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Physical review. B, Condensed matter

Moving acoustical-mode polarons

John Thomchick

Published Feb 15, 1978• 3 citations
Publisher

Abstract

A general class of acoustical-phonon mode induced-polaron systems is considered. The electron-phonon interaction for these systems is described by a Fr\"ohlich-interaction Hamiltonian involving Fourier components proportional to ${q}^{\ensuremath{\gamma}}$, where $\ensuremath{\gamma}$ is an arbitrary real number. The energy versus total momentum ($E\ensuremath{-}P$) relations for these polarons are investigated. At weak coupling, in the context of the intermediate coupling theory, it is found that when $\ensuremath{-}1<\ensuremath{\gamma}\ensuremath{\le}\ensuremath{-}\frac{1}{2}$ a linear structure is present in the $E\ensuremath{-}P$ relations. As $\ensuremath{\gamma}$ decreases from -1/2 to -1, this linear structure becomes apparent only for larger and larger values of $P$. For $\ensuremath{\gamma}>\ensuremath{-}\frac{1}{2}$, this linear structure is not present, but rather the $E\ensuremath{-}P$ relations cut off at a critical value of $P$. When $\ensuremath{-}1<\ensuremath{\gamma}\ensuremath{\le}0$, the polaron mass for these systems grows large as the polaron velocity $v$ approaches the speed of sound $s$, but for $\ensuremath{\gamma}>0$ the polaron mass has a finite value as $v\ensuremath{\rightarrow}s$. As a function of $\ensuremath{\gamma}$, the self-energy reaches a maximum value for $\ensuremath{\gamma}\ensuremath{\approx}\ensuremath{-}0.73$ and the $v\ensuremath{\rightarrow}0$ polaron mass reaches a minimum value for $\ensuremath{\gamma}\ensuremath{\approx}\ensuremath{-}0.25$, independent of coupling strength. From a strong-coupling theory appropriate for moving polarons it is found that a linear structure in the $E\ensuremath{-}P$ relations is obtained for all $\ensuremath{\gamma}>\ensuremath{-}1$. At both weak and strong coupling it is unclear that the $E\ensuremath{-}P$ relations are meaningful when $\ensuremath{\gamma}\ensuremath{\le}\ensuremath{-}1$.

DOI
10.1103/physrevb.17.1540

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Physical review. B, Condensed matter•Mar 1, 1991•91 citations
A general class of acoustical-phonon mode induced-polaron systems is considered. The electron-phonon interaction for these systems is described by a Fr"ohlich-interaction Hamiltonian involving Fourier components proportional to q\ensuremathγ{q}^{\ensuremath{\gamma}}q\ensuremathγ, where \ensuremathγ\ensuremath{\gamma}\ensuremathγ is an arbitrary real number. The energy versus total momentum (E\ensuremath−PE\ensuremath{-}PE\ensuremath−P) relations for these polarons are investigated. At weak coupling, in the context of the intermediate coupling theory, it is found that when \ensuremath−1<\ensuremathγ\ensuremath≤\ensuremath−12\ensuremath{-}1<\ensuremath{\gamma}\ensuremath{\le}\ensuremath{-}\frac{1}{2}\ensuremath−1<\ensuremathγ\ensuremath≤\ensuremath−21​ a linear structure is present in the E\ensuremath−PE\ensuremath{-}PE\ensuremath−P relations. As \ensuremathγ\ensuremath{\gamma}\ensuremathγ decreases from -1/2 to -1, this linear structure becomes apparent only for larger and larger values of PPP. For \ensuremathγ>\ensuremath−12\ensuremath{\gamma}>\ensuremath{-}\frac{1}{2}\ensuremathγ>\ensuremath−21​, this linear structure is not present, but rather the E\ensuremath−PE\ensuremath{-}PE\ensuremath−P relations cut off at a critical value of PPP. When \ensuremath−1<\ensuremathγ\ensuremath≤0\ensuremath{-}1<\ensuremath{\gamma}\ensuremath{\le}0\ensuremath−1<\ensuremathγ\ensuremath≤0, the polaron mass for these systems grows large as the polaron velocity vvv approaches the speed of sound sss, but for \ensuremathγ>0\ensuremath{\gamma}>0\ensuremathγ>0 the polaron mass has a finite value as v\ensuremath→sv\ensuremath{\rightarrow}sv\ensuremath→s. As a function of \ensuremathγ\ensuremath{\gamma}\ensuremathγ, the self-energy reaches a maximum value for \ensuremathγ\ensuremath≈\ensuremath−0.73\ensuremath{\gamma}\ensuremath{\approx}\ensuremath{-}0.73\ensuremathγ\ensuremath≈\ensuremath−0.73 and the v\ensuremath→0v\ensuremath{\rightarrow}0v\ensuremath→0 polaron mass reaches a minimum value for \ensuremathγ\ensuremath≈\ensuremath−0.25\ensuremath{\gamma}\ensuremath{\approx}\ensuremath{-}0.25\ensuremathγ\ensuremath≈\ensuremath−0.25, independent of coupling strength. From a strong-coupling theory appropriate for moving polarons it is found that a linear structure in the E\ensuremath−PE\ensuremath{-}PE\ensuremath−P relations is obtained for all \ensuremathγ>\ensuremath−1\ensuremath{\gamma}>\ensuremath{-}1\ensuremathγ>\ensuremath−1. At both weak and strong coupling it is unclear that the E\ensuremath−PE\ensuremath{-}PE\ensuremath−P relations are meaningful when \ensuremathγ\ensuremath≤\ensuremath−1\ensuremath{\gamma}\ensuremath{\le}\ensuremath{-}1\ensuremathγ\ensuremath≤\ensuremath−1.
A concise approach for static polarons is extended to study the dynamic polaron system having nonspherical symmetry. The general properties of moving polarons, such as the ground-state energy, the phonon number, the effective mass, and the density distribution of phonon momentum---studied as functions of the total polaron momentum and electron-phonon coupling strength---are calculated numerically in a wide range of intermediate coupling strengths. In particular, a modified Fr\"ohlich Hamiltonian is derived for the problem of polaron momentum Q\ensuremath{\geqslant}1. \textcopyright{} 1996 The American Physical Society.
This chapter describes some of the most important theories of the strong-coupling polaron. The nature of polarons in the strong-coupling limit is in some sense qualitatively different from the weak or intermediate-coupling polaron—the localization of a polaron being a case in point. Though a qualitative picture of a strong-coupling polaron is easy to visualize as opposed to the weak-coupling polaron, the mathematical formulation of a strongly coupled polaron is rather a difficult problem from the quantum mechanical point of view. In fact, the exact polaron energy in the weak-coupling limit can be obtained from the Frohlich Hamiltonian analytically, while the same is not possible in the strong-coupling limit. In the strong-coupling case, the electron velocity is much larger than the phonon frequency and therefore electron can follow the ion motion adiabatically. The adiabatic expansion of the polaron energy in the strong-coupling regime was reported by Bogoliubov and Tiablikov.
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.
The Fr\"ohlich polaron confined to move in one space dimension and interacting with a three-dimensional lattice is studied. We calculate exact and approximate results for the ground-state energy and the effective mass. The following exact results were obtained. In (a) the weak-coupling limit for the energy E=-\ensuremath{\alpha}'-[(3/2 \ensuremath{\surd}2 )-1]\ensuremath{\alpha}' 2^{2}2, the mass m∗{\mathit{m}}^{\mathrm{*}}m∗/mb{\mathit{m}}_{\mathit{b}}mb​=1/2\ensuremath{\alpha}'+[(5/2 \ensuremath{\surd}2 )-1]/4, and the average number of virtual phonons N=1/2\ensuremath{\alpha}'+[(3/ \ensuremath{\surd}2 )-2]\ensuremath{\alpha}' 2^{2}2, and in (b) the strong-coupling limit E=-0.333 088\ensuremath{\alpha}' 2^{2}2,m∗{\mathit{m}}^{\mathrm{*}}m∗/mb{\mathit{m}}_{\mathit{b}}mb​=2.1254\ensuremath{\alpha}' 4^{4}4, and N=0.666 176\ensuremath{\alpha}' 2^{2}2. Here, \ensuremath{\alpha}' is the normalized electron-phonon coupling constant, which was chosen such that E=-\ensuremath{\alpha}' within second-order perturbation theory.
The ground-state energy of an acoustical bipolaron in three dimensions (3D) is studied within the Feynman path integral method. The acoustical polaron exhibits a transition from the quasi-free state to the self-trapped state. Depending on the value of the Debye cut-off in phonon wavevector space this transition can be continuous or discontinuous. If two electrons are present a second transition becomes possible: the transition to the bipolaron state in which the two electrons are self-trapped around the same position. The corresponding phase diagram is calculated as function of the cut-off , the electron - phonon coupling strength , and the repulsion (U) between the electrons. We found that: (i) the bipolaron transition is a first-order transition; (ii) it is also possible between two polarons which are in the quasi-free state, i.e. are not self-trapped; and (iii) the effective particle mass increases substantially at the transition point.
The energies of bipolaron states in three- and two-dimensional systems are calculated variationally, treating the electron-phonon interaction in the Fr\"ohlich approximation, and separating the relative motion from the center-of-mass motion. The bipolaron is bound if the electron-phonon coupling constant \ensuremath{\alpha} is larger than 6 in three dimensions and 2 in two dimensions, provided the ratio \ensuremath{\eta}=${\mathrm{\ensuremath{\epsilon}}}_{\mathrm{\ensuremath{\infty}}}$/${\mathrm{\ensuremath{\epsilon}}}_{0}$ is smaller than a critical value which depends on \ensuremath{\alpha}. The theory yields the free-polaron energies as given in the Lee, Low, and Pines approximation for arbitrary values of the electron-phonon coupling constant \ensuremath{\alpha}. For \ensuremath{\alpha} larger than \ensuremath{\sim}10 and \ensuremath{\sim}4 in the three- and two-dimensional cases, respectively, the lowest free-polaron self-energies are obtained in the strong-coupling approach; it is shown that a trial harmonic envelope wave function, localized both in the center-of-mass and relative coordinates, with a coherent phonon state gives a bound localized bipolaron state of lower energy. It is interesting for application to high-Tc{\mathit{T}}_{\mathit{c}}Tc​ superconductivity that the bipolaron bounds more easily in two dimensions than in three, and that the mean value of the pair radius is a few angstroms. Furthermore, bipolaron states obtained when the linear total momentum is conserved have intrinsically high mobility, which is also an important condition to make the bipolaron mechanism consistent with high-temperature superconductivity.