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引用本文格式: Dong Ming-Hui,Yuan Guang-Ming,Yin Tian-Tian,Zhang Cai-Li. Thermal effect on electronic and optical properties of tP10-FeB4 [J]. J. At. Mol. Phys., 2020, 37: 127 (in Chinese) [董明慧,苑光明,尹田田,张彩丽. 热效应对tP10-FeB4的电子结构与光学性质的影响 [J]. 原子与分子物理学报, 2020, 37: 127]
 
热效应对tP10-FeB4的电子结构与光学性质的影响
Thermal effect on electronic and optical properties of tP10-FeB4
摘要点击 97  全文点击 26  投稿时间:2019-01-09  修订日期:2019-01-27
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DOI编号   
中文关键词   光学性质,电子结构,tP10-FeB4,第一性原理
英文关键词   Optical properties, electronic properties, tP10-FeB4, first principles
基金项目   
作者单位E-mail
董明慧 齐鲁理工学院 dongmh_tyut@163.com 
苑光明 齐鲁理工学院  
尹田田 齐鲁理工学院  
张彩丽 太原理工大学  
中文摘要
    本文采用密度泛函理论,深入研究了温度对tP10-FeB4的电子结构和吸收系数、反射率等光学性质并得出了如下几点结论: tP10-FeB4的价带顶部和导带底部主要由Fe的3d和B的2p轨道构成。随着温度的升高,带隙略微减小, 其吸收谱和反射谱出现红移,这与带隙的变化规律一致。tP10-FeB4在紫外区间有良好的吸收谱,是潜在的紫外吸收材料。
英文摘要
    In this paper, the electronic structure, absorption coefficient and reflectivity index of tP10-FeB4 at different temperatures were calculated by density functional theory (DFT), and the conclusions are obtained in the following. The valence band maximum (VBM) and conduction band minimum (CBM) of tP10-FeB4 are mainly composed of Fe-3d and B-2p electronic states. What’s more, with the increase of temperature, the redshift phenomenon appears in absorption spectrum and reflectivity spectrum, which is consistent with the band gap width change regulation. Finally, in the ultraviolet region, tp10-FeB4 has a good absorption spectrum and is a kind of potential ultraviolet absorption material.

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