A DFT plus U Based Study of Full-Heusler Alloy Ru2VSi

In this paper, the structural, electronic, magnetic, and elastic properties of Full-Heusler alloy Ru2VSi are studied using density functional theory (DFT) by implementing Hubbard correction parameter (U). The calculations are performed using Generalized Gradient Approximation (GGA) with and without implementation of U and the results are compared. With GGA only, the compound shows a metallic behavior with the overlapping of bands in both the up and down spin states and exhibits a non-integral magnetic moment. With the incorporation of U, the alloy shows a half-metallic behavior with a finite indirect band-gap of 0.51 eV in the spin-down state and a metallic character in the spin-up state. It also shows an integral magnetic moment of 1.00 mu(B), in good agreement with the Slater-Pauling Rule for half-metallicity in Full-Heusler alloys. The elastic properties indicate toward the stability of this compound against external stresses and deformations. The observed properties make this compound a suitable material for applications based on spintronic devices.