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

S. Y. Savrasov
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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.

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S. Y. Savrasov. 1996-04-19. Linear-response theory and lattice dynamics: a muffin-tin orbital approach. https://doi.org/10.1103/physrevb.54.16470

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