Consortium of Swiss Academic Libraries

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

Sahnoun, M. ; Daul, C. ; Parlebas, J. C. ; Demangeat, C. ; Driz, M.

In: The European Physical Journal B - Condensed Matter and Complex Systems, 2005, vol. 44, no. 3, p. 281-286

Université de Fribourg

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

Sahnoun, Mohammed ; Daul, Claude A. ; Parlebas, J. C. ; Demangeat, C. ; Driz, M.

In: The European Physical Journal B, 2005, vol. 44, no. 3, p. 281-286

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...

Université de Fribourg

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

Sahnoun, Mohammed ; Daul, Claude A. ; Driz, Mohamed ; Parlebas, J.C. ; Demangeat, C.

In: Computational Materials Science, 2005, vol. 33(1-3), p. 175-183

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...