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