First principles study of structural, elastic, mechanical and electronic properties of nitrogen-doped cubic diamond

摘要: We report the structural, elastic, mechanical and electronic properties of nitrogen (N)-doped cubic diamond up to 25%N doping concentrations in steps 5%N dopant. Our calculations were performed with generalized gradient approximation functional density theory Perdew–Burke–Ernzerhof exchange–correlation energy through virtual crystal approximation. Cubic shows a structural stability 15%N it becomes instable above this dopant concentration. The changes for typical elastic constants, bulk, shear Young’s moduli, Poisson ratio, anisotropy, Pugh Kleinman parameter band structures vs. applied percentages also evaluated. obtained results these parameters found be strictly dependent on Although is well-known insulator, displays metallic character even under keeps trend higher concentrations.