First-Principles Calculations of the Electronic Structures and Optical Properties of Mg- and Sr-Doped $CaF_2$
Year: 2014
Author: Fang Peng, Yu-Feng Peng, Guang Zheng, Cong-Cong Zhai
Journal of Atomic and Molecular Sciences, Vol. 5 (2014), Iss. 2 : pp. 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.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.072813.091013a
Journal of Atomic and Molecular Sciences, Vol. 5 (2014), Iss. 2 : pp. 110–122
Published online: 2014-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 13
Keywords: density functional theory electronic structure optical property dope.