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

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.

18 pages, Revtex, 2 ps figures, uuencoded, gzip'ed, tar'ed file

References in corpus (1)

• Electron-phonon interactions and related physical properties of metals from linear-response theory

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