Linear-response calculations of lattice dynamics using muffin-tin basis sets.

Savrasov S.Yu.

An all-electron formulation of density-functional linear-response theory is presented. It is based on representing the first-order corrections to the one-electron wave functions in terms of a muffin-tin basis set. This, for instance, makes ab initio calculations of lattice dynamics for transition-metal systems possible. The computability is demonstrated for phonon dispersions in Nb and the results are found to be in excellent agreement with frozen-phonon calculations and with experimental data.

Physical Review Letters, 69 2819-22, 1992.

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