First-principles calculation of p-Zn1-xMgxO electronic structure by doping with Al and N
Al和N共掺p型Zn1-xMgxO电子结构的第一性原理计算

The first principles calculation of plane wave ultra-soft pseu-dopotential method based upon the denstiy functional theory and generalized gradient approximation have been adopted to investigate the energy band structure and electronic density of states and Mulilken charge population of Al and N codoped Zn1-xMgxO. The calculation indicates that the Al and N codoped Zn1-xMgxO has the trend of forming p-type Zn1-xMgxO.