International Journal of Thermophysics

, Volume 33, Issue 12, pp 2339–2350 | Cite as

Full-Potential Calculation of Structural, Electronic, and Thermodynamic Properties of Fluoroperovskite \(\text{ CsMF}_{3}\) (M = Be and Mg)

  • M. Harmel
  • H. Khachai
  • A. Ameri
  • N. Baki
  • A. Haddou
  • M. Khalfa
  • B. Abbar
  • S. Bin Omran
  • G. Uğur
  • Ş. Uğur
  • R. Khenata
Article
First Online:
Received:
Accepted:

Abstract

The structural and electronic properties of the cubic fluoroperoveskite \(\text{ CsBeF}_{3}\) and \(\text{ CsMgF}_{3}\) have been investigated using the full-potential-linearized augmented plane wave method within the density functional theory. The exchange-correlation potential was treated with the local density approximation and the generalized gradient approximation. The calculations of the electronic band structures show that \(\text{ CsBeF}_{3 }\) has an indirect bandgap, whereas \(\text{ CsMgF}_{3}\) has a direct bandgap. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the effect of pressure \(P\) and temperature \(T\) on the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature, and the heat capacity for \(\text{ CsBeF}_{3}\) and \(\text{ CsMgF}_{3}\) compounds are investigated for the first time.

Keywords

Density functional theory (DFT) Electronic properties   Fluoroperoveskite Thermodynamic properties 

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Copyright information

© Springer Science+Business Media New York 2012

Authors and Affiliations

  • M. Harmel
    • 1
  • H. Khachai
    • 2
    • 1
  • A. Ameri
    • 1
  • N. Baki
    • 1
  • A. Haddou
    • 1
    • 2
  • M. Khalfa
    • 1
  • B. Abbar
    • 3
  • S. Bin Omran
    • 4
  • G. Uğur
    • 5
  • Ş. Uğur
    • 5
  • R. Khenata
    • 6
  1. 1.Département de Physique, Faculté des SciencesUniversité Djillali LiabèsSidi Bel AbbèsAlgeria
  2. 2.Applied Materials Laboratory, Electronics DepartmentDjillali Liabes University of Sidi Bel-AbbesSidi Bel AbbèsAlgeria
  3. 3.Laboratoire de Modélisation et Simulation en Sciences des Matériaux, Physics DepartmentDjillali Liabès University of Sidi Bel-AbbèsSidi Bel AbbèsAlgeria
  4. 4.Department of Physics and AstronomyFaculty of Science, King Saud UniversityRiyadhSaudi Arabia
  5. 5.Department of Physics, Faculty of SciencesGazi UniversityAnkaraTurkey
  6. 6.Laboratoire de Physique Quantique et de Modélisation Mathématique de la matière (LPQ3M)Université de MascaraMascaraAlgeria

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