Within the framework of density functional theory (DFT), the total energy of crystal structures is calculated at zero temperature. Herein, we briefly discuss the DFT-based lattice-dynamics approach for computing crystal free energy, the quantity needed in various non-zero-temperature contexts. We illustrate this well-established approach by examining the temperature-dependent thermodynamic stability of several crystalline materials, including ZrO2, HfO2, KBH4, and Zn(BH4)2.
@article{arxiv.1506.09189,
title = {Evaluation of crystal free energy with lattice dynamics},
author = {Tran Doan Huan},
journal= {arXiv preprint arXiv:1506.09189},
year = {2015}
}