A comparison between ab-initio Debye-quasiharmonic and quasi-harmonic methods to compute finite temperature properties for solids

Abstract

The ab-initio quasi-harmonic approximation is an efficient technique to calculate finite temperature
thermodynamic, mechanical and transport properties. There are two approaches to compute vibrational
free energies, the Debye and lattice dynamic. The details of calculating phonon density of states for both
the methods have been compared. The procedure of estimating various thermodynamic properties is also
discussed. Additionally, comparison of the results with experiments and reliabilities are presented. The
weak and strong points of these techniques have been mentioned along with solutions