In this article, the structural, elastic, electronic, and magnetic characteristics of both regular and inverse Heusler alloys Sc₂TiAl and Sc₂TiSi were investigated using a full potential linearized augmented plane wave (FP-LAPW) method, within the density functional theory. The optimized structural parameters were determined by generalized gradient approximation (GGA) for the exchange-correlation potential, Vxc. The band structure and DOS calculations were 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 of regular structure of the two compounds. The total spin magnetic moments for the two compounds were somewhat consistent with the previous theoretical results. We calculated the elastic properties such as the lattice constants a,  bulk moduli B , Poisson ratio ν , Shear modulus S, Young modulus (Y) and B/s ratio. In addition, Blackman’s diagram and Every’s diagram are used to compare the elastic properties of the studied compounds, whereas Pugh’s and Poisson’s ratios are used in the analysis of the relationship between interatomic bonding type and physical properties. Mechanically, we found that the regular and inverse full-Heusler compounds Sc₂TiAl and Sc₂TiSi were stable. The Results agree with previous studies, so these properties provide a road map for its possible uses in electronic devices.

Title

Magnetochemistry

Publisher

MDPI

Publisher Country

Switzerland

Indexing

Thomson Reuters

Impact Factor

3.336

Publication Type

Both (Printed and Online)

Volume

9

Year

--

Pages

108