A combined DFT, DFT + U and mBJ investigation on electronic structure, magnetic, mechanical and thermodynamics of double perovskite Ba_2ZnOsO_6

摘要

First successful ab initio calculations on electronic structure, magnetic, elasto-mechanical and thermodynamic properties of cubic double perovskite oxide Ba2ZnOsO6 has been effectively calculated within density functional theory via full potential linearized augmented plane wave (FP-LAPW) method. The structural investigation exposes the ferromagnetic phase stability of the compound. The spin polarized electronic and magnetic properties were calculated within generalized gradient approximation (GGA), Hubbard approximation (GGA U), mBJ (modified Becke-Johnson approximation). The electronic profile establishes half-metallic nature for the compound. The calculated total spin magnetic moment was found equal to 2 mu(B). The elastic constants have been calculated and used to predict mechanical stuffs like Shear modulus (G) Poisson ratio (nu) and anisotropic factor (A). The calculated B/G and Cauchy pressure (C-12-C-44) both characterize the material as brittle. The thermodynamic parameters like heat capacity and Debye temperature have also been predicted in the temperature range of 0 K-1000 K.