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

TL;DR

This paper reviews how to calculate thermal properties of materials from first principles using the Quasi-Harmonic Approximation, emphasizing the role of Density-Functional Perturbation Theory and recent applications.

Contribution

It provides a concise overview of first-principles methods for thermal property calculations, integrating QHA and phonon computation techniques.

Findings

Demonstrates the use of DFT and perturbation theory for phonon calculations

Summarizes recent applications of first-principles QHA in materials science

Highlights available computational tools for thermal property prediction

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.