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physica status solidi (b)

A new variational ansatz in the polaron theory

J. Röseler

Published Jan 1, 1968• 68 citations
Publisher

Abstract

Abstract A new translational invariant variational statement is given, which is exact to the order α2 for weak coupling and which is in the limiting case of strong coupling regarding the polaron self‐energy not poorer as‐0.105 α2 h ω. In the limiting case of weak coupling the polaron mass, the contributions to the self‐energy due to the individual components of Fröhlich's Hamiltonian, and up to the order α2 the mean value of virtual phonons in the ground state are exactly calculated.

DOI
10.1002/pssb.19680250129

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A Variational Calculation of the Polaron Self-Energy and Effective Mass.

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An approximate calculation is made of the polaron self-energy and effective mass as defined by Frohlich.The approach taken is a variational one based on an ex tended version of Hohler's ansatz in which the trial state function employed is an exact eigenfunction of the total wave vector of the polaron.The effective mass obtained simulates the Feynmann-Schultz result while the corresponding polaron self-energy is fairly accurate but inferior to the result of Feynman and Schultz.CONTENTS Chapters « -« T -| > £ ( l ^' (1'2) n in which n is the optical refractive index, k is the static dielectric constant, e is the electronic charge and 2 t\& is Plank's constant.The limit S->°° is to be taken with lim I = -~ S-*oo v 8tt d 3v .(1,3) A natural unit system is employed in which 2^=o)=2m=l.The first term in the Hamiltonian is the quantum mechanical operator corresponding to the kinetic energy of the electron.The second term represents the energy of the polarization field resulting from the long wave length longitudinal optical crystal modes in the absence of interaction with the electron.The last term represents the energy of interaction between the electron and the phonons.The name "polaron" has been given to the entity consisting of the Bloch conduction electron together with its accompanying nonradiative polarization field.Accordingly Frohlich defines the polaron self-energy, EQ (a), and the (ground-state) polaron effective mass, y(a), by the expansion EQ (a,ic) = Ec (a) + k 2/y(a) + 0(k4 ), (1,4)

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Journal of Physics Condensed Matter•Jul 11, 1994•10 citations
Abstract A new translational invariant variational statement is given, which is exact to the order α2 for weak coupling and which is in the limiting case of strong coupling regarding the polaron self‐energy not poorer as‐0.105 α2 h ω. In the limiting case of weak coupling the polaron mass, the contributions to the self‐energy due to the individual components of Fröhlich's Hamiltonian, and up to the order α2 the mean value of virtual phonons in the ground state are exactly calculated.
Abstract New results for the free polaron ground state energy are presented, based on a non‐perturbative Fock approximation mean field theory. From variational calculations a new energy upper bound for all couplings is obtained, whose newness lies in its cylindrical symmetry, thu sbreaking the spherical symmetry of the Fröhlich Hamiltonian. For α (the electron–phonon coupling constant)≦3 a translational invariant state is found, for 3 ≦ α ⪅ 3.8 a two‐dimensional localized state while for α ⪆ 3.8, a three‐dimensional cylindrical localized state is obtained. By linking the variational approach to a dynamical approximation of the Fröhlich Hamiltonian, the possibility is suggested of second‐order phase transitions for the structure of the polaron, in the framework of the Fock approximation.
Abstract A general formalism for diagonalizing quadratic forms of boson operators [7], is used to obtain a translationally invariant variational ansatz which is suitable for calculating the polaron self‐energy, effective mass, and energy momentum relation in both coupling limits. The self‐energy and effective mass are calculated in the weak‐coupling limit. The strong coupling limit shows the wellknown α2‐dependence of the self‐energy. Diagonalizing the quadratic part of the recoil term gives rise to an additional self‐energy contribution to the cutoff.
A refined approach where the wave function is gradually improved is developed in the one-dimensional (1D) large-Frohlich-polaron problem. The results for the ground-state energy, the effective mass, and the average number of virtual phonons are obtained for a wide range of the coupling constant It, and are in agreement with those of the Feynman path-integral formalism. In addition, in the weak-coupling limit, the expansions of these observables in powers of the coupling constant are exactly calculated up to the alpha 3 -term. They are E=- alpha -0.06066 alpha 2 -0.00844 alpha 3 , m*=1+0.5 alpha +0.19194 alpha 2 +0.06912 alpha 3 , and N=0.5 alpha +0.12132 alpha 2 +0.029540 alpha 3 , which agree with the known results of the fourth-order perturbation theory.
After deriving the quantum mechanical model polaron Hamiltonian, Frohlich, Pelzar and Zineau presented a perturbative solution to the problem. This chapter examines the perturbation theory from Frohlich et al. and presents other important weak and intermediate coupling polaron theories. It discusses several polaronic properties like average number of virtual phonons in the polaron cloud, electron life-time, lattice polarization potential using the first-order perturbative wave function and obtained the polaron energy and the polaron mass using the second-order Rayleigh-Schrodinger perturbation theory (RSPT). The second-order RSPT is known to have a limited range of validity. In the one-phonon Tamm-Dancoff approximation, the exact ground state energy appears in the denominator instead of the unperturbed energy that appears in RSPT. The chapter also discusses the work of Lee and Pines who have used the Tomonaga's approximation made in the formulation of the meson-theoretic problem to the case of polaron.
An approximate calculation is made of the polaron self-energy and effective mass as defined by Frohlich.The approach taken is a variational one based on an ex tended version of Hohler's ansatz in which the trial state function employed is an exact eigenfunction of the total wave vector of the polaron.The effective mass obtained simulates the Feynmann-Schultz result while the corresponding polaron self-energy is fairly accurate but inferior to the result of Feynman and Schultz.CONTENTS Chapters « -« T -| > £ ( l ^' (1'2) n in which n is the optical refractive index, k is the static dielectric constant, e is the electronic charge and 2 t\& is Plank's constant.The limit S->°° is to be taken with lim I = -~ S-*oo v 8tt d 3v .(1,3) A natural unit system is employed in which 2^=o)=2m=l.The first term in the Hamiltonian is the quantum mechanical operator corresponding to the kinetic energy of the electron.The second term represents the energy of the polarization field resulting from the long wave length longitudinal optical crystal modes in the absence of interaction with the electron.The last term represents the energy of interaction between the electron and the phonons.The name "polaron" has been given to the entity consisting of the Bloch conduction electron together with its accompanying nonradiative polarization field.Accordingly Frohlich defines the polaron self-energy, EQ (a), and the (ground-state) polaron effective mass, y(a), by the expansion EQ (a,ic) = Ec (a) + k 2/y(a) + 0(k4 ), (1,4)
The ground-state characterization of the polaron problem is retrieved within the framework of a variational scheme proposed previously by Devreese et al for the bound polaron. The formulation is based on the standard canonical transformation of the strong coupling ansatz and consists of a variationally determined perturbative extension serving for the theory to interpolate in the overall range of the coupling constant. Specializing our considerations to the bulk and strict two-dimensional polaron models we see that the theory yields significantly improved energy upper bounds in the strong coupling regime and, moreover, extrapolates itself successfully towards the well-established weak coupling limits for all polaron quantities of general interest.