In this paper, the plane wave ultra-soft pseudopotential method was performed to analyze the effect of neutral Zn vacancy (V[Formula: see text]) and O vacancy (V[Formula: see text]) on the electronic and magnetic properties of Mn-doped ZnO systems. In a [Formula: see text] ZnO:Mn supercell, the sites of V[Formula: see text] and V[Formula: see text] were set as nearest neighbor, next nearest neighbor and far nearest neighbor relative to Mn site, respectively. The results indicated that V[Formula: see text] is easier to be produced than V[Formula: see text] in the ZnO:Mn system, and both kinds of defects are more likely to be generated in the nearest neighbor of Mn site. Meanwhile, the ZnO:Mn-V[Formula: see text] system is p-type conductive. The farther the distance between V[Formula: see text] and Mn, the better the conductivity of the system. Contrary to V[Formula: see text], the ZnO:Mn-V[Formula: see text] system is n-type conductive. The farther the distance between V[Formula: see text] and Mn, the worse the conductivity of the system. Furthermore, the ZnO:Mn systems containing neutral V[Formula: see text] or V[Formula: see text] are both likely to be in antiferromagnetic phase. However, the presence of V[Formula: see text] will enhance the possibility, while V[Formula: see text] will weaken it.

中文翻译：

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天然空位缺陷对ZnO:Mn体系电学和磁学性质的影响

本文采用平面波超软赝势法，分析了中性Zn空位（V[公式：见文]）和O空位（V[公式：见文]）对电学和磁学性质的影响。 Mn掺杂的ZnO系统。在[公式：见正文] ZnO:Mn 超晶胞中，V[公式：见正文]和 V[公式：见正文]的位点分别设置为相对于 Mn 位点的最近邻、次近邻和远近邻. 结果表明，在ZnO:Mn体系中，V[公式：见正文]比V[公式：见正文]更容易产生，并且这两种缺陷都更容易在Mn位点的最近邻处产生。同时，ZnO:Mn-V[公式：见正文]系统是p型导电的。V[公式：见正文]与Mn的距离越远，体系的导电性越好。与 V[公式：见正文]相反，ZnO:Mn-V[公式：见正文]系统是 n 型导电的。V[公式：见正文]与Mn的距离越远，体系的导电性越差。此外，含有中性 V[公式：见文本]或 V[公式：见文本]的 ZnO:Mn 系统都可能处于反铁磁相。但是，V[Formula: see text] 的存在会增强这种可能性，而 V[Formula: see text] 会削弱它。