DFT study of structural, electronic, magnetic, elastic, vibrational, thermodynamic and thermoelectric properties of XCrP (X= Ni, Pd and Pt)

Abstract

This study of physical properties of the half-Heuslers compounds of XCrP (X = Ni, Pd, Pt) is performed in the framework of density functional theory (DFT). The results show that all compounds are stable in the ferromagnetic state. The DOSs reveal that NiCrP is half-metallic, whereas, PdCrP and PtCrP are nearly half-metallic. The elastic properties indicate that these compounds are ductile and anisotropic. The phonons dispersions show that NiCrP is dynamically stable, while the two others are unstable. The variation of specific heat at constant volume Cv with temperature obeys the Debye's law at low-temperature, and it obeys the classical Dulong–Petit's law at high temperature for NiCrP, while Cv of PdCrP and PtCrP don't follow the Debye law due to the negative phonons frequencies. The thermoelectric properties (TE) indicate that these compounds are n-type materials and suitable for TE applications.