Spin-polarized DFT calculations for physical properties of novel KVSb half-Heusler compound for spintronic and thermodynamic applicability

TL;DR

This study uses density functional theory to analyze the stability, electronic, mechanical, and magnetic properties of the novel KVSb half-Heusler compound, highlighting its potential for spintronic and thermoelectric applications.

Contribution

First comprehensive DFT analysis of KVSb half-Heusler compound's stability, electronic structure, and thermophysical properties for spintronic and thermoelectric use.

Findings

KVSb is most stable in spin-polarized phase type I.

The compound exhibits half-metallic electronic behavior.

It shows ductile mechanical properties.

Abstract

In the reported study we have investigated the robust phase stability, elasto-mechanical, thermophysical and magnetic properties of KVSb half Heusler compound by implementing density functional theory 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-polarised state of phase type I. To explore the electronic band structure, we apply the generalised gradient approximation. The electronic band profile of the Heusler alloy display a half-metallic nature. Moreover, the calculated second-order elastic parameters divulge the ductile nature. To understand the thermodynamical and thermoelectric stability of the alloy at various temperature and pressures ranges we have utilised the Quasi-Harmonic Debye model. The computed value of magnetic moment 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.