Abstract
The crystal, electronic, magnetic and optical properties of the Sr2CaOsO6 double perovskite compounds have been investigated in this work, using density functional theory as implemented in the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method, employing the Generalized Gradient Approximation (GGA-PBE), GGA + U (Hubbard Coulomb correction) and GGA plus Trans-Blaha-modified Becke–Johnson (TB-mBJ-GGA) as the exchange correlation. According to the structural results, the lattice parameter is in agreed well with the previous experimental data. Spin polarization calculations has shown half-metallic behavior with ferrimagnetic ground state coupling for Ca and Os spins for Sr2CaOsO6 compound. Our calculated electronics results within the TB-mBJ-GGA show that our studied material has direct half-metalic (HM) gaps energy in (Γv-ΓC) directions with a value equal 2.08 eV and net magnetic moment of 2.000μB. The most contribution of total magnetic moment is by Osmium atom. For optical properties, it can be concluded that Sr2CaOsO6 material has a high absorption and can be used in future Spintronics and Optoelectronic applications in a large energy range of the light spectrum which extends from visible to ultraviolet.
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