Linear response calculations of lattice dynamics using muffin-tin basis sets
- 9 November 1992
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 69 (19) , 2819-2822
- https://doi.org/10.1103/physrevlett.69.2819
Abstract
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.Keywords
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