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Pressure effects on electronic, elastic, and vibration properties of metallic antiperovskite PbNCa3 by ab initio calculations

Journal of Molecular Modeling volume 27, Article number: 7 (2021) Cite this article

Abstract

Ab initio computations are performed to study the structural, elastic, electronic, and vibrational characteristics of the cubic antiperovskite compound PbNCa3 under pressure up to 50 GPa. By using the generalized gradient approximation (GGA), the equilibrium structural parameters, energy band structure, density of states, elastic properties, and phonon frequencies for PbNCa3 have been examined. We have obtained some concerned feature as Young modulus and Poisson ratio for this compound using the elastic parameters. The computed elastic constant values show that PbNCa3 is stable up to 30 GPa as mechanically. To assess the stability of this compound dynamically, we have investigated the one-phonon DOS and phonon dispersion relations under pressure. Our results indicate that the calculated structural parameter values at 0 GPa are in accord with the existing data.

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Funding

This study was supported financially by the Research Center of Amasya University (Project No: FMB-BAP16-0202).

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Affiliations

  1. Physics Department, Faculty of Arts and Sciences, Amasya University, 05100, Amasya, Turkey

    Yasemin O. Ciftci & İrem O. Alp

  2. Department of Physics, Gazi University, Teknikokullar, 06500, Ankara, Turkey

    Meryem Evecen

Authors
  1. Yasemin O. Ciftci
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  2. Meryem Evecen
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  3. İrem O. Alp
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Correspondence to Yasemin O. Ciftci.

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Ciftci, Y.O., Evecen, M. & Alp, İ.O. Pressure effects on electronic, elastic, and vibration properties of metallic antiperovskite PbNCa3 by ab initio calculations. J Mol Model 27, 7 (2021). https://doi.org/10.1007/s00894-020-04656-2

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  • DOI: https://doi.org/10.1007/s00894-020-04656-2

Keywords

  • Antiperovskite
  • Elastic properties
  • Electronic structure
  • Phonon
  • Ab initio calculations