STRUCTURAL, ELECTRONIC, MAGNETIC AND ELASTIC PROPERTIES OF THE FULL-HEUSLER COMPOUNDS: SC2TIAL, SC2TISI USING FP-LAPW METHOD

Abstract

In this study, we investigate the structural, electronic, magnetic and elastic properties of the normal and inverse Heusler Sc2TiAl and Sc2TiSi compounds using a full potential linearized augmented plane wave (FP-LAPW) method, within the density functional theory. The band structure and DOS calculations are made within the generalized gradient approximation (GGA) and modified Becke Johnson approaches (mBJ-GGA), employed in the Wien2K code. The density of states (DOS) and band structure (BS) show metallic nature. We calculate the structural properties such as the lattice constants, bulk moduli and elastic properties like Poisson ratio v, shear modulus S, Young modulus (Y) and B/s ratio. Results are in agreement with previous studies so these properties provide a road map for its possible uses in electronic devices.