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FP-LMTO calculations of the structural, elastic, thermodynamic, and electronic properties of the ideal-cubic perovskite BiGaO3

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Abstract

Using the first-principles full-potential linear muffin-tin orbital method within the local density approximation, we have studied the structural, elastic, thermodynamic, and electronic properties of the ideal-cubic perovskite BiGaO3. It is found that this compound has an indirect band gap. The valence band maximum (VBM) is located at Γ-point, whereas the conduction band minimum (CBM) is located at X-point. The pressure and volume dependences of the energy band gaps have been calculated. The elastic constants at equilibrium are also determined. We derived the bulk and shear moduli, Young’s modulus, and Poisson’s ratio. The thermodynamic properties are predicted through the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variation of the bulk modulus, heat capacities, and Debye temperature with pressure and temperature are successfully obtained.

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Authors and Affiliations

  1. Laboratoire des Matériaux Magnétiques, Faculté des Sciences exactes, Département de Physique, Université Djillali Liabès de Sidi Bel-Abbès, 22000, Sidi Bel-Abbès, Algeria

    A. Kourdassi, N. Benkhettou, M. Labair, M. Benkabou, S. Benalia & Djamel Rached

  2. Laboratoire de Physique Quantique et de Modélisation Mathématique de la Matière, (LPQ3M), Université de Mascara, 29000, Mascara, Algeria

    R. Khenata & H. Baltache

Authors
  1. A. Kourdassi
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  2. N. Benkhettou
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  3. M. Labair
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  4. M. Benkabou
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  5. S. Benalia
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  6. R. Khenata
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  8. Djamel Rached
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Correspondence to Djamel Rached.

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Kourdassi, A., Benkhettou, N., Labair, M. et al. FP-LMTO calculations of the structural, elastic, thermodynamic, and electronic properties of the ideal-cubic perovskite BiGaO3 . Braz J Phys 44, 914–921 (2014). https://doi.org/10.1007/s13538-014-0262-2

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