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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 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
FP-LAPW + lo
elastic constants
electronic band structure
transition metals
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 approximation (GGA) for the exchange and correlation potential. The calculated electronic structure, total energies, and equilibrium lattice constants are determined for the NaCl structure of TaC and TaN, and these results are discussed in terms of the nature of bonding found in these compounds. In both tantalum compounds studied the Ta 5d-like and N(C) 2p-like states are strongly hybridized. The values of the lattice constants, bulk moduli, and elastic constants have been calculated and are in reasonable agreement with experiment and other theoretical works.
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/299640
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