We study the structural and electronic properties of scandium carbide ScC and niobium carbide NbC in both the sodium chloride rock salt (NaCl) and wurtzite structures by means of accurate first principles total energy calculations. The calculations were performed employing the full-potential linearized plane wave method (FP-LAPW). We used the generalized gradient approximation (GGA) of Perdew Burke and Ernzerhof for the exchange and correlation potential. Volume optimization and density of states including spin (DOS) of the systems are presented.
Tópico:
Boron and Carbon Nanomaterials Research
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6
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0
Información de la Fuente:
FuenteDiffusion and defect data, solid state data. Part B, Solid state phenomena/Solid state phenomena