# Self-consistent calculation of the autolocalization barrier for quasiparticles in anisotropic crystal.

## Abstract

The energy of the electron wave packet interacting with lattice distortion, is considered in anisotropic crystal. Anisotropy of the electron and phonon spectra as well as of the electron-phonon interaction are taken into account. The height of the barrier between free and self-trapped states is calculated in dependence on the anisotropy parameters. The calculation is done numerically, using continual aproximation. The analytical solution is obtained for some cases of quasi-two and quasi-one-dimensional spectra.   
Key words: anisotropy; polarons; barrier.

There is a general agreement that in systems with distortion-type electron-phonon coupling, an electron (hole, exciton) forms the self-trapped (polaronic-type) state. Usually, this state is separated from the free one by an autolocalization barrier (AB , see ). The theory of the AB has been developed for isotropic systems . During the last years polarons in anisotropic systems , especially in superconducting materials , are widely discussed. Therefore it is of interest to consider how the lattice anisotropy influences the AB . Briefly this problem was considered in , where the one- and two- dimensional limits were studied. The phonon spectrum and electron-phonon coupling have been taken to be isotropic. It was shown, that within these limits the height of the barrier $`E(m_1m_2m_3)^1`$, i.e barrier vanishes in one- and two-dimensional cases. However, in three-dimensional crystals with finite anisotropy the barrier has not been studied.

In this paper, we apply the adiabatic theory of AB, developed in , to anisotropic crystals. To make the problem easier we consider the crystal with symmetry not lower than romboedrical (i.e. with diagonal tensors of effective mass and elastic constant). To simplify the operator of the electron-phonon interaction we suppose the localization to be connected with the displacement of the particles along only one direction (signed $`z`$), that corresponds to the direction of the lowest dispersion of electron zone. This approximation is justified by the fact that in the wide zone limit considered here, the influence of the electron-phonon interaction on the energy of the electron is inverse proportional to the width of the zone. Besides, we suppose that the energy of the AB essentially exceeds the average energy of acoustical phonons and the radius of the barrier state is much larger than the lattice constant. These assumptions allow us to use the adiabatic approximation and to solve the problem in the continual limit.

The energy functional reads : $`=_e+_p+V`$

where

$`_e={\displaystyle d^3rC(r)[J_1\frac{\delta ^2}{\delta x^2}+J_2\frac{\delta ^2}{\delta y^2}+J_3\frac{\delta ^2}{\delta z^2}]C(r)},`$

$$_p=d^3r[\beta _1\left(\frac{\delta u(r)}{\delta x}\right)^2+\beta _2\left(\frac{\delta u(r)}{\delta y}\right)^2+\beta _3\left(\frac{\delta u(r)}{\delta z}\right)^2],$$
(1)   
$`V={\displaystyle d^3r[\lambda \frac{\delta u(r)}{\delta z}C^2(r)]}.`$

Here $`C(r)`$ denotes the wave function, and $`_e`$ \- the cinetic energy of the electron, $`_p`$ is the lattice elastic energy, $`V`$ \- the energy of the electron-phonon coupling , and $`u(r)`$ labels the component of the atomic displacement. In this model exists a self-consistent state that corresponds to the barrier and that is the saddle point of the energy functional . To determine this point we vary the energy functional initially with respect to $`u(r)`$. Then we choose the wave function $`C(r)`$ in exponential form

$$C(r)=\left(\frac{8}{\pi ^3}\right)^{1/4}(R_1R_2R_3)^{1/2}\mathrm{exp}\{\frac{x^2}{R_1^2}\frac{y^2}{R_2^2}\frac{z^2}{R_3^2}\},$$
(2)   
and consider $`R(i)`$ as variational parameters, corresponding to the radius of the electron state. As a result we get for the energy functional

$$=\underset{i=1}{\overset{3}{}}\frac{J_i}{R_i^2}\frac{\lambda ^2}{4}\pi f(R_1,R_2,R_3),$$
(3)   
where

$$f(R_1,R_2,R_3)=_0^{\mathrm{}}𝑑tt^2[(\beta _1+R_1^2t^2)(\beta _2+R_2^2t^2)(\beta _3+R_3^2t^2)^3]^{1/2}.$$
(4)   
For reducing the number of free parameters we simplify the problem: we restrict ourselves to a system that is isotropic in the $`(x,y)`$ plane, i.e. we suppose that $`R_1=R_2=R;J_1=J_2=J;\beta _1=\beta _2=\beta .`$ Parameters $`\beta `$ correspond to the elastic constants : $`\beta =\lambda _{zxzx}`$ ; $`\beta _3=\lambda _{zzzz}`$ . In the isotropic systems $`\lambda _{zzzz}\lambda _{zzxx}2\lambda _{zxzx}=0`$. In the approximation of central forces $`\lambda _{zxzx}=\lambda _{zzxx}`$, and the elastic isotropy condition takes the form $`\beta _3=3\beta `$. Evidently the condition of spatial isotropy for the electron spectrum is $`J_3=3J`$ . It is convenient to characterize the violation of spatial isotropy by the dimensionless parameters $`\gamma =J/J_3,\alpha =3\beta /\beta _3.`$

Then

$$=J_3[\frac{2\gamma }{R^2}+\frac{1}{R_3^2}\frac{\lambda ^2\pi }{4J_3\beta _3}𝑑x\frac{x^2}{\left(\frac{\alpha }{3}\frac{R_3^2}{R^2}+x^2\right)(1+x^2)^{3/2}}].$$
(5)   
Let us turn to the new variational parameters $`d`$ and $`\theta `$, introduced according to: $`R^2=d\mathrm{sin}\theta ,R_3^2=d\mathrm{cos}\theta `$. After variation with repect to $`d`$ the energy functional takes the form:

$$=\frac{64}{27}J^3\beta ^2\lambda ^4ctg\theta \frac{(2\gamma +tg\theta )^3}{[𝑑x\frac{x^2}{(\alpha ctg\theta +x^2)(1+x^2)^{3/2}}]^2}.$$
(6)   
Now the problem is reduced to the minimization of the energy with respect to one single parameter $`\theta `$ \- this minimal value $`E`$ is the height of the barrier. We perform this minimization numerically.

From (6) one can see that, besides $`\alpha `$ and $`\gamma `$ , the result depends also on $`J,\beta `$ and $`\lambda `$. Our goal is to elucidate how the anisotropy parameters influence the height of the barrier. For this purpose we shall look for the ratio $`E/E_0`$ of the heights in anisotropic and isotropic cases $`E/E_0`$. For the scale parameters it is convenient to choose $`J^{is}=J_3^{is}=(2J+J_3)/3,`$ $`\beta ^{is}=\beta _3^{is}=(2\beta +\beta _3)/3,`$ $`\lambda _{is}=\lambda .`$ Then the ratio $`E/E_0`$ depends only on the anisotropy parameters $`\alpha `$ and $`\gamma `$ . Similarly we introduce the ratios $`R/R_0`$ and $`R_3/R_0`$. The results of numerical calculations of the ratios $`E/E_0`$ as functions of the anisotropy parameters are presented in Figs 1-2. One can see that the maximal height of AB corresponds to $`\gamma 1`$ and $`\alpha 0.1`$. In the case of the quasi-one-dimensional ($`\gamma <<1`$) electron spectrum barrier vanishes slower than in the quasi-two-dimensional limit ($`\gamma >>1`$) . The transition to the one-dimensional phonon spectrum ($`\alpha <<1`$) only weakly affects the height of the barrier, and for large $`\gamma `$ doesn’t affect the barrier at all.

We note that for the parameters of anisotropy, being used in our numerical calculations, the ratios $`R/R_0`$ and $`R_3/R_0`$ are of the order of one or larger. Therefore the continual approximation yields a correct description of the AB in anisotropic crystals if it is applicable in corresponding isotropic crystals. For $`\alpha >>\gamma `$ and $`\gamma 0`$ the ratio $`R/R_00`$ , i.e. in this limit we cannot use the continual approximation. Besides, in anisotropic cases, i.e. when AB vanishes, then either one or both radii go to infinity.

In the limiting cases of large and small values of the ratio $`\alpha /\gamma `$ one can obtain analytic solutions. Denoting $`\alpha R_3^2/3R^2`$ as $`u`$, the integral in (5) as $`f(u)`$ and using formula 3.197.1 from  one obtains

$$f(u)=𝑑x\frac{x^2}{(u+x^2)(1+x^2)^{3/2}}=1\frac{2}{3}F(1,\frac{1}{2};\frac{5}{2};1u^1),$$
(7)   
where $`F`$ is the hypergeometric function.

Let us consider first the case $`\alpha <<\gamma `$ and assume that $`u<<1`$. Transforming (7) according to 9.132.1 from , neglecting the second order terms in $`u^{1/2}`$ and variating with respect to $`R`$ and $`R_3`$, we obtain

$`{\displaystyle \frac{E}{E_0}}{\displaystyle \frac{\gamma ^2}{(6\alpha +1)^2(2\gamma +1)^3}}\left(1+4\sqrt{{\displaystyle \frac{\alpha }{2\gamma }}}\right),`$

$$\frac{R}{R_0}\frac{(6\alpha +1)(2\gamma +1)}{\gamma ^{1/2}}\left(1\frac{3}{2}\sqrt{\frac{\alpha }{2\gamma }}\right),$$
(8)   
$`{\displaystyle \frac{R_3}{R_0}}{\displaystyle \frac{(6\alpha +1)(2\gamma +1)}{\gamma }}\left(13\sqrt{{\displaystyle \frac{\alpha }{2\gamma }}}\right).`$

From (8) one can see, that $`u\alpha /\gamma `$ . The condition $`u<<1`$ is fulfilled, so the corresponding assumption is justified.

Now let us consider the case $`\alpha >>\gamma `$. Here we assume that $`u>>1`$. Using the properties of hypergeometric function we rewrite (7) as

$$f(u)=\frac{1}{3}F(1,1;\frac{5}{2};1u)$$
(9)   
Neglecting the second order terms in $`1/u`$ and variating with respect to $`R`$ and $`R_3`$ we get

$`{\displaystyle \frac{E}{E_0}}{\displaystyle \frac{\alpha ^2}{(6\alpha +1)^2(2\gamma +1)^3}}\left(\mathrm{ln}{\displaystyle \frac{\alpha }{\gamma }}\right)^2,`$

$$\frac{R}{R_0}(2\gamma +1)\gamma ^{1/2}\left(\mathrm{ln}\frac{\alpha }{\gamma }\right)^{3/2},$$
(10)   
$`{\displaystyle \frac{R_3}{R_0}}(2\gamma +1)\mathrm{ln}{\displaystyle \frac{\alpha }{\gamma }}.`$

One can see from (10) , that the condition $`u>>1`$ is fulfilled. In the case of the quasi-two-dimensional phonon spectrum $`(\alpha >>1)`$, $`E/E_0`$ goes to zero as $`(\mathrm{ln}\alpha )^2`$, and $`R/R_0`$ and $`R_3/R_0`$ goes to infinity correspondingly as $`(\mathrm{ln}\alpha )^{3/2}`$ and $`\mathrm{ln}\alpha `$ . The transition to the quasi-one-dimensional phonon spectrum $`(\alpha <<1)`$ slightly influences the height of the AB. If the electron spectrum is quasi-two-dimensional $`(\gamma >>1)`$, then $`E/E_0`$ goes to zero as $`1/\gamma `$, and $`R/R_0`$ goes to infinity as $`\gamma ^{1/2}`$ . This means, that the effect of anisotropy of the electronic spectrum to the AB is much stronger, than of the anisotropy of the phonon spectrum.

Note that within the framework of this model, the consideration of the limit, which correponds to the one-dimensional electron spectrum $`(\gamma <<1)`$ is not justified. Indeed, when $`\gamma `$ goes to zero, then as one can see from (12), the ratio $`R/R_0`$ also goes to zero and the continual approximation becomes inapplicable.

In conclusion, in this communication the influence of the anisotropy of electron and phonon spectra and also of electron-phonon interaction on the height of the barrier of a phonon polaron is investigated. It is shown, that the anisotropy of the electron spectrum stronger affects the AB, than the anisotropy of the phonon spectrum. In the quasi-two-dimensional limit the height of the barrier goes to zero. We emphasize that the disapearence of the barrier in the quasi-two-dimensional case is characteristic for the phonon polaron. On the contrary, as it was pointed out in , a spin-polaron model characterized is by the a finite barrier also in a two-dimensional AF lattice. The reason of this difference between phonon and spin polarons lies in the strongly nonlinear nature of the localized spin excitation: one turned spin forms a stable topological defect in the AF lattice even without a charge carrier. Therefore a large-size wave-packet of a free particle with one turned spin represents a metastable state ( unlike the wave packet with a local lattice distortion, which is fully unstable already in the time scale of the order of the vibrational period ). This difference in the properties of the phonon and spin polarons must be taken into account when discussing the transport properties of the high-$`T_c`$ superconductors.

I wish to express my gratitude to D.Nevedrov for valuable discussions and stimulating of this publication.