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采用基于密度泛函理论(DFT)的总体能量平面波超软赝势法,对Mg,Zn,Cd掺杂InN的32原子超原胞体系进行了几何结构优化,从理论上给出了掺杂和非掺杂体系的晶体结构参数,其中非掺杂体系的理论值与实验值符合很好.计算了掺杂InN晶体的结合能,总体态密度、集居数,差分电荷密度,并对此做了细致的分析.计算结果表明,相对于Zn和Cd,MgIn在InN中的溶解度会更大,并能提供更多的空穴态,非常有利于InN的p型掺杂.
The geometrical structure of the 32 atomic supemalloys system of Mg, Zn and Cd doped InN was optimized by using the general energy plane wave ultra soft pseudopotential method based on the density functional theory (DFT). The doping and Non-doped system of crystal structure parameters, in which non-doped system theoretical and experimental values in good agreement with the calculation of the doped InN crystal binding energy, the total density of states, the number of population, differential charge density, and do this The detailed analysis shows that the solubility of MgIn in InN is larger than that of Zn and Cd, and it can provide more hole states and is very favorable for the p-type doping of InN.