Structural, Elastic, Electronic, and Magnetic Properties of Full-Heusler Alloys Sc2TiAl and Sc2TiSi Using the FP-LAPW Method

In this article, the structural, elastic, electronic, and magnetic characteristics of both regular inverse Heusler alloys, Sc2TiAl Sc2TiSi, were investigated using a full-potential, linearized augmented plane-wave (FP-LAPW) method, within density functional theory. The optimized structural parameters determined from minimization total energy versus volume unit cell. band structure DOS calculations performed generalized gradient approximation (GGA) modified Becke–Johnson approaches (mBJ-GGA), employed in Wien2K code. states (DOS) (BS) indicate metallic nature two compounds. spin moments for compounds consistent with previous theoretical results. We calculated elastic properties: bulk moduli, B, Poisson’s ratio, ν, shear modulus, S, Young’s modulus (Y), B/s ratio. Additionally, we used Blackman’s diagram Every’s to compare properties studied compounds, whereas Pugh’s ratios analysis relationship between interatomic bonding type physical properties. Mechanically, found that full-Heusler Sc2TiSi stable. results agree studies, providing road map possible uses electronic devices.