本项目拟利用基于密度泛函的第一性原理方法对低价非磁性金属（K、Na、Mg和Zn）掺杂SnO2三维和二维体系的磁学和光学性能进行理论计算研究。为避免传统密度泛函方法对形成能计算的缺点，本项目在结合GGA近似、HSE06杂化泛函和GW近似的基础上，通过价带宽度修正计算缺陷体系形成能和跃迁能级的准确数据，并分析掺杂原子的占位规律及其对体系磁相互作用和光学行为的影响机制。本项目希望通过上述理论计算研究进一步完善空穴掺杂氧化物d0铁磁性的理论模型，为设计具有优良品质的稀磁半导体氧化物材料提供理论指导。

The magnetic and optical properties of 3-dimensional and 2-dimensional SnO2 doped with non-magnetic low valence metal elements (K, Na, Mg, and Zn) will be investigated with first principles calculations based on the density functional theory (DFT). To avoid the shortcoming of conventional DFT calculations, the valence band width correction, which combining the PBE, HSE06 and GW methods, will be used to calculate the accurate formation energy and transition level of defect system. And the effect of doping atom position on the magnetic interaction and optical behavior will also be investigated. We hope that the d0 ferromagnetism model could be improved with the above theoretical investigations, and the theoretical guidance could be provided for designing diluted magnetic oxide semiconductors with good qualities.