DFT applied to the study of carbon-doped zinc-blende (cubic) GaN

[摘要] Employing first principles within the framework of density functional theory, the structural properties, electronic structure, and magnetism of C-doped zincblende (cubic) GaN were investigated. The calculations were carried out using the pseudopotential method, employed exactly as implemented in Quantum ESPRESSO code. For GaC0.0625N0.9375concentration, a metallic behavior was found. This metallic property comes from the hybridization and polarization of C-2p states and their neighboring N-2p and G-4p states.

[发布机构] Universidad Distrital Francisco José de Caldas, Bogotá, Colombia^1;Universidad de Córdoba, Monteria, Colombia^2;Universidad Nacional de Colombia, Bogotá, Colombia^3

[效力级别] 化学

[关键词] C-doped;First principles;Metallic behaviors;Metallic properties;Pseudopotential method;Zinc-blende