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

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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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Authors and Affiliations

  1. Department of Physics, Govt. Motilal Vigyan Mahavidyalya College, 462008 (MP), Bhopal, India

    Sajad Ahmad Dar

  2. Department of Physics, NRI Institute of Research & Technology, 462021 (MP), Bhopal, India

    Vipul Srivastava

  3. Department of Physics, S. N. P. G. College, 450001 (MP), Khandwa, India

    Umesh Kumar Sakalle

  4. Department of Physics, Barkatullah University, 462026 (MP), Bhopal, India

    Vanshree Parey

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  1. Sajad Ahmad Dar
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  2. Vipul Srivastava
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  3. Umesh Kumar Sakalle
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  4. Vanshree Parey
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Correspondence to Vipul Srivastava.

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Dar, S.A., Srivastava, V., Sakalle, U.K. et al. Electronic structure, magnetic, mechanical and thermo-physical behavior of double perovskite Ba2MgOsO6. Eur. Phys. J. Plus 133, 64 (2018). https://doi.org/10.1140/epjp/i2018-11889-y

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