Journal article

FP-LAPW investigation of electronic structure of TaN and TaC compounds

  • Sahnoun, Mohammed Department of Chemistry, University of Fribourg, Switzerland - Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, Algeria
  • Daul, Claude A. Department of Chemistry, University of Fribourg, Switzerland
  • Driz, Mohamed Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, Algeria
  • Parlebas, J.C. IPCMS-GEMM, UMR 7504 CNRS, Strasbourg, France
  • Demangeat, C. IPCMS-GEMM, UMR 7504 CNRS, Strasbourg, France
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    05.01.2005
Published in:
  • Computational Materials Science. - 2005, vol. 33(1-3), p. 175-183
English We study the structural and electronic properties of tantalum compounds, i.e. TaC and TaN, by means of accurate first principle total energy calculations using the full-potential linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method. The calculations are based on density functional theory and we use the local density approximation (LDA) as well as the generalized gradient... Show more…
Faculty
Faculté des sciences
Department
Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/299640