Ab initio calculations of lattice dynamics of crystals
S.Yu. Savrasov a
E.G. Maksimov b
a Max-Planck Institut für Festkörperforschung, Stuttgart, Germany
b Lebedev Physical Institute, Russian Academy of Sciences, Leninsky prosp. 53, Moscow, 119991, Russian Federation
A review is given of the use of the density functional theory in calculations of the lattice dynamics of crystals. The approach is based on calculation, in the first order in nuclear displacements, of changes in the potential and charge density. This is done using the linear response theory and the linear muffin-tin (MT) orbitals. This makes it possible to treat in a unified manner both simple systems with almost-free electrons and transition metals. The suitability of the method is demonstrated by calculations of the phonon dispersion curves of Nb and Mo. The calculated results are found to be in good agreement with the experimental data.