Thermal properties of materials from ab-initio quasi-harmonic phonons

Details Thermal properties of materials from ab-initio quasi-harmonic phonons Thermal properties of materials from ab-initio quasi-harmonic phonons

2011-12-21

arxiv.org/abs/1112.4977v1

Mineral. Geochem. 71, 39-57 (2010)

Physics

Condensed Matter

Materials Science

23 pages, no figures

Scientific paper

10.2138/rmg.2010.71.3

This paper gives a short overview of the calculation of thermal properties of materials from first principles, using the Quasi-Harmonic Approximation (QHA). We first introduce some of the thermal properties of interest and describe how they can be calculated in the framework of the QHA; then we briefly recall Density-Functional Perturbation Theory as a tool for calculating phonons from first principles, and present some codes that implement it; finally we review recent applications of first-principle QHA.

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