【摘要】 采用基于密度泛函理论的赝势平面波方法研究了金属元素Mg掺杂GaN的结构及电子结构性质.计算金属Mg分别替换Ga和N原子后体系的结合能,得到Mg原子更容易替换Ga原子,与他人的结果一致.掺杂后晶格常数a和c反而略有增大,并且高压下的情况是类似的.Mg掺杂后GaN电子结构显示掺杂使得GaN带隙略有增加,压强从0增加到20GPa,掺杂前后带隙值分别增大约39.1%和38.4%.更多还原

【Abstract】 The structure and electronic structure properties of GaN doped with Mg are studied by planewave pseudopotential density functional theory method.By calculating the binding energy of systems with Mg replacing the Ga and N atoms respectively,it is easier for Mg atoms to replace the Ga atoms,which is consistent with the results of others.The lattice constants aand c are slightly increased after doping,and the case under high pressure is similar.With the pressure increasing from 0 to 20 GPa,the band gaps of the GaN and the doped-GaN increase by about 39.1% and 38.4%,respectively.更多还原