Abstract
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•Cubic double perovskites Ba2CrMoO6 and Ba2CrWO6 have (d3–d1) ionic system.•The electronic, magnetic and optical properties of compounds have been studied.•Computational method of FP-LMTO has been employed in this study.•The band structures were calculated using the LSDA and LSDA+U approaches.•Similar half-metallic ferrimagnetic (HM–FiM) ground state was found.
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.