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

TL;DR

This paper presents a density functional theory-based method using linear muffin-tin orbitals to compute lattice dynamics and phonon dispersions, demonstrating good agreement with experimental data for Si and NbC.

Contribution

It introduces a detailed linear-response approach utilizing muffin-tin orbitals for accurate lattice dynamics calculations.

Findings

Accurate phonon dispersion calculations for Si and NbC

Good agreement with experimental phonon data

Effective use of muffin-tin orbitals in linear-response theory

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.