Spin-polarized DFT investigations of novel KVSb half-Heusler compound for spintronic and thermodynamic applications

Abstract

In this study we have investigated the robust phase stability, elasto-mechanical, thermophysical and magnetic response of KVSb half Heusler compound by implementing density functional theory (DFT) models in WIEN2k simulation package. The dynamic phase stability is computed in phase type I, II & III phase configurations by optimising their energy. It is observed that given compound is more stable in spin-polarized state of phase type-III. To explore the electronic band structure, we apply the generalised gradient approximation along with Hubbard potential U. The electronic band profile of the Heusler alloy display a half-metallic nature. Moreover, the calculated second-order elastic parameters divulge the brittle nature. To understand the thermodynamical and thermoelectric stability of the alloy at various temperature and pressures ranges Quasi-Harmonic Debye model is executed successfully. The computed value of magnetic moment (MM) found in good agreement with Slater-Pauling rule. Our findings confirms that the predicted half Heusler alloy can be used in various spintronics and thermoelectric applications.