Ab-initio DFT based investigation of double perovskite oxide Ba2CdOsO6 with cubic structure

Abstract

Electronic structure, magnetic, mechanical and thermodynamic properties of perovskites oxide Ba2CdOsO6 have been calculated within well know density functional theory via full potential linearized augmented plane wave (FP-LAPW) method. The structural study discloses ferromagnetic phase stability with a magnetic moment equal to integer value of 2 μB. The spin polarized band structure and density of states present half-metallic nature for the compound. The mechanical stability has also been determined by the estimation of elastic constants. From the calculated elastic constants mechanical properties like Shear modulus (G), Youngs modulus (Y) Poisson ratio (ν), anisotropic factor (A) etc have been estimated. The calculated Pugh's ratio and Cauchy pressure both characterize this material as ductile. The effect of pressure and temperature on thermodynamic properties like heat capacity, thermal expansion, Grüneisen parameter and Debye temperature have been analyzed via quasi harmonic Debye model.