Journal article

Full potential calculation of structural, electronic and optical properties of KMgF₃

  • Sahnoun, Mohammed Department of Chemistry, University of Fribourg, Switzerland
  • Zbiri, Mohamed Department of Chemistry, University of Fribourg, Switzerland
  • Daul, Claude Department of Chemistry, University of Fribourg, Switzerland
  • Khenata, R. Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, Algeria
  • Baltache, H. Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, Algeria
  • Driz, Mohamed Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, Algeria
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    18.12.2004
Published in:
  • Materials Chemistry and Physics. - 2005, vol. 91, no. 1, p. 185-191
English A theoretical study of the structural, electronic and optical properties of KMgF₃ is presented using the full-potential linearized augmented plane wave method (FP-LAPW). In this approach, the local density approximation was used for the exchange-correlation potentials. First, we present the main features of the structural and electronic properties of this compound, where the electronic band structure shows that the fundamental energy gap is indirect. The contribution of the different bands was analysed from the total and partial density of states curves. The different interband transitions have been determined from the imaginary part of the dielectric function. The results are compared with previous calculations and with experimental measurements. The present work also deals with the behaviour of electronic properties, namely, the energy band gaps, and the valence bandwidth of KMgF₃ subject of hydrostatic pressures up to 30 GPa.
Faculty
Faculté des sciences et de médecine
Department
Département de Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/299627
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