Investigation of the structural, mechanical, anisotropic, thermal conductivity, electronic, and phonon properties of RhTiZ(Z: As, sb) half heusler compounds under high pressure: A DFT study

Abstract

This investigation delves into the effects of pressure on the structural, elastic, thermal conductivity, anisotropy, electronic, and phonon properties of the RhTiZ (Z: As, Sb) compound, characterized by a half-Heusler structure, employing the first-principles method. Parameters such as lattice constant, volume, density, bulk modulus, the first derivative of the bulk modulus, and energy were meticulously scrutinized at zero pressure, drawing comparisons with theoretical and experimental data and existing literature. Throughout all pressure values, RhTiZ (Z: As, Sb) compounds exhibit robust structural stability, meeting the stringent criteria outlined by Born, with no discernible signs of instability even under heightened pressure conditions. The compound showcases ductile characteristics based on the Pugh ratio (G/B), Cauchy pressure (C12–C44, C″), and Poisson ratio (λ) criteria. Employing the VESTA program, anisotropic properties were comprehensively assessed in three dimensions, considering the influence of pressure. In terms of electronic properties, the compound maintains its semiconducting nature, resiliently preserving this trait amidst variations in pressure. The absence of negative frequencies in the phonon distribution curve serves as a testament to the dynamic stability inherent in the compound. Finally, a comprehensive evaluation was conducted to delineate the repercussions of pressure on both the physical and electronic attributes of the RhTiZ (Z: As, Sb) compound, which holds promise for applications in thermal insulation materials.