Linear-response theory and lattice dynamics: a muffin-tin orbital approach

Preprint

19 April 1996

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/9604125

Abstract

A detailed description of a method for calculating static linear-response functions in the problem of lattice dynamics is presented. The method is based on density functional theory and it uses linear muffin-tin orbitals as a basis for representing first-order corrections to the one-electron wave functions. As an application we calculate phonon dispersions in Si and NbC and find good agreement with experiments.

Keywords

DENSITY FUNCTIONAL THEORY
MUFFIN TIN ORBITAL
RESPONSE FUNCTIONS
LATTICE DYNAMICS
RESPONSE THEORY
LINEAR RESPONSE
TIN ORBITAL

All Related Versions

Version 1, 1996-04-19, ArXiv
Published version: Physical Review B, 54 (23), 16470.

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