Electronic, magnetic and optical properties of cubic double perovskites Ba2CrMoO6 and Ba2CrWO6 with (d3–d1) system

The electronic, magnetic and optical properties of cubic double perovskites Ba2CrMoO6 and Ba2CrWO6 have been studied by using full potential linear muffin-tin orbital (FP-LMTO) computational method within the local spin density approximation (LSDA) as well as taking into account the on-site Coulomb repulsive interaction in (LSDA + U) approach. The band structure results reveal a similar half-metallic (HM) ferrimagnetic (FiM) ground state in two compounds with total spin magnetic moments closed to the theoretical value (m = 2.0μB/f.u.). The LSDA and LSDA + U calculations predict an energy-gap in the spin-up bands, while a finite density of states for the spin-down bands in Ba2CrMoO6 and Ba2CrWO6. HM–FiM organizes from the ddpπ super-exchange interaction (3d-t2g3↑–O 2pπ–4d/5d-t2g1↓) in accordance with the Pauli Exclusion Principle and Goodenough–Kanamori rules. The real and imaginary parts of dielectric functions were calculated and the inter-band contributions to the optical properties have been analyzed. The HM–FiM nature with (SP = −1.0) implies a promising applications of Ba2CrMoO6 and Ba2CrWO6 materials in magnetoelectronic and spin-electronics technology.