The effect of 4d states based full Heusler alloy on the electronic and magnetic properties of new half metallic ferromagnetism: DFT plus U study

A full heusler alloy Ru2MoSb is studied using the full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). Structural, electronic and magnetic properties are investigated for this material. We have used the generalized gradient approximation of Perdew, Burke, and Ernzerh (GGA-PBE), the GGA + U and the modified Becke-Johnson potential of GGA + U (mBJ-GGA + U) to model exchange correlation potential. The Hubbard on-site Coulomb interaction correction U is calculated by constraint local density approximation for both 4d elements Ru and Mo. For both approximations GGA + U and mBJ- GGA + U, density of states and band structure reveal that our compound has a half-metallic character. Magnetic properties show that Ru2MoSb is ferromagnetic with an integer magnetic moment of 3 mu B which is in good agreement with the Slater-Pauling rule. The half-metallicity of Ru2MoSb is stable under lattice constant changes which makes it a potential contender for spintronic applications. The negative values of the cohesion energy and the formation energy indicate that our Heusler alloy can be synthesized and stabilized experimentally.