Eur. Phys. J. Plus (2018) 133: 64
https://doi.org/10.1140/epjp/i2018-11889-y

Regular Article

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

¹ Department of Physics, Govt. Motilal Vigyan Mahavidyalya College, 462008 (MP), Bhopal, India
² Department of Physics, NRI Institute of Research & Technology, 462021 (MP), Bhopal, India
³ Department of Physics, S. N. P. G. College, 450001 (MP), Khandwa, India
⁴ Department of Physics, Barkatullah University, 462026 (MP), Bhopal, India

^* e-mail: vips73@yahoo.com

Received: 16 September 2017
Accepted: 18 January 2018
Published online: 19 February 2018

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 () and the anisotropic factor have been predicted. The calculated B/G and Cauchy pressure () 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, Grüneisen parameter and Debye temperature were predicted using quasi harmonic Debye approximation.