β-FeSi2 的能带结构及光学性质的第一性原理研究
First principle study on the band structure and optical properties of β-FeSi2
利用基于第一性原理的赝势平面波方法系统地计算了β-FeSi2基态的几何结构、能带结构和光学性质。几何优化结果表明平衡时的晶格常数与实验值符合得较好；能带结构的计算表明β-FeSi2属于一种准直接带隙半导体，禁带宽度为0.74eV；计算了光学性质，给出了β-FeSi2的介电函数实部 、虚部 以及相关光学参量。
By using the first principle methods based on plane-wave pseudopotential theory，the geometric parameters, electric and optical properties ofβ-FeSi2 are investigated．The equilibrium lattice constants are in good agreement with experimental data. The calculation of band structure reveal thatβ-FeSi2 is a quasi-direct semiconductor and the band gap is 0.74eV. Optical properties have been studied and we have presented the dielectronic functions e1 and e2 .
闫万珺、谢泉
物理学晶体学
β-FeSi2，几何优化，能带结构，光学特性
β-FeSi2 geometry optimization band structure optical properties
闫万珺,谢泉.β-FeSi2 的能带结构及光学性质的第一性原理研究[EB/OL].(2006-05-16)[2025-08-16].http://www.paper.edu.cn/releasepaper/content/200605-155.点此复制
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