text{Im}\mathrm{\Sigma }_{i,ret}\gamma (\omega )`$ a term which describes phenomenologically the Andreev scattering of the quasiparticles off the vortex core. A simple expression for the quasiparticle-vortex scattering has been given by Yu et al.yu  Examination of their formula for the geometry used here ($`H`$CuO2 plane) reveals that it is proportional to the magnetic energy $`E_H`$ as also argued through dimensional analysis in Ref.franz  The constant of proportionality $`b`$ is to be determined by comparison with experimental data as done in our previous work.kim2  This linear dependence of the vortex scattering on $`E_H`$ implies that the vortex cores behave like scattering centers. This means that we consider two effects due to a vortex; the Doppler shift due to the supercurrent as well as the vortex scattering due to the core. The total scattering rate denoted by $`\gamma _{tot}(\omega )`$ is then given by

$$\gamma _{tot}(\omega )=\gamma (\omega )+bE_H,$$
(3)
where the first term $`\gamma (\omega )`$ is due to impurities and the second term $`bE_H`$ is due to vortex scattering. Later we will include the effect of $`H`$ on the impurity scattering itself.

A simplification in the required algebra results when the limit of low $`T`$ is considered. For $`T\mathrm{\Delta }_0`$ (amplitude of a $`d`$-wave gap), it is appropriate to make a nodal approximation durst  for the summation over the Brillouin zone. Application of this approximation to $`G_0(\omega )`$ in Eq. (2) leads to

$$G_0(\stackrel{~}{\omega })\frac{2}{\pi }\left[\frac{\stackrel{~}{\omega }}{\mathrm{\Delta }_0}\mathrm{ln}\frac{\stackrel{~}{\omega }}{4\mathrm{\Delta }_0}i\frac{\pi }{2}\frac{\stackrel{~}{\omega }}{\mathrm{\Delta }_0}\right],$$
(4)
where a cut-off of $`4\mathrm{\Delta }_0`$ has been applied to the real part of $`G_0`$ in Eq. (4). In a similar way, application of the nodal approximation to the expression for the thermal conductivity $`\kappa (T,H)`$ leads to

$$\frac{\kappa (T,H)}{T}=\frac{1}{\pi ^2}\frac{1}{T^2}\left(\frac{v_f}{v_g}+\frac{v_g}{v_f}\right)𝑑ϵ𝒫(ϵ)𝑑\omega \omega ^2\left(\frac{f}{\omega }\right)𝒜_\kappa (\omega ,ϵ),$$
(5)
where $`v_{f(g)}`$ is the Fermi (gap) velocity and $`f(\omega )=\left[1+\mathrm{exp}(\omega /T)\right]^1`$ is the Fermi-Dirac thermal factor. The thermal conductivity in the plane $`\kappa _{xx}=\kappa /2`$ in the nodal approximation. This relation also holds for the electrical conductivity. In deriving Eq. (5) we have introduced a vortex distribution function $`𝒫(ϵ)`$ through the equation

$$𝒫(ϵ)=\frac{1}{\pi R^2}𝑑𝐫\delta \left(ϵ𝐯_s(𝐫)𝐤\right),$$
(6)
where the integration is over the vortex unit cell. The actual thermal conductivity is obtained by averaging the local quantity over the unit cell. In Eq. (5), the function $`𝒜_\kappa (\omega ,ϵ)`$ can be written as

$$𝒜_\kappa (\omega ,ϵ)=1+\left(\frac{\overline{\omega }ϵ}{\gamma _t(\omega )}+\frac{\gamma _t(\omega )}{\overline{\omega }ϵ}\right)\mathrm{arctan}\left(\frac{\overline{\omega }ϵ}{\gamma _t(\omega )}\right),$$
(7)
where $`\overline{\omega }=\omega \text{Re}\left[\mathrm{\Sigma }_{ret}\right]`$. Several choices can be made for the vortex distribution function and results depend somewhat on the choice. However, qualitative results are not sensitive to the choice. To be specific we report here the results based on the Gaussian distribution

$$𝒫(ϵ)=\frac{1}{\sqrt{\pi }E_H}\mathrm{exp}\left(\frac{ϵ^2}{E_H^2}\right).$$
(8)
Note that for $`H=0`$ we can take $`ϵ=0`$ in Eq. (7), namely, $`𝒜_\kappa (\omega ,0)`$. If we further take $`T0`$, we obtain

$$\frac{\kappa _{00}}{T}=\frac{2}{3}\left(\frac{v_f}{v_g}+\frac{v_g}{v_f}\right).$$
(9)
This value is the well-known expression for the universal limit of the thermal conductivity independent of the impurity scattering rate at zero frequency $`(\gamma _{00})`$. If instead we had taken $`T0`$ first in Eq. (5), we would have

$$\underset{T0}{lim}\frac{\kappa (T,H)}{T}=\frac{1}{3}\left(\frac{v_f}{v_g}+\frac{v_g}{v_f}\right)𝑑ϵ𝒫(ϵ)𝒜_\kappa (0,ϵ),$$
(10)
where

$$𝒜_\kappa (0,ϵ)=1+\left(\frac{ϵ}{\gamma _t(0)}+\frac{\gamma _t(0)}{ϵ}\right)\mathrm{arctan}\left(\frac{ϵ}{\gamma _t(0)}\right).$$
(11)
Note that in this case only the zero frequency limit of $`\gamma _t`$ enters. At any finite $`T`$, however, the $`\omega `$ dependence of $`\gamma _t(\omega )`$ becomes very important, and the $`T`$ dominated region $`T\gamma _t(0)`$ can be quite different from the impurity dominated region for which $`T\gamma _t(0)`$. Finally we note that taking $`H0`$ in Eq. (10) again gives the value of the universal limit as it should.

Similar algebra gives the expression for the zero frequency value of the optical conductivity $`\sigma (T,H)`$, which takes the form

$$\sigma (T,H)=\frac{e^2}{\pi ^2}\left(\frac{v_f}{v_g}\right)𝑑ϵ𝒫(ϵ)𝑑\omega \left(\frac{f}{\omega }\right)𝒜_\sigma (\omega ,ϵ),$$
(12)
where

$$𝒜_\sigma (\omega ,ϵ)=2\left[1+\frac{\overline{\omega }ϵ}{\gamma _t(\omega )}\mathrm{arctan}\left(\frac{\overline{\omega }ϵ}{\gamma _t(\omega )}\right)\right].$$
(13)
In Eq. (12), $`e`$ is the electron charge. We note that the difference between $`𝒜_\kappa `$ and $`𝒜_\sigma `$ is traced to the different coherence factors that enter, respectively, the electrical and thermal conductivity. In terms of the spectral functions $`A(𝐤,\omega )`$ and $`B(𝐤,\omega )`$ associated, respectively, with the diagonal and off-diagonal part of Green’s function, the optical (thermal) case involves $`A^2(𝐤,\omega )\pm B^2(𝐤,\omega )`$, respectively.kim  As $`T0`$, we obtain

$$\sigma (0,H)=\frac{e^2}{\pi ^2}\left(\frac{v_f}{v_g}\right)𝑑ϵ𝒫(ϵ)𝒜_\sigma (0,ϵ).$$
(14)
If we also take $`H=0`$, we recover the well-known result of the universal value of the dc conductivity

$$\sigma _{00}=2\frac{e^2}{\pi ^2}\left(\frac{v_f}{v_g}\right).$$
(15)
Now for $`H=0`$ and $`T0`$, the Lorenz number $`L=\kappa /T\sigma `$ can be evaluated to test the WF law. Using Eqs. (9) and (15), we obtain $`L_{00}=\kappa _{00}/\left(T\sigma _{00}\right)\pi ^2/\left(3e^2\right)`$ assuming $`v_gv_f`$. This is the universal constant normally associated with the WF law.

Remaining at $`T=0`$ we can consider the effects of a magnetic field $`H`$ on the WF law at the level of bare bubble i.e. ignoring the vertex corrections. The normalized thermal $`(\kappa /\kappa _{00})`$ and dc $`(\sigma /\sigma _{00})`$ conductivity can be written as

$$\frac{\kappa }{\kappa _{00}}=\frac{1}{\sqrt{\pi }}_0^{\mathrm{}}𝑑xe^{x^2}\left[1+\left(\frac{x}{\mathrm{\Gamma }_t}+\frac{\mathrm{\Gamma }_t}{x}\right)\mathrm{arctan}\left(\frac{x}{\mathrm{\Gamma }_t}\right)\right]$$
(16)
and

$$\frac{\sigma }{\sigma _{00}}=\frac{2}{\sqrt{\pi }}_0^{\mathrm{}}𝑑xe^{x^2}\left[1+\frac{x}{\mathrm{\Gamma }_t}\mathrm{arctan}\left(\frac{x}{\mathrm{\Gamma }_t}\right)\right],$$
(17)
where $`\mathrm{\Gamma }_t=\gamma _t(0)/E_H=\gamma _{00}/E_H+b`$ with $`b=b_\kappa `$ for the thermal conductivity and $`b=b_\sigma `$ for the dc conductivity. These two quantities are not the same for Andreev scattering off a vortex core. On physical grounds we expect $`b_\kappa >b_\sigma `$ because Andreev scattering is more effective for heat transport than for charge transport. Evaluation of these parameters requires a microscopic mechanism for the quasiparticle-vortex scattering, which is beyond the scope of this work. Here we effectively treat them as phenomenological parameters and present results for various values of $`b`$. The value of $`b_\kappa `$ has been determined for two samples in our previous workkim2  on the thermal conductivity. In the ultra pure sample of Hill et al.hill  its value is about $`b_\kappa =0.3`$ while in the impure sample discussed by these same authors we found that Andreev scattering is not important compared with the impurity scattering so that the value of $`b_\kappa `$ is effectively zero.

A first result can be obtained analytically from Eqs. (16) and (17) assuming no vortex scattering $`(b_\kappa =b_\sigma =0)`$. In the high field limit $`E_H\gamma _{00}`$ or $`\mathrm{\Gamma }_t1`$ we can expand $`\kappa /\kappa _{00}`$ and $`\sigma /\sigma _{00}`$ in terms of $`\gamma _{00}/E_H`$ and obtain

$$\frac{\kappa }{\kappa _{00}}=\frac{\sqrt{\pi }}{4\mathrm{\Gamma }_t}\frac{\sqrt{\pi }}{4}\left(2\mathrm{ln}\mathrm{\Gamma }_t+\gamma _e1\right)\mathrm{\Gamma }_t$$
(18)
where $`\gamma _e0.577`$ is the Euler number, and

$$\frac{\sigma }{\sigma _{00}}=\frac{\sqrt{\pi }}{2\mathrm{\Gamma }_t}+\frac{\sqrt{\pi }}{4}\mathrm{\Gamma }_t.$$
(19)
Note that $`E_H\sqrt{H}`$ indicating that $`\kappa /\kappa _{00}\sqrt{H}+𝒪\left(\mathrm{ln}(H)/\sqrt{H}\right)`$ while $`\sigma /\sigma _{00}\sqrt{H}+𝒪\left(1/\sqrt{H}\right)`$. The Lorenz number is given by ($`\mathrm{\Gamma }_t<<1`$):

$$L=\frac{\kappa }{T\sigma }=\frac{1}{2}L_{00}$$
(20)
where $`L_{00}`$ is the universal value of the Lorenz number. This means that the Lorenz number at a high field is half its universal value, which is a serious violation of the WF law at zero temperature. We should emphasize that to our knowledge this law has always been obeyed in the past at $`T=0`$, even in an exotic state such as the DDW state.kim ; sharapov  Our result represents a significant exception.

For finite but small vortex scattering ($`b_\kappa 1`$ and $`b_\sigma 1`$), $`\kappa /\kappa _{00}`$ and $`\sigma /\sigma _{00}`$ both saturate to values determined only by $`b_\kappa `$ and $`b_\sigma `$, respectively, in the limit $`E_H>>\gamma _{00}`$,

$$\frac{\kappa }{\kappa _{00}}=\frac{\sqrt{\pi }}{4b_\kappa }\frac{\sqrt{\pi }}{4}\left[2\mathrm{ln}(b_\kappa )+\gamma _e1\right]b_\kappa $$
(21)
and

$$\frac{\sigma }{\sigma _{00}}=\frac{\sqrt{\pi }}{2b_\sigma }+\frac{\sqrt{\pi }}{4}b_\sigma .$$
(22)
As $`b_\kappa `$ and $`b_\sigma 0`$, we obtain

$$\frac{L}{L_{00}}=\frac{b_\sigma }{2b_\kappa }.$$
(23)
Since we expect $`b_\sigma `$ to be less than $`b_\kappa `$, the Lorenz number should be smaller than its universal value in this regime and Eq. (23) could be used to find the ratio $`b_\sigma /b_\kappa `$ of the two parameters associated with the vortex scattering. Note that for $`b_\kappa =b_\sigma 0`$, we recover the previous result of $`L/L_{00}=1/2`$. In our previous workkim2  we were able to determine $`b_\kappa `$ from the saturated value of the thermal conductivity as a function of a magnetic field, and so Eq. (23) would give $`b_\sigma `$ directly from the Lorenz number.

We performed numerical calculations of the Lorenz number for various values of $`b_\kappa `$ and $`b_\sigma `$ at $`T=0`$. In Fig. 1, we plot results for $`L/L_{00}`$ as a function of $`H`$ in two specific cases. The top frame is for $`\gamma _{00}=0.3K`$, a value of the impurity scattering rate deduced from consideration of the thermal conductivity of an ultra pure samplehill2 ; kim2  of YBCO6.99 denoted by BZO and the bottom frame is for a dirty sample denoted by YSZ with $`\gamma _{00}=13K`$. The values of $`(b_\kappa ,b_\sigma )`$ are shown as labels to the curves. For example, $`(b_\kappa ,b_\sigma )=(0.3,0.3)`$ for the solid curve. For the dashed, dot-dashed and dotted curve $`(b_\kappa ,b_\sigma )=(0,0),(0.3,0.1)`$, and $`(0.3,0)`$, respectively. Note that the analytic result Eq. (20) is verified by the dashed curve with $`(0,0)`$ in the top frame. In fact, in this case, the value $`1/2`$ is reached already around $`H=1`$ Tesla. For the bottom frame (YSZ sample) the reduction to $`1/2`$ is not yet seen even at $`10`$ Tesla because the saturation is controlled not by $`H`$ but by the ratio $`E_H/\gamma _{00}`$, which is needed to be much larger than $`1`$ in order to realize Eq. (20). Estimates of $`E_H/\gamma _{00}`$ are about $`30\sqrt{H}`$ (Tesla-1) for the top frame which is much larger than $`1`$ for $`H=1`$ Tesla. But the bottom sample is dirtier by a factor of approximately $`40`$. Eq. (23) is also verified in our numerical work. Next we turn to the consideration of the effects of a magnetic field on the impurity scattering. This takes us beyond the simple Matthiessen’s rule which we relied on in this section.

## III magnetic field effect on impurity scattering

We now return to the impurity self energy given by Eq. (2). So far, for simplicity, we have treated the self energy approximately, by appealing to Matthiessen’s rule; we simply added the Andreev scattering effect $`bE_H`$ to the impurity scattering $`\gamma `$ which is itself left unaltered by the magnetic field. Here $`b=b_{\kappa (\sigma )}`$ for the thermal (dc) conductivity as we mentioned. Of course, in reality the existence of a vortex lattice, which introduces spatial inhomogeneities, will modify the impurity term itself in Eq. (3). We need to return to Eq. (2) for the retarded self energy and include the effects of the magnetic field on $`G_0`$ itself. In obtaining Eq. (2) an impurity average has been performed in the standard way to restore translational invariance. After this procedure is carried out, the momentum becomes a good quantum number again and one can use the semiclassical approximation to take into account the Doppler shift. This re-introduces spatial inhomogeneities. A second average over a random vortex distribution is then taken. The legitimacy behind such separate averaging procedures is an assumption that the impurities and vortices are uncorrelated.

To deal with both impurity and vortex averaging in a manageable way, what we propose here is to replace $`G_0(\omega )`$ in Eq. (2) with its vortex averaged counterpart. Returning to Eq.(4) valid at low T, let us introduce the Doppler shift and take an average over, for example, the Gaussian distribution. Then in the Born limit, we obtain for the total scattering rate $`\gamma _{tot}(\omega )`$ at $`\omega =0`$ using $`\mathrm{\Sigma }_{i,ret}(E_H)=i\gamma (E_H)`$

$$\gamma _{tot}=4\eta _B𝑑ϵ𝒫(ϵ)\left[\gamma _{tot}\mathrm{ln}\left(\frac{p_0}{\sqrt{ϵ^2+\gamma _{tot}^2}}\right)+ϵ\mathrm{arctan}\left(\frac{ϵ}{\gamma _{tot}}\right)\right]+bE_H,$$
(24)
where $`\eta _B=n_iV_i^2/\left(2\pi v_fv_g\right)`$. The factor $`4`$ in Eq. (24) appears for isotropic impurity scattering. When we consider the anisotropic scattering, this factor will be changed to reflect the scattering anisotropy. Eq. (24) is to be solved self-consistently for the effective total scattering rate $`\gamma _{tot}(E_H)=\gamma (E_H)+bE_H`$. Results for the impurity scattering $`\gamma (E_H)`$ are plotted in Fig. 2, where $`\gamma (E_H)`$ is normalized to the zero frequency and zero field scattering rate $`\gamma (0,0)=\gamma _{00}`$. The magnetic energy in Fig. 2 is also normalized to $`\gamma _{00}`$. The top frame applies to the Born limit and the bottom to the unitary limit. Three cases are considered. The solid curve is for $`\eta _B=0.04`$ and $`b=0.1`$, the dashed curve for $`\eta _B=0.08`$ and $`b=0.1`$. The dotted curve is for $`b=0`$ and applies to all values of $`\eta _B`$, as is shown below. After some simple algebra we find from Eq. (24)

$$4\eta _B𝑑\overline{ϵ}𝒫(\overline{ϵ})\left[\overline{\gamma }_{tot}\mathrm{ln}\left(\frac{1}{\sqrt{\overline{ϵ}^2+\overline{\gamma }_{tot}^2}}\right)+\overline{ϵ}\mathrm{arctan}\left(\frac{\overline{ϵ}}{\overline{\gamma }_{tot}}\right)\right]+b\overline{E}_H=0,$$
(25)
where $`\overline{ϵ}=ϵ/\gamma _{00}`$, $`\overline{\gamma }_{tot}=\gamma _{tot}/\gamma _{00}`$, and $`\overline{E}_H=E_H/\gamma _{00}`$. It is clear from Eq. (25) that for $`b=0`$, the resulting equation does not depend on the value $`\eta _B`$. Consequently, the dotted curve in the top frame of Fig. 2 results regardless of a specific value of $`\eta _B`$. For any finite $`b`$, however, the result does depend on $`\eta _B`$. We note that in all cases in the Born limit, the effect of the magnetic field $`H`$ is to increase the scattering rate, and that for a given value of $`E_H/\gamma _{00}`$ the increase is largest for the smallest $`\eta _B`$ value. These results confirm the expectation based on the following argument. Let $`\mathrm{\Gamma }_N`$ be the impurity scattering rate in the normal state. For the Born limit, the zero frequency scattering rate in the superconducting state is much less than $`\mathrm{\Gamma }_N`$ while for the unitary limit it is larger. In fact, for the Born limit the decrease in $`\gamma _{00}`$ is exponentially dependent on $`\mathrm{\Gamma }_N`$. As we introduce more vortices by increasing the magnetic field, more normal regions appear at the expense of superconducting ones and, hence, we would expect that, on average, the effective scattering rate would increase towards $`\mathrm{\Gamma }_N`$. This is precisely what we have found. On the other hand, in the unitary limit $`\gamma _{00}`$ is very much larger than $`\mathrm{\Gamma }_N`$. A useful and well-known approximate formulahirschfeld1 ; hirschfeld2  for a relation between these two quantities in this limit is $`\gamma _{00}0.63\sqrt{\mathrm{\Gamma }\mathrm{\Delta }_0}`$. Thus, as $`H`$ is increased we expect now that $`\gamma (E_H)`$ will decrease because it should tend towards its normal state value. This expectation is confirmed in the bottom frame of Fig. 2, where we present numerical results for two values of $`b`$; namely, $`b=0`$ and $`b=0.1`$, and two values of $`\eta _U=2\pi n_iv_fv_g/\gamma _{00}^2`$ ($`12`$ and $`20`$). One can estimate $`\eta _U`$ using $`\mathrm{\Gamma }=n_i/\pi N(0)`$, $`\gamma _{00}0.63\sqrt{\mathrm{\Gamma }\mathrm{\Delta }_0}`$, and $`\mathrm{\Delta }_0\pi N(0)v_fv_g`$ in the nodal approximation. In all cases, as expected $`\gamma (E_H)`$ decreases and the decrease is larger when $`b0`$. The results in the unitary limit are based on the following equation:

$$\gamma _{tot}=\frac{\eta _U}{4𝑑ϵ𝒫(ϵ)\left[\gamma _{tot}\mathrm{ln}\left(\frac{p_0}{\sqrt{ϵ^2+\gamma _{tot}^2}}\right)+ϵ\mathrm{arctan}\left(\frac{ϵ}{\gamma _{tot}}\right)\right]}+bE_H.$$
(26)
One can see that, in this case, even for $`b=0`$, $`\gamma (E_H)`$ still depends on $`\eta _U`$. These expressions are used to obtain results at the bare bubble level for the dc and thermal conductivity as a function of $`E_H`$ (see Figs. 3 and 4 below for $`b=0`$ and $`b=0.3`$, respectively).

Even when Andreev scattering from randomly distributed vortices is not considered, we still see, in Fig. 3, that including the effect of $`H`$ in $`\gamma _{tot}`$ increases both $`\kappa `$ (top frame) and $`\sigma `$ (middle frame) over the values (dotted curve) it would have if $`\gamma _{00}`$ was used instead of $`\gamma (E_H)`$ (i.e. no effect of $`H`$ is included in $`\gamma `$) in the unitary limit while the opposite holds in the Born limit. This is as expected from Fig. 2, where it was shown that $`H`$ reduces $`\gamma (E_H)`$ in the unitary limit while it increases $`\gamma (E_H)`$ in the Born limit. Further, in Fig. 4, where a non-zero value of $`b=0.3`$ is considered, the effects remain as in Fig. 3 but all variations with $`E_H`$ are much reduced. This means that Andreev scattering off vortices offsets to a large degree the increased conductivity due to the increase of quasiparticles created by the Doppler shift. Returning to the bottom frames of Figs. 3 and 4, we note that in all cases the Lorenz number is reduced below its universal value $`L_{00}`$ as the field is increased. In particular for $`b=0`$, the decrease is very rapid, and at $`E_H/\gamma _{00}=2`$ the unitary case has dropped by more than $`30\%`$ while in the Born limit it is by more than $`20\%`$. Also for this ratio, including the effect of $`H`$ on the impurity scattering is not important in the unitary limit but is more important in the Born case. This also holds for $`b=0.3`$ shown in the bottom frame of Fig. 4. There is no qualitative difference between the $`b=0`$ and $`b=0.3`$ cases but the variations are not as rapid when Andreev scattering is included in the calculations.

## IV vertex corrections to conductivity

We now consider the effect of vertex corrections to the dc and thermal conductivity of a $`d`$-wave superconductor in the vortex state. This problem was treated in detail by DL in the case when the impurity scattering is anisotropic but no magnetic field is applied to the sample. The necessary mathematics is rather lengthy so that here we will deal only with the essential modifications to the formalism of Ref.durst  that are required when a magnetic field is applied. Following Durst and Lee, we also introduce impurity scattering potentials to the same node $`(V_1)`$, the adjacent node $`(V_2)`$, and the opposite node $`(V_3)`$. Thus the anisotropy can be parametrized by $`R_2=V_2/V_1`$ and $`R_3=V_3/V_1`$. If $`R_2=R_3=1`$, the impurity scattering is isotropic. Our aim here will not be to give the most general formulation but rather consider a simplified case which can nevertheless provide a preliminary understanding of the effects of the magnetic field on the vertex corrections to the conductivity. The most important modification in the formalism is to replace, for all relevant calculations, the Green’s function by its average over the vortex distribution. This replacement may limit the generality of our results but allows us to get a concrete numerical evaluation of the resulting vertex corrections. A central function in the calculations is $`F(z)`$ as in Ref.durst  where

$$F(z)=4\pi v_fv_g_0^{p_0}\frac{d^2p}{(2\pi )^2v_fv_g}\widehat{G}(p,z)$$
(27)
with $`z=i\omega \mathrm{\Sigma }_i\mathrm{\Sigma }_{vor}`$. Note that $`\mathrm{\Sigma }_{vor}`$ is the self energy due to vortices so that it includes both effects of the Doppler shift and Andreev scattering.

Let us consider the vertex corrections to the dc conductivity. In terms of $`F(z)`$ the dc conductivity can be written as

$$\frac{\sigma _{VC}}{\sigma _{00}}=\frac{1}{2}𝑑ϵ𝒫(ϵ)\text{Re}\left[\frac{I_2^{(0)}(ϵ)}{1A_2^{(0)}}\frac{I_1^{(0)}(ϵ)}{1A_1^{(0)}}\right],$$
(28)
which replaces Eq. (3.13) of DL. In the above Eq. (28),

$$I_1^{(0)}(ϵ)=\frac{F(z)}{z}|_{z=z_0}$$
(29)
and

$$I_2^{(0)}(ϵ)=\frac{F(z)F(z^{})}{zz^{}}|_{z=z_0}$$
(30)
with $`z_0=ϵ+i\gamma _t(0)`$ and

$$F(z)=2_0^{p_0}p𝑑p\frac{z}{p^2z^2}2z\mathrm{ln}\frac{ip_0}{z}.$$
(31)
The parameters $`A_1^{(0)}`$ and $`A_2^{(0)}`$ are due to the scattering anisotropy. They will be specified later but for isotropic scattering they vanish. In this instance, we obtain

$$\frac{\sigma }{\sigma _{00}}=\frac{1}{2}𝑑ϵ𝒫(ϵ)\text{Re}\left[I_2^{(0)}(ϵ)I_1^{(0)}(ϵ)\right],$$
(32)
which needs to reduce to the expression we obtained in the previous section where the vertex corrections were neglected. To see if we recover the bare bubble results we need to calculate $`I_1^{(0)}`$ and $`I_2^{(0)}`$;

$$I_1^{(0)}(ϵ)=2\mathrm{ln}\frac{ip_0}{z_0}2$$
(33)
and

$$I_2^{(0)}(ϵ)=\frac{2}{\gamma _t(0)}\text{Im}\left\{z_0\mathrm{ln}\frac{ip_0}{z_0}\right\}.$$
(34)
Now we obtain

$$I_2^{(0)}(ϵ)I_1^{(0)}(ϵ)=22\frac{ϵ}{\gamma _t(0)}\text{arg}\left(\frac{ip_0}{z_0}\right)2i\text{arg}\left(\frac{ip_0}{z_0}\right)$$
(35)
where

$$\text{arg}\left(\frac{ip_0}{z_0}\right)=\mathrm{arctan}\left(\frac{ϵ}{\gamma _t(0)}\right).$$
(36)
Thus the dc conductivity becomes

$$\frac{\sigma }{\sigma _{00}}=𝑑ϵ𝒫(ϵ)\left[1+\frac{ϵ}{\gamma _t(0)}\mathrm{arctan}\left(\frac{ϵ}{\gamma _t(0)}\right)\right],$$
(37)
which is what we had before at the bare bubble level (Eqs. (14) and (15)).

Now we consider the vertex corrections to the dc conductivity in the Born limit. In this case, following DL we obtain after the appropriate generalization $`A_1^{(0)}=\alpha _1^{(0)}I_1^{(0)}`$ and $`A_2^{(0)}=\alpha _2^{(0)}I_2^{(0)}`$ with $`\alpha _1^{(0)}=a_2^{(0)}`$, where $`I_i^{(0)}=𝑑ϵ𝒫(ϵ)I_i^{(0)}(ϵ)`$ $`(i=1,2)`$ and

$$\alpha _1^{(0)}=\frac{n_iV_1^2}{4\pi v_fv_g}(1R_3^2).$$
(38)
Note in this case,

$$\mathrm{ln}\frac{p_0}{\gamma (0)}=\frac{1}{\eta _B\left(1+2R_2^2+R_3^2\right)},$$
(39)
where $`\left(1+2R_2^2+R_3^2\right)4`$ for the isotropic scattering $`(R_2=R_3=1)`$ as we mentioned for Eq. (24) in the previous section. The expression for the dc conductivity, including the vertex corrections $`\sigma _{VC}`$, can be simplified and becomes

$$\frac{\sigma _{VC}}{\sigma _{00}}=\frac{1}{2}\left[\frac{I_2^{(0)}I_1^{(0)}}{\left(1\alpha _1^{(0)}I_1^{(0)}\right)\left(1\alpha _1^{(0)}I_2^{(0)}\right)}\right]$$
(40)
Since $`\frac{\sigma }{\sigma _{00}}=\frac{1}{2}\left[I_2^{(0)}I_1^{(0)}\right]`$, we finally obtain

$$\frac{\sigma _{VC}}{\sigma }=\frac{1}{\left(1\alpha _1^{(0)}I_1^{(0)}\right)\left(1\alpha _1^{(0)}I_2^{(0)}\right)}.$$
(41)
For the numerical calculations we choose $`R_2=0.9`$ and $`R_3=0.8`$. Since it is assumed that $`V_1`$ is small, we retain only terms of order $`V_1^2`$. In Fig. 5, we show numerical results with $`\eta _B=n_iV_1^2/2\pi v_fv_g=0.05`$. In a rigorous sense $`\eta _B0`$ since $`V_10`$ in the Born limit; however, this value is unrealistic for an actual sample. In the top frame of Fig. 5, we plot $`\sigma _{VC}/\sigma _{00}`$ as a function of $`E_H/\gamma _{00}`$ for $`b_\sigma =0`$ (solid curve) and $`b_\sigma =0.1`$ (dashed curve). At small values of $`E_H`$, the Andreev scattering does not have a large effect on $`\sigma _{VC}/\sigma _{00}`$. For large values of $`E_H`$, however, the difference can be much larger. The conductivity also rises significantly above its universal value. This rise is not to be assigned to the vertex corrections. In the bottom frame we plot $`\sigma _{VC}/\sigma `$, where $`\sigma `$ is the dc conductivity at the bare bubble level. We see now that in both cases, including $`(b_\sigma 0)`$ and ignoring $`(b_\sigma =0)`$ Andreev scattering, the application of a magnetic field decreases the effect of the vertex corrections although the decrease is not large in magnitude. Note that for $`H=0`$ one can get analytically $`\sigma _{VC}/\sigma =\left(1+2R_2^2+R_3^2\right)^2/\left(2R_2^2+2R_3^2\right)^2`$ as in Ref.durst  For $`R_2=0.9`$ and $`R_3=0.8`$, $`\sigma _{VC}/\sigma 1.26`$ for $`H=0`$. In our numerical calculation, $`\sigma _{VC}/\sigma 1.24`$ at $`H=0`$ is a little less than $`1.26`$ because, as we mentioned, $`\eta _B`$ is finite. However, when we reduce $`\eta _B`$ to values smaller than $`0.05`$, our numerical results approach this analytic value; for example, for $`\eta _B=0.01`$ we obtain $`\sigma _{VC}/\sigma 1.26`$.

A more interesting case is the unitary scattering limit, where the vertex corrections are much larger at zero field. The parameters $`A_1^{(0)}`$ and $`A_2^{(0)}`$ are now, $`A_1^{(0)}=\beta _1^{(0)}I_1^{(0)}`$ and $`A_2^{(0)}=\beta _2^{(0)}I_2^{(0)}`$ with $`\beta _2^{(0)}=|\beta _1^{(0)}|`$, where $`\beta _1^{(0)}=𝑑ϵ𝒫(ϵ)\beta _1^{(0)}(ϵ)`$. For $`R_2=0.9`$ and $`R_3=0.8`$, we obtain

$$\mathrm{ln}\frac{p_0}{\gamma (0)}=\frac{3n_i}{4}\frac{2\pi v_fv_g}{\gamma (0)^2}$$
(42)
and

$$\beta _1^{(0)}=\frac{n_i}{4}\frac{2\pi v_fv_g}{z_0^2\mathrm{ln}^2(ip_0/z_0)}$$
(43)
where $`z_0=ϵ+i\gamma _t(0)`$ as before. Our numerical results are given in Fig. 6. The format is the same as Fig. 5. The impurity parameter $`\eta _U=10`$ and $`b_\sigma =0,0.1`$. Referring to the bottom frame we see that the application of a magnetic field reduces the vertex corrections rapidly as the magnetic field increases up to a few times $`\gamma _{00}`$.

For completeness we have also considered the vertex corrections to the thermal conductivity of a $`d`$-wave superconductor in the vortex state. It has been shown that the vertex corrections are negligible at zero field.durst  In the presence of a magnetic field we obtain

$`{\displaystyle \frac{\kappa _{VC}}{\kappa _{00}}}`$ $`=`$ $`{\displaystyle \frac{1}{2}}\left[1+\left(v_g/v_f\right)^2\right]^1{\displaystyle 𝑑ϵ𝒫(ϵ)\text{Re}\left[\frac{I_2^{(3)}(ϵ)}{1A_2^{(3)}}\frac{I_1^{(3)}(ϵ)}{1A_1^{(3)}}\right]}`$ (44)
$`+`$ $`{\displaystyle \frac{1}{2}}\left[1+\left(v_f/v_g\right)^2\right]^1{\displaystyle 𝑑ϵ𝒫(ϵ)\text{Re}\left[\frac{I_2^{(1)}(ϵ)}{1A_2^{(1)}}\frac{I_1^{(1)}(ϵ)}{1A_1^{(1)}}\right]},`$
where

$$I_2^{(1)}(ϵ)=I_2^{(3)}(ϵ)=\frac{z^{}F(z)zF(z^{})}{(z+z^{})(zz^{})}|_{z=z_0}$$
(45)
and

$$I_1^{(1)}(ϵ)=I_1^{(3)}(ϵ)=\frac{1}{2}\left[\frac{F(z)}{z}\frac{F(z)}{z}\right]_{z=z_0}.$$
(46)
Later we will give $`A_1^{(1)}`$ and $`A_2^{(1)}`$ for the Born and unitary limit instead of their general expressions. For isotropic scattering, $`A_1^{(1)}`$ and $`A_2^{(1)}`$ vanish again and the thermal conductivity becomes

$$\frac{\kappa }{\kappa _{00}}=\frac{1}{2}𝑑ϵ𝒫(ϵ)\text{Re}\left[I_2^{(1)}(ϵ)I_1^{(1)}(ϵ)\right].$$
(47)
Since $`I_1^{(1)}(ϵ)=1`$ and

$$I_2^{(1)}(ϵ)=\left[\frac{ϵ}{\gamma _t(0)}+\frac{\gamma _t(0)}{ϵ}\right]\mathrm{arctan}\left(\frac{ϵ}{\gamma _t(0)}\right),$$
(48)
we reproduce the bare bubble result for the thermal conductivity.

In the Born limit, we obtain $`A_2^{(3)}=\alpha _1^{(0)}I_2^{(3)}`$, $`A_1^{(3)}=\alpha _1^{(0)}I_1^{(3)}`$, $`A_2^{(1)}=A_2^{(3)}`$, and $`A_1^{(1)}=A_1^{(3)}`$. Further simple analysis can show that $`1\pm \alpha _1^{(0)}I_2^{(3)}1`$ and $`1\pm \alpha _1^{(0)}I_1^{(3)}1`$ since $`\alpha _1^{(0)}1/\mathrm{ln}[p_0/\gamma (0)]`$ and $`ϵp_0`$ because of $`𝒫(ϵ)`$. In the unitary limit, we obtain $`A_2^{(3)}=A_2^{(1)}=\beta _2^{(0)}I_2^{(3)}`$ and $`A_1^{(3)}=A_1^{(1)}=\beta _1^{(0)}I_1^{(3)}`$. Since $`\beta _1^{(0)}0`$ as $`p_0\mathrm{}`$, $`1\beta _1^{(0)}I_1^{(3)}1`$ and $`1\beta _2^{(0)}I_2^{(3)}1`$. We conclude therefore that the vertex corrections to the thermal conductivity remain negligible even in the presence of a magnetic field; $`\kappa _{VC}\kappa `$. In Fig. 7 we plot the Lorenz number, $`L_{\mathrm{VC}}/L_{00}`$, including vertex corrections, vs. the normalized magnetic energy. We have used the results for the thermal conductivity without vertex corrections since they are small, as explained above. While vertex corrections become less important at high fields, it is clear form these results that a violation from the WF law remains at all fields.

## V conclusions

We have found that the Wiedemann-Franz law is violated in the mixed state of a $`d`$-wave superconductor at zero temperature at the bare bubble level. Recall that in this approximation there is no violation in the absence of a magnetic field.durst  The deviation from the universal value of the Lorenz number $`L_{00}`$ increases with increasing magnetic field. When Andreev scattering from vortices is neglected, the high field saturated value of the Lorenz number can be as low as $`L_{00}/2`$. With Andreev scattering, it can be even smaller. We have also found that application of a magnetic field affects the effective impurity scattering rate $`\gamma `$ at zero temperature. In the Born limit, $`\gamma `$ increases while in the unitary limit, it decreases as is expected. Physically, in both cases, $`\gamma `$ should tend toward its normal state value as the field approaches $`H_{c2}`$. In the superconducting state with zero field, the relevant scattering rate (as is well-known) is much smaller than its normal state value in the Born limit while the opposite holds in the unitary case.

We have also considered the vertex corrections arising from anisotropy in the impurity scattering. It has been shown that in the absence of a magnetic field the vertex corrections can be large for the zero frequency electrical conductivity at zero temperature while they are small for the thermal conductivity. We found that application of the magnetic field reduces the contribution of the vertex corrections to the electrical conductivity and they become unimportant. For the thermal conductivity, the corrections remain negligible as in the absence of a magnetic field.

###### Acknowledgements.

Work supported in part by the Natural Sciences and Engineering Research Council of Canada (NSERC), by ICORE (Alberta), and by the Canadian Institute for Advanced Research (CIAR).


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# The Lorentz and CPT violating effects on 𝐻⁰→𝑓⁺𝑓⁻(𝑍𝑍,𝑊⁺𝑊⁻) decays.

## 1 Introduction

The CP even Higgs boson ($`H^0`$) is essential in the existence of the standard model (SM) of electroweak interactions. Therefore, its possible detection in future collider experiments is one of the main goals of physicists to test the SM and to get strong information about the mechanism of the electroweak symmetry breaking, the Higgs mass and the top Higgs Yukawa coupling.

The light Higgs boson, $`m_{H^0}130GeV`$, mainly decays into $`b\overline{b}`$ pair . However its detection is difficult due to the QCD background and the $`t\overline{t}H^0`$ channel, where the Higgs boson decays to $`b\overline{b}`$, is one of the promising one . For a heavier Higgs boson $`m_{H^0}180GeV`$, the suitable production exists via gluon fusion and the leading decay mode is $`H^0WWl^+l^{}\nu _l\nu _l^{}`$ . In, it is stated that this decay mode gives three order times larger events compared to the mode $`H^0ZZ^{}l^+l^{}l^+l^{}`$.

Besides the quark or lepton flavor conserving decays of $`H^0`$, the flavor violating (FV) $`H^0`$ decays have been studied in series of works in the literature. $`H^0\tau \mu `$ decay is an example for lepton FV (LFV) decays and it has been studied in . In , a large branching ratio ($`BR`$), at the order of magnitude of $`0.10.01`$, has been estimated in the framework of the 2HDM. In , its $`BR`$ was obtained in the interval $`0.0010.01`$ for the Higgs mass range $`100160(GeV)`$, for the LFV parameter $`\lambda _{\mu \tau }=1`$. The observable CP violating asymmetries in the leptonic flavor changing $`H^0`$ decays with $`BR`$s of the order of $`10^610^5`$ has been examined in . The LFV $`H^0l_il_j`$ decay has been studied also in .

The present work is devoted to the Lorentz and CPT violating effects on the $`BR`$ and the ratio $`\frac{BR_{LorVio}}{BR_{SM}}`$, where $`BR_{LorVio}`$ ($`BR_{SM}`$) is the $`BR`$s coming from the Lorentz violating effects (the SM) for the decays $`H^0f^+f^{}`$ ($`f=`$ quarks and charged leptons) and $`H^0ZZ(W^+W^{})`$.

The Lorentz and CPT symmetry violations exist in the extended theories like the string theory , the non-commutative theories , which are more fundamental and exist at higher scales. In such scales, there are signals that the Lorentz and CPT symmetries are broken . However, the small violations of these symmetries can appear at the low energy level and in the SM of particle physics, which is the low energy limit of more fundamental theories, such tiny effects are switched on. In , the general Lorentz and CPT violating extension of the SM is obtained. The source of these new effects are the coefficients which can arise from the expectation values in the string theories or some coefficients in the noncommutative field theories , existing at the Planck scale . In addition to string theory and noncommutative geometry, space-time-varying scalar couplings can also lead to Lorentz-violating effects described by the SM extensions .

The general Lorentz and CPT violating effects have been studied in Quantum Electro Dynamics (QED) extensions , in Maxwell-Chern-Simons model , in the noncommutative space time , in Wess-Zumino model  and the theoretical overview of Lorentz and CPT violation has been done in . In , some of these coefficients has been restricted using the experiments and in  it was pointed that threshold analyzes of ultra- high-energy cosmic rays could also be used for Lorentz and CPT-violation searches.

There are also some phenomenological works done on the the Lorentz and CPT violating effects in the SM extension. In , the Lorentz and CPT violating effects on the $`BR`$ and the CP violating asymmetry $`A_{CP}`$ for the lepton flavor violating (LFV) interactions $`\mu e\gamma `$ and $`\tau \mu \gamma `$ has been analyzed in the model III version of the two Higgs doublet model (2HDM) and the relative behaviors of the new coefficients on these physical parameters have been studied. In  these effects on the $`BR`$ and on the possible CPT violating asymmetry $`(A_{CPT})`$ for the $`Zl^+l^{}`$ ($`l=e,\mu ,\tau `$) decay have been examined.

In this work, we predict the ratios $`\frac{BR_{LorVio}}{BR_{SM}}`$ for $`H^0f^+f^{}(ZZ,W^+W^{})`$ decays and we get the small numbers of the order of $`10^{33}(10^{16})`$ at most, since the natural suppression scale for Lorentz-CPT violating coefficients can be taken as the ratio of the light one, of the order of the electroweak scale, to the one of the order of the Planck mass . For the $`H^0f^+f^{}`$ decay this ratio is highly suppressed since the Lorentz violating effects enters into expressions as the corresponding coefficient square. We also study the relative magnitudes the $`BR`$s of the decays $`H^0ZZ`$ and $`H^0W^+W^{}`$ in the case that only the Lorentz violating effects are taken into account. We observe that the Lorentz violating effects are tiny and it is not possible to detect in the present experiments.

The paper is organized as follows: In Section 2, we present the theoretical expression for the decay width $`\mathrm{\Gamma }`$, for the $`H^0f^+f^{}`$ ($`f=`$ quarks and charged leptons) and $`H^0ZZ(W^+W^{})`$ decays, with the inclusion of the Lorentz and CPT violating effects. Section 3 is devoted to discussion and our conclusions.

## 2 The Lorentz and CPT violating effects on $`H^0f^+f^{}`$ and $`H^0ZZ(W^+W^{})`$ decays.

In this section we present the Lorentz and CPT violating effects on the $`BR`$ of the Higgs decays, $`H^0f^+f^{}`$ ($`f=`$ quarks and charged leptons) and $`H^0ZZ(W^+W^{})`$ in the SM extension. For these decays, the Lorentz and CPT violating effects enter into calculations at tree level similar to the main contribution coming from the SM. The tiny Lorentz-CPT violating effects are regulated by the new coefficients which have small numerical values and their natural suppression scale reaches to, at most, the ratio of the mass in the electroweak scale to the one in the Planck scale .

The lagrangian which is responsible for the $`H^0f^+f^{}`$ decay is the Yukawa lagrangian and, in the SM, it reads

$`_Y`$ $`=`$ $`\eta _{ij}^U\overline{Q}_{iL}\stackrel{~}{\varphi }U_{jR}+\eta _{ij}^D\overline{Q}_{iL}\varphi D_{jR}+\eta _{ij}^E\overline{l}_{iL}\varphi E_{jR}+h.c.,`$ (1)
where $`L`$ and $`R`$ denote chiral projections $`L(R)=1/2(1\gamma _5)`$ and $`\varphi `$ is the Higgs scalar doublet. Here $`\eta _{ij}^{U,D,E}`$, are the Yukawa matrices and U (D,E) denotes up quarks (down quarks, charged leptons). The additional part due to the Lorentz violating effects can be represented by the CPT-even lagrangian

$`_Y^{LorVio}`$ $`=`$ $`{\displaystyle \frac{1}{2}}\left(H_{ij}^{U,\mu \nu }\overline{Q}_{iL}\stackrel{~}{\varphi }\sigma _{\mu \nu }U_{jR}+H_{ij}^{D,\mu \nu }\overline{Q}_{iL}\varphi \sigma _{\mu \nu }D_{jR}+H_{ij}^{E,\mu \nu }\overline{l}_{iL}\varphi \sigma _{\mu \nu }E_{jR}\right)+h.c.,`$ (2)
where the coefficients $`H^{\mu \nu }`$ are dimensionless and antisymmetric.

Using the well known expression defined in the $`H^0`$ boson rest frame

$`d\mathrm{\Gamma }`$ $`=`$ $`{\displaystyle \frac{(2\pi )^4}{2m_{H^0}}}\delta ^{(4)}(p_{H^0}q_1q_2){\displaystyle \frac{d^3q_1}{(2\pi )^3\mathrm{\hspace{0.17em}2}E_1}}{\displaystyle \frac{d^3q_2}{(2\pi )^3\mathrm{\hspace{0.17em}2}E_2}}`$ (3)
$`\times `$ $`|M|^2(p_{H^0},q_1,q_2)`$
where $`p_{H^0}`$ ($`q_1,q_2`$) is the four momentum vector of $`H^0`$ boson (fermion, anti-fermion), and $`M`$ is the matrix element of the process $`H^0f^+f^{}`$, we get

$`\mathrm{\Gamma }_{SM}^{ff}`$ $`=`$ $`{\displaystyle \frac{G_F}{4\sqrt{2}\pi }}m_{H^0}^3x_f(14x_f)^{\frac{3}{2}}`$
$`\mathrm{\Gamma }_{LorVio}^{ff}`$ $`=`$ $`{\displaystyle \frac{3m_{H^0}}{8\pi }}x_f(14x_f)^{\frac{1}{2}}\left(|H|^2+|H^{}|^2\right).`$ (4)
Here the parameter $`x_f`$ is $`x_f=\frac{m_f^2}{m_{H^0}^2}`$ and $`|H^{()}|^2=H_{\mu \nu }^{()}H^{()\mu \nu }`$. Notice that the Lorentz violating effects enter into expressions quadratic in coefficient $`|H|`$ and therefore it is highly suppressed in the calculation of the decay width $`\mathrm{\Gamma }`$.

Now we will present the decay widths of the decays $`H^0ZZ`$ and $`H^0W^+W^{}`$ including the possible Lorentz-CPT violating effects in the SM extension.

The SM lagrangian which drives the $`H^0ZZ(W^+W^{})`$ decay is the so called kinetic term,

$`_K`$ $`=`$ $`(D_\mu \varphi )^{}D^\mu \varphi ,`$ (5)
where $`D_\mu `$ is the covariant derivative, $`D_\mu =_\mu +\frac{ig}{2}\tau .W_\mu +\frac{ig^{}}{2}YB_\mu `$, $`\tau `$ is the Pauli spin matrix, Y is the weak hypercharge, $`B_\mu `$ ($`W_\mu `$) is the $`U(1)_Y`$ ($`SU(2)_L`$ triplet) gauge field. The lagrangian responsible for the Lorentz violating effects to these decays can divided into CPT-odd and CPT-even parts :

$`_K^{CPTeven}`$ $`=`$ $`{\displaystyle \frac{1}{2}}k_{\varphi \varphi }^{\mu \nu }(D_\mu \varphi )^{}D_\nu \varphi +h.c{\displaystyle \frac{1}{2}}k_{\varphi B}^{\mu \nu }\varphi ^{}\varphi B_{\mu \nu }{\displaystyle \frac{1}{2}}k_{\varphi W}^{\mu \nu }\varphi ^{}W_{\mu \nu }\varphi ,`$
$`_K^{CPTodd}`$ $`=`$ $`ik_\varphi ^\mu \varphi ^{}D_\mu \varphi +h.c.`$ (6)
Here the coefficient $`k_{\varphi \varphi }`$ ($`k_{\varphi B},k_{\varphi W}`$) is dimensionless (have dimension of mass and real antisymmetric) and the CPT-odd coefficient $`k_\varphi `$ has dimensions of mass. $`B_{\mu \nu }`$ and $`W_{\mu \nu }`$ are the field tensors which are defined in terms of the gauge fields $`B_\mu `$ and $`W_\mu `$,

$`B_{\mu \nu }`$ $`=`$ $`_\mu B_\nu _\nu B_\mu ,`$
$`W_{\mu \nu }`$ $`=`$ $`_\mu W_\nu _\nu W_\mu +ig[W_\mu ,W_\nu ].`$ (7)
Finally the decay widths for the decays $`H^0ZZ`$ and $`H^0W^+W^{}`$ read

$`\mathrm{\Gamma }_{SM}^{ZZ}`$ $`=`$ $`{\displaystyle \frac{G_F}{16\sqrt{2}\pi }}m_{H^0}^3(14x_Z+12x_Z^2)(14x_Z)^{\frac{1}{2}}`$
$`\mathrm{\Gamma }_{SM}^{WW}`$ $`=`$ $`{\displaystyle \frac{G_F}{8\sqrt{2}\pi }}m_{H^0}^3(14x_W+12x_W^2)(14x_W)^{\frac{1}{2}}`$
$`\mathrm{\Gamma }_{LorVio}^{ZZ}`$ $`=`$ $`{\displaystyle \frac{G_F}{8\sqrt{2}\pi }}m_{H^0}^3(1x_Z+6x_Z^2)(14x_Z)^{\frac{1}{2}}|k_{\varphi \varphi }^{Sym}|`$
$`\mathrm{\Gamma }_{LorVio}^{WW}`$ $`=`$ $`{\displaystyle \frac{G_F}{4\sqrt{2}\pi }}m_{H^0}^3(1x_W+6x_W^2)(14x_W)^{\frac{1}{2}}|k_{\varphi \varphi }^{Sym}|,`$ (8)
where $`x_{Z(W)}=\frac{m_{Z(W)}^2}{m_{H^0}^2}`$. Here we use the parametrization

$`k_{\varphi \varphi }^{\mu \nu }`$ $`=`$ $`\delta ^{\mu \nu }|k_{\varphi \varphi }^{Sym}|+k_{\varphi \varphi }^{ASym\mu \nu }.`$ (9)
Notice that we take only the additional part of the decay width which is linear in the Lorentz violating coefficients. Eq. (8) shows that $`\mathrm{\Gamma }_{LorVio}^{ZZ}`$ and $`\mathrm{\Gamma }_{LorVio}^{WW}`$ depends on the CPT even $`k_{\varphi \varphi }^{Sym}`$ coefficient.

## 3 Discussion

Even if the SM is invariant under Lorentz and CPT transformations, the small violations of Lorentz and CPT symmetry, possibly coming from an underlying theory at the Planck scale, can arise in the extensions of the SM. In this section, we study the Lorentz and CPT violating effects on the ratios $`\frac{BR_{LorVio}}{BR_{SM}}`$ where $`BR_{LorVio}`$ ($`BR_{SM}`$) is the $`BR`$’s coming from the Lorentz violating effects (the SM) for the decays $`H^0f^+f^{}`$ ($`f=`$ quarks and charged leptons) and $`H^0ZZ(W^+W^{})`$. As a final work, we analyze the ratio $`R=\frac{BR_{ZZ}}{BR_{WW}}`$, where $`BR_{ZZ}(BR_{WW})`$ is the $`BR`$ for the decay $`H^0ZZ(WW)`$, to observe the relative magnitudes of $`BR`$s in the SM and in the SM extension including only the Lorentz violating effects.

Since the natural suppression scale for these coefficients can be taken as the ratio of the light one $`m_{f,W,Z}`$ to the one of the order of the Planck mass, the coefficients which carry the Lorentz and CPT violating effects are in the the range of $`10^{23}10^{17}`$ . Here the first (second) number represent the electron mass $`m_e`$ ($`m_{EW}250GeV`$) scale.

First we analyze the ratio $`R=\frac{BR_{LorVio}}{BR_{SM}}`$ for $`H^0f^+f^{}`$ ($`f=`$ quarks and charged leptons) decays. Since the Lorentz violating effects enters into expressions quadratic in coefficient $`|H|`$ (see eq. (4)), the ratio $`R`$ is at most at the order of the magnitude of $`10^{33}`$ for the range of the coefficient $`|H|`$, $`10^{20}|H|10^{17}`$ and for the fixed value of the Higgs mass $`m_{H^0}=100GeV`$. This is an extremely small number and there is no phenomenological interest.

Now, we start to study the same ratio for the decays $`H^0ZZ`$ and $`H^0W^+W^{}`$.

In Fig. 1, we present the magnitude of the coefficient $`|k_{\varphi \varphi }^{Sym}|`$ dependence of the ratio $`R=\frac{BR_{LorVio}}{BR_{SM}}`$ for the fixed value of the Higgs mass $`m_{H^0}=200GeV`$, for the decay $`H^0ZZ(WW)`$. Here solid (dashed) line represents the dependence of $`R`$ to the coefficient $`|k_{\varphi \varphi }^{Sym}|`$ for the $`ZZ(WW)`$ output. Here it is observed that this ratio is at most at the order of the magnitude of $`10^{16}`$ for the larger values of the coefficient $`|k_{\varphi \varphi }^{Sym}|10^{17}`$. This figure shows that the ratio $`R`$ for the $`ZZ`$ output is slightly larger compared to the one for the $`WW`$ output. The Lorentz violating effects strongly depends on the magnitude of the parameter $`|k_{\varphi \varphi }^{Sym}|`$ and in the expected region $`10^{20}|k_{\varphi \varphi }^{Sym}|10^{17}`$, they are too small to detect in the experiments.

Fig. 2, represents the Higgs mass $`m_{H^0}`$ dependence of the ratio $`R=\frac{BR_{LorVio}}{BR_{SM}}`$ for the fixed value of the Lorentz violating parameter $`|k_{\varphi \varphi }^{Sym}|=10^{20}`$, for the decay $`H^0ZZ(WW)`$. Here solid (dashed) line represents the dependence of $`R`$ to $`m_{H^0}`$ for the $`ZZ(WW)`$ output. This ratio decreases with the increasing values of $`m_{H^0}`$ and the ratio $`R`$ for the $`ZZ`$ output is slightly larger compared to the one for the $`WW`$ output, for different $`m_{H^0}`$.

Fig. 3 is devoted to the Higgs mass $`m_{H^0}`$ dependence of the ratio $`R=\frac{BR_{ZZ}}{BR_{WW}}`$ for the fixed value of the parameter $`|k_{\varphi \varphi }^{Sym}|=10^{20}`$. Here $`BR_{ZZ}(BR_{WW})`$ is the $`BR`$ for the decay $`H^0ZZ(WW)`$ and the solid (dashed) line represents the $`m_{H^0}`$ dependence of $`R`$ for the SM (the Lorentz Violating part). It is observed that the ratio $`R`$ has the value $`R0.4`$ for the SM case. This ratio larger in the case that only the Lorentz violating part is taken into account and it reaches the numerical value $`R0.6`$.

As a summary, we analyze the ratio $`R=\frac{BR_{LorVio}}{BR_{SM}}`$ for $`H^0f^+f^{}(ZZ,W^+W^{})`$ decays. This ratio is $`10^{33}`$ for $`f^+f^{}`$ output and it is comparably larger for $`W^+W^{}`$and $`ZZ`$ output, namely at the order of the magnitude of $`10^{16}`$, in the expected range of the Lorentz violating coefficient under consideration. The ratio $`R`$ decreases with the increasing values of $`m_{H^0}`$ and it is slightly larger for the $`ZZ`$ output compared to the $`WW`$ one. Furthermore, we calculated the ratio $`R=\frac{BR_{ZZ}}{BR_{WW}}`$ for the fixed value of the Lorentz violating parameter $`|k_{\varphi \varphi }^{Sym}|=10^{20}`$ and observe that it is of the order of $`0.6`$ (0.4) for the Lorentz violating (the SM) part.

This analysis shows that it is not possible to detect the Lorentz violating effects for the Higgs decays under consideration in the present experiments.

## 4 Acknowledgement

This work has been supported by the Turkish Academy of Sciences in the framework of the Young Scientist Award Program. (EOI-TUBA-GEBIP/2001-1-8)


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# Trapping in quantum chains

## 1 Introduction

The localization of energy by nonlinearity in classical lattices has been much studied in the last 20 years. The corresponding localized states, known as intrinsic localized modes or discrete breathers, have been the subject of intense theoretical and experimental investigation . Corresponding results on the quantum equivalent of discrete classical breathers are less numerous, c.f.  for some theoretical results and  for some experimental work. Studies of quantum modes on small lattices may be relevant to studies of quantum dots and quantum computing (c.f. ).

In this paper, we present some results related to quantum lattice problems, in particular in one dimensional lattices with a small number of quanta. We study a periodic lattice with $`f`$ sites containing bosons, described by the quantum discrete nonlinear Schrödinger equation (QDNLS), a quantum version of the discrete nonlinear Schrödinger equation (also know as the Boson Hubbard model). The DNLS equation describes a particularly simple model for a lattice of coupled anharmonic oscillators, and it has been used to describe the dynamics of a great variety of systems . The corresponding quantum Hamiltonian is given by

$$\widehat{H}=\underset{j=1}{\overset{f}{}}\frac{1}{2}\gamma _jb_j^{}b_j^{}b_jb_j+ϵ_jb_j^{}(b_{j1}+b_{j+1}),$$
(1)
where $`b_j^{}`$ and $`b_j`$ are standard bosonic operators, $`\gamma _j/ϵ_j`$ is the ratio of anharmonicity to nearest neighbor hopping energy, and the chain is subject to periodic boundary conditions with period $`f`$. Initially we consider the case where the chain is translationally invariant, i.e. $`\gamma _j=\gamma `$ and $`ϵ_j=ϵ`$ are independent of $`j`$. In general we take $`ϵ=1`$.

The Hamiltonian (1) has an important conserved quantity, the number $`N=_{j=1}^fb_j^{}b_j`$, which enables the total Hamiltonian to be block-diagonalised and greatly simplifies the analysis. In this letter we restrict ourselves to the simplest nontrivial case $`N=2`$, though many of the results are valid for larger values on $`N`$. The $`N=2`$ bound states corresponds to bound two-vibron states, as observed experimentally in several systems .

In QDNLS case, we use a number state basis, $`|\psi _n=[n_1,n_2,\mathrm{},n_f]`$, where $`n_i`$ represents the number of quanta at site $`i`$ ($`N=n_i`$). A general wave function is $`|\mathrm{\Psi }_n=_nc_n|\psi _n`$.

In homogeneous quantum lattices with periodic boundary conditions, it is possible to block–diagonalize the Hamiltonian operator using eigenfunctions of the translation operator with fixed value of the momentum $`k`$ .

As shown in Fig. 1, if the anharmonicity parameter is high enough, there exists an isolated eigenvalue for each $`k`$ which corresponds to a localized eigenfunction. By this we mean there is a high probability of finding the two quanta on the same site, but due to the translational invariance of the system, an equal probability of finding these two quanta at any site of the system. In these cases, some analytical expressions can be obtained in some asymptotic limits (solutions of this problem go back to the 30’s, for recent discussions see ).

In particular, working at $`k=0`$ for simplicity, the ground state unnormalized eigenfunction is

$$|\mathrm{\Psi }=[20\mathrm{}0]+[020\mathrm{}0]+\mathrm{}+[0\mathrm{}02]+O(\gamma ^1),$$

i.e. on a lattice of length $`f`$, the unnormalized coefficients $`c_i`$ of the first $`f`$ terms are equal to unity and the rest are $`O(\gamma ^1)`$. In the other extreme of complete spatial localization, one of these $`c_i`$ would be unity and the rest zero. In this letter we consider how these components change as the translational invariance of the lattice is broken in various ways.

One simple way that translational invariance can be broken is by considering a finite chain with no-flux boundary conditions. The Hamiltonian operator now cannot be block-diagonalized using eigenvectors of the translation operator. In this case, the computational effort increases, but it is still possible to calculate the all the eigenvalues and eigenvectors of the Hamiltonian operator, if $`f`$ and $`N`$ are small enough, by using algebraic manipulation methods and numerical eigenvalue solvers.

The existence of local inhomogeneities or impurities in a system can affect the nonlinear localized modes considerably. Also, in systems with both nonlinearity and impurities, it is important to understand the interplay between these two sources of localization. For these cases we break translational invariance by making one or more of the $`\gamma _j`$ or the $`ϵ_j`$ depend on $`j`$. This may occur because of localized impurities, or because the chain geometry becomes non-uniform. Two examples of non-uniform geometries are shown in Fig. 2.

Fig. 2a shows a circular chain twisted into a figure-of-eight, so that two sites on the chain, which are distant measured along the length of the chain, become spatially close. This toy model for a globular protein was studied in , where it was shown that moving breathers described by the classical DNLS equation could become trapped at the cross-over point. In the quantum case such a geometry can be modeled by adding a term such as

$$\alpha _{\mathrm{},m}(b_{\mathrm{}}^{}b_m+b_m^{}b_{\mathrm{}}),$$
(2)
to the Hamiltonian, where $`\mathrm{}`$ and $`m`$ are the two sites brought close together by the twist, and $`\alpha _{\mathrm{},m}`$ is the separation distance relative to the unit length of the unperturbed chain. This can be considered as a special case of a chain with long-range coupling. See also  for a more realistic protein simulation, and  for other discussions on the effects of chain geometry on moving breathers.

The bent chain in Fig. 2b shows another possible geometry which has been studied recently in the classical DNLS case. In this case we have an abrupt bend which is simulated by adding an additional term as in (2) but where $`m=m_01,\mathrm{}=m_0+1`$, where $`m_0`$ is the vertex of the bend. By varying the values of $`\alpha _{\mathrm{},m}=\alpha `$, all angles between 0 and $`\pi `$ can be simulated approximately. The influence of this geometry has been analyzed in the DNLS context in , and in nonlinear Klein–Gordon systems in . This geometry is of interest in nonlinear photonic crystals waveguides and circuits .

Localization due to random variation of the lattice parameters has long been studied in the harmonic model since the pioneering work of Anderson . Our interest is to see what new localization effects the anharmonic terms bring to the model, and to what extent the anharmonic effects enhance the Anderson-like localization effect when this is present in the harmonic model ($`\gamma _i=0`$). See also the discussions in .

Most of our findings are not specific to the QDNLS model, for example we have repeated our calculations using the attractive fermionic Hubbard model with two particles of opposite spins. Details will be given elsewhere. Although all the models we consider have a conserved number, in general they are not quantum integrable.

We now consider the effects introduced above in more detail.

## 2 Localization in an straight chain with impurities

In this version of our model, in order to explore the interplay between the localization induced by the nonlinearity and the influence of a impurity in these localized states, we introduce a local inhomogeneity in the anharmonic parameter. To isolate the effect of the impurity of other effects related to the finite size of the chain, we retain the periodic boundary conditions. The anharmonicity parameter is $`\gamma _{\mathrm{}}=\gamma _{\text{im}}`$, and $`\gamma _j=\gamma `$ for $`j\mathrm{}`$.

In the homogeneous system ($`\gamma _{\text{im}}=\gamma `$), with $`\gamma `$ large enough, as discussed above, the ground state is a localized in the sense that there exist a high probability to find the two quanta on the same site, but with equal probability at any site of the chain. For the chain with a point impurity, we plot in Fig. 3 the coefficients of some of the components of the ground state wave function for various values of $`\gamma _{\text{im}}`$.

The left hand figure shows the coefficients of the $`[20\mathrm{}],[020\mathrm{}],\mathrm{}`$ components. As $`\gamma _{\text{im}}`$ increases, these coefficients start from an initial spatially uniform distribution, but then localize around the site of the impurity, in this case at $`\mathrm{}=10`$. At the largest value of $`\gamma _{\text{im}}`$ shown, over 60% of the wave function is in the state $`[0\mathrm{}020\mathrm{}]`$, with the two bosons at site 10.

The right hand figure shows the corresponding coefficients of the $`[110\mathrm{}],[0110\mathrm{}],\mathrm{}`$ components. Again some localization is found as $`\gamma _{\text{im}}`$ increases, but this effect is much weaker for these components. Other components are even smaller.

In Fig. 4, we plot the size of the first three components of the type $`[2],[11],[101]`$ respectively, centred around site 10, as a function of $`\gamma _{\text{im}}\gamma `$. The localization increases very rapidly with the magnitude of the impurity.

Note that there is no Anderson-like effect in this case as the harmonic terms are homogeneous.

## 3 The twisted chain

For the twisted chain as shown in Fig. 2a, the only extra parameter is $`\alpha _{m,\mathrm{}}`$, the strength of the long range coupling between the two spatially adjacent sites $`m`$ and $`\mathrm{}`$. As an example we consider the case $`\alpha _{m,\mathrm{}}=1,f=19,m=5`$, and $`\mathrm{}=15`$. Fig. 5 shows two sets of components of the ground state wave function, plotted as a function of $`\gamma `$.

The components here are the same as those plotted in Fig. 3, with a crossover point at $`m=5,\mathrm{}=15`$. A breather localized at the crossover point will show an enhanced coefficient corresponding to localization at the two points of the chain which come together. With $`\gamma =0`$, we see some small localization effect at sites $`m`$ and $`\mathrm{}`$ for the $`[2]`$ coefficients at the crossover points, corresponding to a harmonic Anderson-like effect. However for nonzero $`\gamma `$ we see that this effect is strongly enhanced. The coefficient of the $`[11]`$ component show a weaker localization as before. Similar results are obtained for other values of $`\alpha _{m,\mathrm{}}`$, with the strength of the localization depending on the size of $`\alpha _{m,\mathrm{}}`$. These trapped quantum states simulate the trapping of the classical mobile breather studied in .

## 4 The Bent Chain

For the bent QDNLS chain Fig. 2, we follow the classical DNLS treatment . We consider the Hamiltonian (1) on a finite lattice with the additional term (2). The parameter $`\alpha `$ is related to the wedge angle $`\theta `$ through $`\alpha =\frac{1}{2}(1\mathrm{cos}\theta )^1`$, and we take the site of the vertex to be $`m_0=\frac{1}{2}(f+1)`$.

Fig. 6 shows the coefficients of the $`[2],[11],[101]`$ components of the wave function for various values of $`\theta `$.

Fig. 7 shows some components of the ground state wave function corresponding to the neighbors of the vertex, for both $`\gamma =0`$ and $`\gamma =4`$. If the angle $`\theta `$ is close to $`\pi `$, the behavior is similar to the straight chain. The ground state is weakly localized around the center (vertex) of the chain. As $`\theta `$ decreases, the localization around the vertex increases, and when this angle is small enough, the largest components of the wave function in the ground state consists of states localized around the vertex and the two connected neighboring sites. In the limit $`\theta 0`$, the lattice becomes a T-junction, a model of interest in its own right. It is interesting that the localization in the anharmonic model exhibits a maximum at $`\theta 0.5`$, whereas in the harmonic case the maximum is at $`\theta =0`$. Also the enhancement due to the anharmonic terms goes to zero as $`\theta 0`$.

In this paper, we have considered only a long–range interaction between the two vertices of the chain. We have also studied more realistic models with long–range interaction between all neighbors in the chain. Qualitatively the same localization phenomena is observed: a full description will be given elsewhere.

## Acknowledgements

The authors are grateful for partial support under the LOCNET EU network HPRN-CT-1999-00163. F. Palmero thanks Heriot-Watt University for hospitality, and the Secretaría de Estado de Educación y Universidades (Spain) for financial support.


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# Computer Modeling of Electronic Properties of Scroll-like V2O5-based Nanotubes

## Abstract

Atomic models of quasi-one-dimensional (1D) vanadium oxide nanostructures - nanotubes of various morphology (cylinder or scroll-like) formed by rolling (010) single layers of V2O5 are constructed and their electronic properties are studied using the tight-binding band theory. Compared to the cylindrical zigzag (n,0) and armchair (n,n)-like nanotubes, which are uniformly semi-conducting with the bang gap of about 2.5-2.7 eV, the band gap of the scroll-like tubes trends significantly to vanish (up to about 0.1 eV) depending on the atomic configurations of the tubes and inter-wall distances.

Nanostructured transition metal oxides present a unique class of new materials with interesting electronic, chemical, and catalytic properties. Recent advances in synthesis provide appropriative methods for preparing vanadium oxide nanotubes (NT) (review 1 ). For instance, hollow V2O5 nanotubes have been produced using carbon NTs as templates 2 . A wide family of vanadium oxide (VOx) nanotubes has been discovered recently also as the main product of a sol-gel reaction that is followed by hydrothermal treatment 3 ; 4 .

VOx NTs have attracted wide-spread attention due to their potential application in catalysis 2 , as nanoscale materials for lithium batteries 5 ; 6  etc. Current studies have been focused on the development of low-cost methods for fabricating VOx nanotubular materials 7 ; 8 , and also on investigation of their properties. Recently, Ivanovskaya et al 9  reported the first theoretical study of the electronic structure of cylindrical single-walled vanadium pentoxide-based NTs. It was established that both zigzag\- and armchair-like tubes are semiconducting. Zigzag nanotubes were found to be more stable. V-O covalent bonds are the strongest interactions, whereas V-V bonds are much weaker.

However most of the VOx NTs synthesized by template-directed routes are multi-walled, the layer structure inside the tube walls is frequently disordered, and several types of defects appear. Moreover, as has been established by transmission electron microscopy (TEM) cross-sectional images, the bent VOx layers inside the tube walls are preferentially scrolls rather than concentric cylinders, and the wall structure of the tubes contains organic molecules (amine, diamine etc.) as structure-directing templates 10 ; 11 ; 12 . Organic template molecules are embedded between VOx layers, and the inter-layer distances are proportional to the length of the molecules. In particular, a unique type of VOx tubes with alternating inter-layer distances is prepared by a template-assisted route 12 .

In the current paper, we performed atomic simulation of the scroll-like morphology of nanotubes constructed from the V2O5 (010) single plane. Their electronic band properties were calculated and compared with cylindrical tubes in armchair\- and zigzag-like forms.

Atomic models. We have considered the following structures as models. The orthorhombic crystal V2O5 (space group Pmmn) is built up by stacking 2D-like layers along (010) and is composed by distorted VO5 pyramids. There are three structurally non-equivalent types of oxygen centers in V2O5: single coordinated vanadyl oxygen O(1), double coordinated O(2), and bridging oxygen O(3) triply coordinated to three vanadium atoms 13 , see Fig. 1. The structure of the (010) single-layer slab is formed by VO5 units sharing edges and corners. We have analyzed the electronic properties of the following 1D nanostructures, which can be constructed from the mentioned above (010) slab: (I) planar atomic strips; (II) cylindrical and (III) scroll-like NTs. The resulting NTs may be described as ”fifty-wall”(Oin-Vin-Oc-Vout-Oout) tubular structures. Here the ”outer” and ”inner” single-atomic walls (Oout, Oin) are composed by vanadyl oxygen atoms, and the ”central” wall (Oc) is formed by O(2), O(3) atoms. For the cylindrical vanadium pentoxide tubes, three groups of structures can be constructed: non-chiral armchair (n,n), zigzag (n,0)-, and chiral (n,m)-like nanotubes (for detail see 9 ). Our calculations were performed (using 365 atomic supercells) for (26,0) and (26,26) NTs with inner diameters (Din) 2.96 and 8.71 nm, respectively, comparable to those observed experimentally (about 5-50 nm 13 ).

Models of V2O5 tubes with scroll-like morphology were constructed based on the aforementioned cylindrical (26,0), (26,26) NTs, which were ”cut” along the tubular axis and rolled up in scrolls. The calculations were performed for infinite-long scrolls with two different inter-wall distances (minimal Lmin = 0.45 and maximal Lmax = 1.50 nm) chosen so that they are close to the inter-layer interval in the bulk V2O5 (0.437 nm 14 ) and experimental inter-wall distances of VOx tubes obtained with monoamine as a template (1.5-1.7 nm 3 ), respectively. The cross-sectional structure of the considered tube models is presented in Fig 1.

The tight binding band structure method within the extended Huckel theory (EHT) approximation 15  was employed to establish the densities of states (DOS), Fermi energies (EF), and total band energies of the nanotubes (Etot). The results obtained are given in Table 1 and in Figs. 2, 3.

Cylindrical V2O5 nanotubes. The calculated DOS of the cylindrical (26,0) and (26,26) V2O5 NTs (see Figs. 2, 3) are similar to all other (n,0) and (n,n)-like vanadium pentoxide tubes (6$`<`$n$`<`$13), respectively, obtained earlier 9 . For example, for the armchair-like (26,26) tube the lowermost quasi-core band (not shown in Fig. 2) consists mainly of O2s states. The valence hybrid V3d-O2p band is fully occupied, and the DOS has three main peaks (A, B, and C, Fig. 2) corresponding to the distribution of electronic states of structurally non-equivalent atoms in the bulk V2O5, see 16 . The most intensive peak B below EF is formed by 2p states of vanadyl ions O(1), whereas 2p states of other oxygen atoms O(2,3) contribute to the whole valence band with maxima near its edges (peaks A, C). According to our estimates, the band gap (BG) of the (26,26) tube is about 2.7 eV. The lower part of the conduction band (peak D) is made up predominantly of V3d states.

The differences in (26,26) and (26,0)-like NTs electronic spectra are connected with the DOS shape of the occupied V3d-O2p band and the lower energy part of the conduction band. From Fig. 3 it is seen that for the zigzag-like (26,0)NT the DOS shape is more close to that of the V2O5 (010) monolayer, in particular, it does not contain the lower unoccupied separate band (peak D, Fig.2). On the whole, it may be concluded that all cylindrical tubes retain the semiconducting properties (Table 1), and their electronic spectrum roughly resembles that of the V2O5 planar strips considered as ”precursors”. The electronic properties of scroll-like tubes differ essentially.

Scroll-like V2O5 nanotubes. Fig. 2 displays the DOS of scroll-like nanotubes (SL-NT) constructed on the basis of the armchair-like (26,26) NT. The DOS of the SL-NT are seen to have the following features: (I) new states are formed in the BG region between the fully occupied valence V3d-O2p band and the unoccupied V3d-like conduction band; (II) the occupation of these states leads to an increase in EF; (III) the lower unoccupied t2g-like band (separate peak D, Fig. 2) is shifted upward the energy scale and merges with the lower edge of the conduction band; and (IV) the DOS shape of the valence band changes appreciably. The above effects are due both to the appearance of new non-bonding states in the spectrum of SL-NTs (”dangling” bonds of V, O atoms located near the inner and outer side of ”sections lines” of the tubes) and partial restructuring of the energy bands of SL-NTs resulting from different radii of curvature of separate tube walls and inter-wall interactions. The latter factor most distinctly affects the DOS of the SL-NT having the minimum inter-wall distance (Lmin = 0.45 nm) and the minimum diameter of the ”inner” scroll, Figs. 2, 3.

As was shown in the calculation, the BG of the scrolls are much smaller than those for cylindrical tubes of the corresponding atomic dimensions and may vary considerably up to about 0.1 eV (Table 1) depending on their structure. Etot values listed in Table 1 make it possible to perform semi-empirical estimations of relative stability of 1D nanostructures calculated using supercells of similar atomic dimensions (365 atoms per cell). So, for the family of nanostructures related to the (26,0) tube, the cylindrical tubular form is more stable. This can be qualitatively explained by the absence of ”dangling” bonds of V, O atoms. On the contrary, infinite-long scrolls are more stable than the armchair-like (26,26) tube. It is worth noting that according to our estimations for the various infinite-long 1D nanostructures with the same size of cells are shown, that (26,26)-like scrolls are more stable, see Table 1. Therefore it may be stated that scroll-like V2O5 nanostructures are generally more stable than ”ideal” cylindrical tubes, in accordance with recent experimental data. It is necessary to mention that we considered ideal ”pure” V2O5-based nanosructures. Certainly, the correct description of energetic conditions of primary formation experimentally observed VOx scrolls schould take into account the ”stabilizing” role of organic molecules as templates.

In summary, atomic models of scroll-like V2O5 NTs have been constructed and their electronic properties have been investigated using the tight-binding band approach. We show that their electronic spectrum features (including the BG) depend on the scroll geometry and differ essentially from zigzag\- and armchair-like cylindrical nanotubes. Semi-empirical estimations of Etot suggest that infinite-long scrolls should be more stable in comparison with ideal cylindrical nanostructures.

Future computer simulations of VOx NTs should be aimed at elaborating adequate theoretical models of actually produced VOx nanotubular composites containing various organic template molecules, and also at studying the effect of different tube wall defects on the electronic properties of these materials.

Acknowledgment

This work was supported by the Russian Foundation for Leading Scientific Schools, grant HIII 829.2003.3