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Cite this article as: 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.(原子与分子物理学报), 2020, 37: 127 (in Chinese)
Thermal effect on electronic and optical properties of tP10-FeB4
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Key Words   Optical properties, electronic properties, tP10-FeB4, first principles
Author NameAffiliationE-mail
Dong Ming-Hui Qilu Institute of Technology dongmh_tyut@163.com 
Yuan Guang-Ming 齐鲁理工学院  
Yin Tian-Tian 齐鲁理工学院  
Zhang Cai-Li 太原理工大学  
    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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