中文摘要：

应用密度泛函理论的第一性原理,采用线性缀加平面波（full potential linearized augmented plane wave method,FP-LAPW）的方法计算SnO2材料的电子态密度,能带图,得出总态密度各部分分别由Sn和O原子的相应分态贡献所得。分析其光学性质,发现反射率和吸收谱等谱线的峰值与介电函数虚部峰值对应,各峰值与电子跃迁吸收有关。从理论上指出其光学性质与电子结构之间的内在关系,并与有关参考文献作比较,为以后SnO2材料的深入研究提供理论依据。

英文摘要：

The electronic structure and optical properties of Al-doped SnO2 are presented using first -principles full potential linearized augmented plane wave method （FP-LAPW）. From the calculated density of the states （DOS）, band structure and multi-optical properties, we know that the total DOS is consisted of the partial states of Sn and O atoms states. Besides the reflectivity, extinction and other optical properties are corresponding to the imaginary part of the dielectric function related to the transition of electrons. It is pointed out that there are relationships between electronic structure and optical properties in theory, and we compared them with some references, so it is hoped that our present work may inspire experimental research and theory calculation in future.