Atomic vibrations in a self-consistent-field atom-in-jellium model of condensed matter

The electronic structure of many of the elemental solids is fairly well represented by a single atom embedded in a degenerate electron gas. This is particularly true for bulk properties such as the equation of state of highly compressed matter. Because the atom-in-jellium model is spherically symmet...

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Bibliographic Details
Published in:Physical review. B, Condensed matter Condensed matter, 1990-08, Vol.42 (4), p.2475-2484
Main Authors: LIBERMAN, D. A, BENNETT, B. I
Format: Article
Language:English
Subjects:
656002 - Condensed Matter Physics- General Techniques in Condensed Matter- (1987-)
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Condensed matter: structure, mechanical and thermal properties
DEBYE TEMPERATURE
ELECTRON GAS
ELECTRONIC EQUIPMENT
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
Exact sciences and technology
EXCITED STATES
FLUIDS
GASES
GRUENEISEN CONSTANT
HARMONIC OSCILLATORS
Lattice dynamics
LOW TEMPERATURE
METALS
OSCILLATORS
Phonon states and bands, normal modes, and phonon dispersion
Phonons and vibrations in crystal lattices
Physics
SELF-CONSISTENT FIELD
VIBRATIONAL STATES
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Summary:The electronic structure of many of the elemental solids is fairly well represented by a single atom embedded in a degenerate electron gas. This is particularly true for bulk properties such as the equation of state of highly compressed matter. Because the atom-in-jellium model is spherically symmetric, it is simpler than band-structure models. We study what happens when the nucleus is moved off center in the atomic cell to form a nonspherical system. This forms the basis of an Einstein model of atomic vibrations. The model is used to calculate Einstein temperatures and Grueneisen constants of simple solids by self-consistent-field electronic-structure methods.
ISSN:0163-1829
1095-3795
DOI:10.1103/PhysRevB.42.2475