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 - <p style="text-align: justify;">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.</p>