Electronic structure and optical properties of TaC from the first principles calculation
- Sahnoun, Mohammed Département de Chimie, Université de Fribourg, Switzerland
- Daul, Claude Département de Chimie, Université de Fribourg, Switzerland
- Parlebas, J. C. IPCMS-GEMM, UMR 7504 CNRS, Strasbourg, France
- Demangeat, C. IPCMS-GEMM, UMR 7504 CNRS, Strasbourg, France
- Driz, M. Laboratoire de Sciences des Matériaux, Université Djillali Liabes, Sidi Bel Abbes, Algeria
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28.04.2005
Published in:
- The European Physical Journal B. - 2005, vol. 44, no. 3, p. 281-286
English
The electronic and optical properties of tantalum carbide TaC have been calculated using the full-potential linearized augmented-plane-wave method within the local density approximation scheme for the exchange-correlation potential. We find that the optical spectra can be extremely sensitive to the Brillouin zone sampling. The influence of relativistic effects on the dielectric function is investigated. It is shown that the scalar-relativistic correction is much more important than spin-orbit coupling. Our results are found to be in good agreement with the available experimental data. The determinant role of a band structure computation with respect to the analysis of optical properties is discussed.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 5521
- DOI 10.1140/epjb/e2005-00127-2
- Persistent URL
- https://folia.unifr.ch/unifr/documents/300068
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