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Electronic structure and optical properties of TaC from the first principles calculation

  • Solid and Condensed State Physics
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Abstract.

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.

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Authors and Affiliations

  1. Département de Chimie, Université de Fribourg, Pérolles, 1700, Fribourg, Switzerland

    M. Sahnoun & C. Daul

  2. IPCMS-GEMM, UMR 7504 CNRS, 23, rue du Loess, 67034, Strasbourg Cedex 2, France

    J. C. Parlebas & C. Demangeat

  3. Laboratoire de Sciences des Matériaux, Université Djillali Liabes, DZ-22000, Sidi Bel Abbes, Algeria

    M. Driz

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  1. M. Sahnoun
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  2. C. Daul
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  3. J. C. Parlebas
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  4. C. Demangeat
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  5. M. Driz
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Correspondence to M. Sahnoun.

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Sahnoun, M., Daul, C., Parlebas, J. et al. Electronic structure and optical properties of TaC from the first principles calculation. Eur. Phys. J. B 44, 281–286 (2005). https://doi.org/10.1140/epjb/e2005-00127-2

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