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引用本文格式: Dong Ming-Hui,Wang Xue-Wen,Yuan Guang-Ming,Zhang Cai-Li. The influence of pressure on electronic and optical properties of tP10-FeB4 [J]. J. At. Mol. Phys., 2019, 36: 805 (in Chinese) [董明慧,王学文,苑光明,张彩丽. 应力效应对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, 2019, 36: 805]
 
应力效应对tP10-FeB4的电子结构与光学性质的影响
The influence of pressure on electronic and optical properties of tP10-FeB4
摘要点击 164  全文点击 52  投稿时间:2018-12-16  修订日期:2019-01-03
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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   国家自然科学基金
作者单位E-mail
董明慧 齐鲁理工学院 dongmh_tyut@163.com 
王学文 齐鲁理工学院  
苑光明 齐鲁理工学院  
张彩丽 太原理工大学  
中文摘要
    由于具有高强度、超硬度、良好的热稳定性和半导体性质等特点,tP10-FeB4可以在高温、高压的条件下使用,所以本文采用密度泛函理论,深入研究高压下tP10-FeB4的电子结构和吸收系数、反射率、折射率等光学性质并得出了如下几点结论:随着压强的增大,电子的重叠增大,进而导致轨道杂化、能带宽度变宽,压缩带隙。tP10-FeB4的价带顶部和导带底部主要由Fe的3d、B的2p和2s轨道构成。tP10-FeB4在紫外区间有良好的吸收谱,是潜在的紫外吸收材料。而在可见光区吸收较小且对可见光的折射率比较大,因此可以考虑用于制作光导纤维。
英文摘要
    Because of desirable characteristics such as higher strength, outstanding hardness, good thermal, semiconductive properties, and so on, FeB4 is often used in high pressure and temperature conditions. Based on density functional theory, the electronic and dielectric function, absorption, reflectivity and refractive index of tP10-FeB4 were studied. The results suggest that the width of energy band of tP10-FeB4 get narrow because of the overlap of electrons at higher pressure range, which increases the hybridization of valence electrons. The top of valence band, bottom of conduction band is dominated by Fe-3d, B-2p and B-2s states. In the ultraviolet region, tP10-FeB4 reveals well absorption properties which could be used as selective ultraviolet absorption materials. Because of the high refractive index, low absorption coefficient in the visible-light region, it could be a potential material used as optical fibre.

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