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...
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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...
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