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First-Principles Investigation of Structural, Thermal and Transport Properties of Anatase TiO2

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Abstract

A theoretical calculation of the structural, thermal and transport properties of anatase titanium dioxide (TiO2) was investigated with the help of density functional theory and Boltzmann theory. The fully optimized structure was obtained by minimizing the total energy. The variations of the volume (V), bulk modulus (B), Debye temperature (Θ), heat capacities at constant volume (C v ) and constant pressure (C p ), entropy (S), Grüneisen parameter (γ) and thermal expansion coefficient (α) as a function of the pressure (P) and temperature (T) were all obtained and analyzed in detail. Boltzmann theory calculations have been used to evaluate important transport properties such as Seebeck coefficient (S), electrical conductivity (σ), electronic thermal conductivity (K el ) and power factor (S 2 σ) with respect to scattering time (τ) as a function of chemical potential (μ).

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Acknowledgement

The authors are grateful to Professors S. Alleg and S. Ghemidh, from Faculty of Sciences, University of Annaba, Algeria, for valuable discussion and comments.

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Authors and Affiliations

  1. Laboratoire de Physique de la Matière condensée, Faculté des Sciences de Tunis, University of Tunis El␣Manar, 2092, Tunis, Tunisia

    Wafa Naffouti, Tarek Ben Nasr & Najoua Kamoun-Turki

  2. Laboratoire de Physique des Rayonnements, Département de Physique, Faculté des Sciences, Université de Annaba, Annaba, Algeria

    Hocine Meradji

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  1. Wafa Naffouti
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  2. Tarek Ben Nasr
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  3. Hocine Meradji
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  4. Najoua Kamoun-Turki
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Correspondence to Wafa Naffouti.

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Naffouti, W., Ben Nasr, T., Meradji, H. et al. First-Principles Investigation of Structural, Thermal and Transport Properties of Anatase TiO2 . J. Electron. Mater. 45, 5096–5103 (2016). https://doi.org/10.1007/s11664-016-4713-0

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  • DOI: https://doi.org/10.1007/s11664-016-4713-0

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