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A DFT Study on Structural, Electronic Mechanical and Thermodynamic Properties of 5f-Electron System BaAmO3

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Abstract

The structural, electronic, mechanical and thermodynamic properties of the perovskite oxide BaAmO3 have been predicted using the full-potential linearized augmented plane wave (FP-LAPW) method. The equilibrium lattice constant, bulk modulus and pressure derivative were computed using different exchange correlations. The optimization of structure was carried out in ferromagnetic, anti-ferromagnetic and non-magnetic states, and the compound was found to be stable in the ferromagnetic state. A systematic study on the band structure and density of states was accomplished using generalized gradient approximation (GGA), Hubbard approximation (GGA + U) and modified Becke–Johnson exchange potential (mBJ),and the compound was found to have a half-metallic nature in all the approximations. The calculated total spin magnetic moment was found to be 5 μ B in all the approximations used. The second-order elastic constants, Young modulus, shear modulus, Poisson ratio and anisotropic factor have also been calculated. In order to have a complete understanding of BaAmO3, the thermodynamic properties were studied in the pressure range of 0 to 40 GPa and the temperature range extending from 0 to 600 K.

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Acknowledgments

VS acknowledges MPCST, Bhopal (MP), India.

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Authors and Affiliations

  1. Department of Physics, Government Motilal Vigyan Mahavidyalya College, Bhopal, Madhya Pradesh, 462008, India

    Sajad Ahmad Dar

  2. Department of Physics, NRI Institute of Research and Technology, Bhopal, Madhya Pradesh, 462021, India

    Vipul Srivastava

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

    Umesh Kumar Sakalle

  4. School of Physics, Jiwaji University, Gwalior, Madhya Pradesh, 474011, India

    Shakeel Ahmad Khandy & Dinesh C. Gupta

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  1. Sajad Ahmad Dar
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Correspondence to Sajad Ahmad Dar or Vipul Srivastava.

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Dar, S.A., Srivastava, V., Sakalle, U.K. et al. A DFT Study on Structural, Electronic Mechanical and Thermodynamic Properties of 5f-Electron System BaAmO3 . J Supercond Nov Magn 31, 141–149 (2018). https://doi.org/10.1007/s10948-017-4181-7

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