Electronic and optical properties of semiconducting iron disilicide
Electronic and optical properties of semiconducting iron disilicide
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DOI：
10.1016/s0022-2313(98)00159-8
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发表时间：
1998-12
影响因子：
3.6
通讯作者：
A. Filonov;V. Borisenko;W. Henrion;H. Lange
中科院分区：
文献类型：
--
作者：
A. Filonov;V. Borisenko;W. Henrion;H. Lange
在严格的 LDA 方案中，通过 LMTO 方法计算 β-FeSi2 的电子特性，其中包括相关效应和交换效应，揭示了该材料能带结构的新的有趣细节。我们得出结论：β-FeSi2 是一种准直接半导体。在对半导体二硅化铁的理论和实验带间光谱进行直接扩展比较的基础上，可以得出LDA框架中在费米能上下5eV的扩展能量范围内对电子和光学性质的正确描述的结论。理论上预测β-FeSi2 的光学性质会出现各向异性效应。
Calculations of electronic properties of β-FeSi2by the LMTO method within the strict LDA scheme with correlation and exchange effects included have revealed new interesting details of the band structure of this material. We conclude that β-FeSi2is a quasi-direct semiconductor. On the basis of direct extended comparison of theoretical and experimental interband optical spectra of semiconducting iron disilicide, one may conclude on the correct description of the electronic and optical properties in the framework of LDA in the extended energy range up to 5eV below and above the Fermi energy. Anisotropy effects have been theoretically predicted to occur in the optical properties of β-FeSi2.