Insight into electronic structure, magnetic, mechanical and thermodynamic properties of double perovskite Ba2MgReO6: A first-principles investigation

Abstract

In the present paper, we have investigated structural, electronic, magnetic, mechanical and thermodynamic properties of cubic double perovskite oxide Ba2MgReO6 within density functional theory via full potential linearized augmented plane wave (FP-LAPW) and quasi-harmonic Debye approximation. The structural study reveals ferromagnetic phase stability. The spin polarized electronic band and density of states (DOS) presents half-metallic nature, with spin up states as metallic and spin down states as semi-conducting. The total magnetic moment was found equal to 1 μB, with a major contribution from Re atoms. The calculated values of elastic constants properly follow the mechanical stability criteria. From elastic constant values the mechanical properties such as Bulks modulus (B), Shear modulus (G), Young's modulus (Y) and anisotropic factor (A) have been calculated. The calculated B/G and Cauchy pressure (C12-C44) both characterize the material as ductile. Furthermore, the thermodynamic parameters such as heat capacity, thermal expansion, Grüneisen parameter and Debye temperature have been predicted using Debye model.