Volume 5, Issue 2
First-Principles Calculations of the Electronic Structures and Optical Properties of Mg- and Sr-Doped $CaF_2$

Fang Peng, Yu-Feng Peng, Guang Zheng & Cong-Cong Zhai

J. At. Mol. Sci., 5 (2014), pp. 110-122.

Published online: 2014-05

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  • Abstract

Based on the density functional theory (DFT), the first-principles methods are used to study and compare the electronic structures and optical properties of Mg-, Sr-doped $CaF_2$ systems with those of $CaF_2$ bulk in detail. In contrast to $CaF_2$ bulk, the band gaps of doped systems become narrower and the new peaks of density states appear. The orbital interactions between $Mg,$ $Sr$ atoms and $Ca$ atom are enhanced near the Fermi level, besides, the doped systems all show single dielectric properties and their absorption coefficients for ultraviolet light are reduced greatly, for $Ca_7SrF_{16}$ system, there is a small absorption peak at 25.44 eV. Compared with $CaF_2$ bulk, doped systems have much lower extinction coefficients and much higher light transmittance in the ultraviolet region. In addition, their reflection and loss peaks all display red shift and the peak value reduce.

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@Article{JAMS-5-110, author = {Peng , FangPeng , Yu-FengZheng , Guang and Zhai , Cong-Cong}, title = {First-Principles Calculations of the Electronic Structures and Optical Properties of Mg- and Sr-Doped $CaF_2$}, journal = {Journal of Atomic and Molecular Sciences}, year = {2014}, volume = {5}, number = {2}, pages = {110--122}, abstract = {

Based on the density functional theory (DFT), the first-principles methods are used to study and compare the electronic structures and optical properties of Mg-, Sr-doped $CaF_2$ systems with those of $CaF_2$ bulk in detail. In contrast to $CaF_2$ bulk, the band gaps of doped systems become narrower and the new peaks of density states appear. The orbital interactions between $Mg,$ $Sr$ atoms and $Ca$ atom are enhanced near the Fermi level, besides, the doped systems all show single dielectric properties and their absorption coefficients for ultraviolet light are reduced greatly, for $Ca_7SrF_{16}$ system, there is a small absorption peak at 25.44 eV. Compared with $CaF_2$ bulk, doped systems have much lower extinction coefficients and much higher light transmittance in the ultraviolet region. In addition, their reflection and loss peaks all display red shift and the peak value reduce.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.072813.091013a}, url = {http://global-sci.org/intro/article_detail/jams/8314.html} }
TY - JOUR T1 - First-Principles Calculations of the Electronic Structures and Optical Properties of Mg- and Sr-Doped $CaF_2$ AU - Peng , Fang AU - Peng , Yu-Feng AU - Zheng , Guang AU - Zhai , Cong-Cong JO - Journal of Atomic and Molecular Sciences VL - 2 SP - 110 EP - 122 PY - 2014 DA - 2014/05 SN - 5 DO - http://doi.org/10.4208/jams.072813.091013a UR - https://global-sci.org/intro/article_detail/jams/8314.html KW - density functional theory, electronic structure, optical property, dope. AB -

Based on the density functional theory (DFT), the first-principles methods are used to study and compare the electronic structures and optical properties of Mg-, Sr-doped $CaF_2$ systems with those of $CaF_2$ bulk in detail. In contrast to $CaF_2$ bulk, the band gaps of doped systems become narrower and the new peaks of density states appear. The orbital interactions between $Mg,$ $Sr$ atoms and $Ca$ atom are enhanced near the Fermi level, besides, the doped systems all show single dielectric properties and their absorption coefficients for ultraviolet light are reduced greatly, for $Ca_7SrF_{16}$ system, there is a small absorption peak at 25.44 eV. Compared with $CaF_2$ bulk, doped systems have much lower extinction coefficients and much higher light transmittance in the ultraviolet region. In addition, their reflection and loss peaks all display red shift and the peak value reduce.

Fang Peng, Yu-Feng Peng, Guang Zheng & Cong-Cong Zhai. (1970). First-Principles Calculations of the Electronic Structures and Optical Properties of Mg- and Sr-Doped $CaF_2$. Journal of Atomic and Molecular Sciences. 5 (2). 110-122. doi:10.4208/jams.072813.091013a
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