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Ferromagnetic Phase Stability, Magnetic, Electronic, Elasto-Mechanical and Thermodynamic Properties of BaCmO3 Perovskite Oxide

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Abstract

The structural, electronic, elasto-mechanical and thermodynamic properties of cubic ABO3 perovskites BaCmO3 has been successfully calculated within density functional theory via full potential linearized augmented plane wave. The structural study divulges ferromagnetic stability for the compound. For the precise calculation of electronic and magnetic properties a generalized gradient approximation (GGA), and a Hubbard approximation (GGA + U), (modified Becke Johnson approximation) mBJ have been incorporated. The electronic study portrays the half-metallic nature for the compound in all the approximations. The calculated magnetic moment with different approximations was found to be large and with an integer value of 6 μb, this integer value of magnetic moment also proves the half-metallic nature for BaCmO3. The calculated elastic constants have been used to predict mechanical properties like the Young modulus (Y), the Shear modulus (G) and the Poisson ratio (ν). The calculated B/G and Cauchy pressure (C12-C44) present the brittle nature for BaCmO3. The thermodynamic parameters like heat capacity, thermal expansion, and Debye temperature have been calculated and examined in the temperature range of 0 K to 700 K and pressure between 0 GPa and 40 GPa. The melting temperature was also calculated and was found to be 1847 ± 300 K.

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Authors and Affiliations

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

    Sajad Ahmad Dar

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

    Vipul Srivastava

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

    Umesh Kumar Sakalle

  4. Department of Physics, Barkatullah University, Bhopal, 462026, MP, 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. Ferromagnetic Phase Stability, Magnetic, Electronic, Elasto-Mechanical and Thermodynamic Properties of BaCmO3 Perovskite Oxide. J. Electron. Mater. 47, 3809–3816 (2018). https://doi.org/10.1007/s11664-018-6251-4

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  • DOI: https://doi.org/10.1007/s11664-018-6251-4

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