Theoretical approach to explore structural, electronic, magnetic, elastic and thermal characteristics of Heusler alloys CoYTiZ (Z = Al, Ga, Si, Ge)

Abstract

In this study, structural, electronic, magnetic, elastic and thermal properties of Co-based Quaternary Heusler alloys (QHAs) CoYTiZ ([Formula: see text], Ga, Si, Ge) have been investigated by Wien2k code. The calculations have been performed using full-potential linearized augmented plane wave (FP-LAPW) method. Generalized Gradient Approximation (GGA) method has been adopted. Structural properties have been explored for three different Wyckoff positions. From the geometry optimization calculations, it is concluded that all these alloys are stable in Type-III crystal structure. Moreover, magnetic phase optimization revealed ferro-magnetic (FM) phase as stable one. Results of electronic properties have shown metallic character for CoYTiAl, CoYTiGa, CoYTiGe while nearly half metal (HM) character for CoYTiSi. Magnetic moment obeys Slater Pauling rule (SP) for these alloys. To check out the mechanical stability, elastic properties have been investigated. Elastic parameters have shown the ductile nature of these alloys. The values for melting temperature ([Formula: see text] have confirmed the thermal stability of the studied alloys.