Electronic structure and optical properties of TaC from the first principles calculation
Département de Chimie, Université de Fribourg,
Pérolles, 1700 Fribourg, Switzerland
2 IPCMS-GEMM, UMR 7504 CNRS, 23, rue du Loess, 67034 Strasbourg, Cedex 2, France
3 Laboratoire de Sciences des Matériaux, Université Djillali Liabes, DZ-22000 Sidi Bel Abbes, Algeria
Corresponding author: a firstname.lastname@example.org
Published online: 28 April 2005
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.
PACS: 71.15.Ap – Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.). / 74.25.Jb – Electronic structure. / 74.25.Gz – Optical properties.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005