This monograph is an amplification of a set of special lectures delivered by the authors in the Physics Department of Moscow State University. The linear polaron model is studied. It is shown that the system is soluble for arbitrary coupling interaction strength between the electron and lattice vibrations. Detailed calculational techniques for obtaining the correlation, spectral and Green functions are given. The thermodynamic properties of the system are studied within the framework of the functional method.
This monograph is an amplification of a set of special lectures delivered by the authors in the Physics Department of Moscow State University. The linear polaron model is studied. It is shown that the system is soluble for arbitrary coupling interaction strength between the electron and lattice vibrations. Detailed calculational techniques for obtaining the correlation, spectral and Green functions are given. The thermodynamic properties of the system are studied within the framework of the functional method.
It is well known that two qualitatively different pictures arise in the description of the motion of an electron in an ionic crystal. In the first case, when the electron interacts weakly with the ionic lattice of the crystal, its motion is the same as the motion of a free band electron whose energy is shifted downward with respect to the bottom of the conduction band, and the effective mass is replaced by the renormalized mass (weak-coupling polaron). In the other limiting case, when the electron interacts strongly with the ionic crystal, an entire series of different self-consistent states of the electron and lattice, each of which has its own effective mass and radius (strong-coupling polaron), arises. Although the motion of an electron in an ionic crystal is described in both limiting cases with the help of the Pekar-Frohlich Hamiltonian, each case requires its own special methods of analysis. Thus, for example, in the strong-coupling theory a special form of adiabatic perturbation theory has been developed in which the trans-lational degeneracy is removed before the perturbation expansion is made. It has been possible to relate both descriptions within the framework of Feynman's varia-tional approach, in which a smooth upper bound was obtained for the energy of the ground state of the polaron for all values of the electron-phonon coupling constant a (see Fig. 1). We call attention in this connection to Ref. 6, where the thermodynamic properties are calculated with the help of a special method for performing the calculations and for finding averages of T-products. The approach developed there is more convenient for performing specific calculations than is the use of path integrals. It seems to us that it has definite advantages in the construction of general proofs concerning the choice of the approximating Hamiltonians (this is illustrated in Ref. 6 for the example of the linear Bogolyubov model), in the investigation of the characteristics of the behavior of a polaron in external fields, etc.
A method previously derived for the approximate construction of the nucleon Green's function is here applied to that of the polaron. After making an arbitrary translation of the phonon variables, a linear integral equation for the Green's function is derived by means of a symmetrical treatment and a noncorrelation assumption, in complete analogy to the nucleon problem. This equation is solved through the introduction of a spectral representation in the special case of zero total momentum. The lowest energy state of the system is calculated in terms of the arbitrary translations and then minimized with respect to them. Using the simplest nontrivial cutoff procedure to obtain the variational equation and its solution, results are obtained for values of the coupling parameter $\ensuremath{\alpha}<~3$, and are compared with those of Feynman.
This article reviews recent theoretical developments in the ab initio study of polarons in materials. The polaron is an emergent quasiparticle that arises from the interaction between electrons and phonons in solids, and consists of an electron or a hole accompanied by a distortion of the crystal lattice. Recent advances in experiments, theory, and computation have made it possible to investigate these quasiparticles with unprecedented detail, reigniting the interest in this classic problem of condensed matter physics. Recent theoretical and computational advances include ab initio calculations of polaron spectral functions, wavefunctions, lattice distortions, and transport and optical properties. These developments provide new insight into polaron physics, but they have evolved somewhat independently from the earlier effective Hamiltonian approaches that laid the foundation of the field. This article aims to bridge these complementary perspectives by placing them within a single unified conceptual framework. To this end, we start by reviewing effective Hamiltonians of historical significance in polaron theory, ab initio techniques based on density functional theory, and many-body first-principles approaches to polarons. After this survey, we outline a general field-theoretic framework that bridges between these diverse approaches to polaron physics. For completeness, we also review recent progress in the study of exciton polarons and self-trapped excitons and their relations to polarons. Beyond the methodology, we discuss recent applications to several classes of materials that attracted attention in the context of polaron physics.
We have developed a new equation of motion Green's function theory for the large polaron, that is completely nonperturbative in origin, and therefore gives a unified treatment of the polaron ground state energy for all interaction strengths. The theory also incorporates translational invariance rigorously, a priori. We find the following new results. (a) Previous theories that are valid for all coupling strengths are based on a nonperturbative summation of infinite subsets of entire diagrams (equations of motion), rather than on recoil parts of all diagrams. We can thus recover lowest order results of Feynman for example, via a translationally noninvariant form of the Fock approximation, which resembles that reported in a previous work. (b) The total ground state energy we obtain in the strong coupling limit is E0 = −0.426α2 to lowest order in the coupling constant α, a result substantially below that of previous calculations, E0 = −0.106α2 (using gaussian trial functions in both cases). Our result is also below the lower bound of Lieb and Yamazaki, although we show in a following paper that our result is an upper bound. (c) The origin of the difference of our results compared to that of other strong coupling theories is several fold, and will be presented in detail in subsequent papers. However, the essence of the difference is that the phonons in the field, via their interaction with the electron, assume the role of independent degrees of freedom, in the limit of an infinite number of phonons. We then have a field theoretic problem with an infinite number of degrees of freedom which can exhibit a totally different physical behavior compared to one with a finite number of degrees of freedom. This aspect of the problem has not been given explicit recognition in all other theories, including that of Lieb and Yamazaki.
We investigate the interaction of strongly correlated electrons with phonons in the frame of the Hubbard-Holstein model. The electron-phonon interaction is considered to be strong and is an important parameter of the model besides the Coulomb repulsion of electrons and band filling. This interaction with the nondispersive optical phonons has been transformed to the problem of mobile polarons by using the canonical transformation of Lang and Firsov. A new diagram technique is used in order to handle the strong Coulomb repulsion of the electrons, which leads to a closed set of integral equations for the irreducible on-site many-particle Green's functions. The coupling to the phonons leads to an essential renormalization of the one- and two-particle irreducible Green's functions. It also influences the parameters which control the metal-insulator or superconducting phase transition. In addition we find a collective mode of phonon clouds which surround the polarons. The physics of the emission and absorption of this mode by the polarons has been investigated.
The polaron features due to electron-phonon interactions with different coupling ranges are investigated by adopting a variational approach. The ground-state energy, the spectral weight, the average kinetic energy, the mean number of phonons, and the electron-lattice correlation function are discussed for the system with coupling to local and nearest-neighbor lattice displacements comparing the results with the long-range case. For large values of the coupling with nearest-neighbor sites, most physical quantities show a strong resemblance with those obtained for the long-range electron-phonon interaction. Moreover, for intermediate values of interaction strength, the correlation function between electron and nearest-neighbor lattice displacements is characterized by an upturn as function of the electron-phonon coupling constant.