TY - JOUR
T1 - Elastic and Optical Properties of $CeO_2$ via First-Principles Calculations
AU - Li-Li Sun, Yan Cheng & Guang-Fu Ji
JO - Journal of Atomic and Molecular Sciences
VL - 2
SP - 143
EP - 151
PY - 2010
DA - 2010/01
SN - 1
DO - http://doi.org/10.4208/jams.081109.091809a
UR - https://global-sci.org/intro/article_detail/jams/8075.html
KW - density functional theory， elastic properties， optical properties， $CeO_2$
AB - <p style="text-align: justify;">The elastic and optical properties of the cubic $CeO_2$ and 
its behavior under pressure are investigated by using the 
local density approximation (LDA). The computational results 
are found in good agreement with the available experimental 
data and other theoretical results. The optical properties 
including dielectric function, absorption, reflectivity and 
refractive index are calculated and analyzed. It is found that $CeO_2$ is transparent from the partially ultra-violet to the 
visible light area and the transparence is hardly affected by 
the pressure. Furthermore, the curve of optical spectrum shifts 
to high energy area (blue shift) with increasing pressure.</p>