Effect of density functionals on the vibrational and thermodynamic properties of Fe2VAl and Fe2TiSn compounds
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DOI: 10.1016/j.commatsci.2018.08.051
Abstract: First-principles phonon calculations along with Kohn-Sham density functional theory (DFT) is an essential tool to study the lattice dynamics, thermodynamical properties and phase-transitions of materials. The two full-Heusler compounds Fe$_{2}$VAl and Fe$_{2}$TiSn are studied for… read more here.
Keywords: functionals vibrational; two compounds; density; vibrational thermodynamic ... See more keywords