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Electronic structure, mechanical and thermodynamic properties of BaPaO3 under pressure

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Abstract

Density functional theory (DFT)-based investigations have been put forward on the elastic, mechanical, and thermo-dynamical properties of BaPaO3. The pressure dependence of electronic band structure and other physical properties has been carefully analyzed. The increase in Bulk modulus and decrease in lattice constant is seen on going from 0 to 30 GPa. The predicted lattice constants describe this material as anisotropic and ductile in nature at ambient conditions. Post-DFT calculations using quasi-harmonic Debye model are employed to envisage the pressure-dependent thermodynamic properties like Debye temperature, specific heat capacity, Grüneisen parameter, thermal expansion, etc. Also, the computed Debye temperature and melting temperature of BaPaO3 at 0 K are 523 K and 1764.75 K, respectively.

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Acknowledgements

One of the authors, A. Laref, wants to acknowledge the “Research Center of Female Scientific and Medical Colleges”, Deanship of Scientific Research, King Saud University for financial support.

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Authors and Affiliations

  1. Department of Physics, Islamic University of Science and Technology, Awantipora, Jammu, Kashmir, 192122, India

    Shakeel Ahmad Khandy

  2. Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior, MP, 474011, India

    Shakeel Ahmad Khandy & Dinesh C. Gupta

  3. Department of Physics, Jamia Millia Islamia, New Delhi, 110025, India

    Ishtihadah Islam

  4. Department of Physics, College of Science, King Saud University, Riyadh, Saudi Arabia

    Amel Laref

Authors
  1. Shakeel Ahmad Khandy
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  2. Ishtihadah Islam
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  3. Dinesh C. Gupta
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  4. Amel Laref
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Correspondence to Shakeel Ahmad Khandy.

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Khandy, S.A., Islam, I., Gupta, D.C. et al. Electronic structure, mechanical and thermodynamic properties of BaPaO3 under pressure. J Mol Model 24, 131 (2018). https://doi.org/10.1007/s00894-018-3666-z

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  • DOI: https://doi.org/10.1007/s00894-018-3666-z

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