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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...