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

  • Sajad Ahmad Dar
  • Vipul SrivastavaEmail author
  • Umesh Kumar Sakalle
  • Vanshree Parey
Regular Article

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, Grüneisen parameter and Debye temperature were predicted using quasi harmonic Debye approximation.

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Copyright information

© Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • Sajad Ahmad Dar
    • 1
  • Vipul Srivastava
    • 2
    Email author
  • Umesh Kumar Sakalle
    • 3
  • Vanshree Parey
    • 4
  1. 1.Department of PhysicsGovt. Motilal Vigyan Mahavidyalya CollegeBhopalIndia
  2. 2.Department of PhysicsNRI Institute of Research & TechnologyBhopalIndia
  3. 3.Department of PhysicsS. N. P. G. CollegeKhandwaIndia
  4. 4.Department of PhysicsBarkatullah UniversityBhopalIndia

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