Electronic structure, magnetic, mechanical and thermo-physical behavior of double perovskite Ba2MgOsO6

Abstract

The electronic structure, the magnetic, elasto-mechanical and thermodynamic belongings of cubic double oxide perovskites Ba2MgOsO6 have been successfully investigated within the full potential linearized augmented plane wave method (FP-LAPW), based upon the density functional theory (DFT). The structural examination reveals ferromagnetic stability and the spin polarized electronic band structure and density of states display half-metallic nature of the compound. The calculated magnetic moment was found to have an integer value of 2μ_B. From the knowledge of obtained elastic constants mechanical properties like Young’s modulus (E), shear modulus (G), Poisson ratio ( $\nu$ ) and the anisotropic factor have been predicted. The calculated B/G and Cauchy pressure ( $ C_{12}-C_{44}$ ) both portray the ductile nature of the compound. For a complete understanding of the thermo-physical behavior of vital parameters like heat capacity, thermal expansion, Gruneisen parameter and Debye temperature were predicted using quasi harmonic Debye approximation.