Investigation of Structural, Electronic, and Dynamic Properties of Half-Heusler Alloys Xcub (X = Ti, Zr) by First Principles Calculations

Abstract

In order to find out the structural, electronic, and dynamic properties of TiCuB and ZrCuB half-Heusler alloys, density functional theory within the generalized gradient approximation is used by Quantum Espresso package program. The lattice parameters, bulk modulus, first derivation of bulk modulus, electronic band structure, phonon dispersion curves, and phonon density of states are calculated for both half-Heusler alloys. Electronic band structure plots exhibit that these alloys are in semiconductor structure. Dynamic properties are investigated using a density functional perturbation theory. Phonon dispersion curves show that TiCuB and ZrCuB are dynamically stable alloys. Only the calculated lattice parameters can be compared with the literature, and it is noticed that they are in a good agreement. The rest of the obtained results cannot be compared with the literature since these calculations are performed for the first time in the literature with this study.