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arXiv · 1112.4977

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

Stefano Baroni·Paolo Giannozzi·Eyvaz Isaev
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Abstract

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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Stefano Baroni, Paolo Giannozzi, Eyvaz Isaev. 2011-12-21. Thermal properties of materials from ab-initio quasi-harmonic phonons. https://doi.org/10.2138/rmg.2010.71.3

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