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

Workshop on Processing Physic-Chemistry Advanced

物理学;化学

Espitia, M.J.R.^1 ; Ortega-López, C.^2 ; Rodriguez Martinez, J.A.^3

Universidad Distrital Francisco José de Caldas, Bogotá, Colombia^1

Universidad de Córdoba, Monteria, Colombia^2

Universidad Nacional de Colombia, Bogotá, Colombia^3

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

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/743/1/012005/pdf
DOI  :  10.1088/1742-6596/743/1/012005

来源: IOP

【 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.