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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

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...

Full potential calculation of structural, electronic and optical properties of KMgF₃

Sahnoun, Mohammed ; Zbiri, Mohamed ; Daul, Claude A. ; Khenata, R. ; Baltache, H. ; Driz, M.

In: Materials Chemistry and Physics, 2005, vol. 91(1), p. 185-191

A theoretical study of the structural, electronic and optical properties of KMgF₃ is presented using the full-potential linearized augmented plane wave method (FP-LAPW). In this approach, the local density approximation was used for the exchange-correlation potentials. First, we present the main features of the structural and electronic properties of this compound, where the electronic band...