First principle study of spintronic properties for double perovskites Ba2XMoO6 with X=V, Cr and Mn

Cubic double perovskites Ba2XMoO6 (X=V, Cr and Mn) compounds are studied using the full potential linearized augmented plane wave (FP-LAPW) method within the frame work of density functional theory (DFT). The structural, electronic and magnetic properties are calculated by using the Generalized Gradient Approximation (GGA), GGA+U and modified Becke-Johnson mBJ-GGA. Density of States and band structure results reveal a similar half-metallic ferromagnetic ground state for Ba2CrMoO6. Whereas, a metallic ferromagnetic character is predicted for Ba2VMoO6 and a matching metallic ferromagnetic ground state is obtained for Ba2MnMoO6. The mBJ calculations yield a better energy-gap than the GGA and GGA+U methods. (C) 2015 Elsevier Ltd. All rights reserved.