Abstract
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 ZrO, HfO, KBH, and Zn(BH).
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