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基于平面波赝势密度泛函理论,分别采用GGA,LDA,B3LYP和PBE0方法研究了金红石型SnO2的结构、电学和光学性质。计算结果表明,采用GGA和LDA超软赝势计算的性质接近,采用GGA和LDA模守恒赝势计算结果类似,采用B3LYP和PBE0方法计算的性质相似。采用B3LYP和PBE0方法计算的带隙相比较采用GGA和LDA模守恒赝势更接近于实验数据,而采用GGA和LDA超软赝势计算的带隙最小。尽管采用不同方法计算的SnO2带隙差距很大,但是计算的态密度和光学性质曲线基本相似,仅仅在数值上有些区别。从计算分析结果来看,采用B3LYP和PBE0方法计算金红石型SnO2的结构、电学和光学性质比其他方法更接近实验值。
Based on the pseudo-density functional theory of plane wave, the structures, electrical and optical properties of rutile SnO2 were studied by using GGA, LDA, B3LYP and PBE0 methods respectively. The calculated results show that the properties calculated by super-soft pseudopotential using GGA and LDA are close to each other, and the calculated results are similar with the conservative pseudopotential using GGA and LDA modes. The calculated results are similar with the B3LYP and PBE0 methods. The band gap calculated by B3LYP and PBE0 methods is closer to the experimental data than the GGA and LDA modes, whereas GGA and LDA pseudoscales have the lowest band gap. Although calculated using different methods, there is a large gap between the SnO2 bandgap, but the calculated density of states and optical properties are basically similar, only some differences in value. From the results of calculation and analysis, the structure of rutile SnO2 is calculated by B3LYP and PBE0 methods. The electrical and optical properties are much closer to the experimental values than other methods.