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Ab initio study of thermophysical properties of β-PbO2 under high temperature and pressure

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Abstract

We report a theoretical investigation on the finite temperature thermophysical properties of tetragonal lead dioxide (β-PbO2) material using ab initio calculations in the framework of the density functional theory within the generalized gradient approximation. The thermophysical properties for temperatures up to 600 K are determined and analyzed in detail using the quasi-harmonic Debye model. Experimentally, the β-PbO2 transforms to α-PbO2 at around 1 GPa. For that, the maximum value of pressure considered here is taken to be 1 GPa. Our findings show that the thermophysical properties of interest vary monotonically with both temperature and pressure which is consistent with previous studies of semiconducting materials. At zero pressure and temperature of 300 K, the isothermal bulk modulus and the Debye temperature are found to be around 113 GPa and 370.5 K, respectively.

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Authors and Affiliations

  1. Laboratoire des Matériaux Inorganiques, Université de M’sila, 28000, M’sila, Algérie

    Farida Bounab & Abdallah Merrouche

  2. Laboratoire Matériaux et Systèmes Electroniques (LMSE), Faculté des Sciences et de La Technologie, Université Mohamed Elbachir El Ibrahimi de Bordj Bou Arreridj, 34000, Bordj Bou Arreridj, Algérie

    Nacer-Eddine Chelali, Loubna Salik & Salah Daoud

  3. Laboratory of Materials Physics and Its Applications, University of M’sila, 28000, M’sila, Algeria

    Nadir Bouarissa

Authors
  1. Farida Bounab
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  2. Nacer-Eddine Chelali
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  3. Abdallah Merrouche
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  4. Loubna Salik
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  5. Nadir Bouarissa
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  6. Salah Daoud
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Correspondence to Nadir Bouarissa.

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Bounab, F., Chelali, NE., Merrouche, A. et al. Ab initio study of thermophysical properties of β-PbO2 under high temperature and pressure. Theor Chem Acc 140, 14 (2021). https://doi.org/10.1007/s00214-020-02713-w

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