Performance of cubic ZrO2 doped CeO2: First-principles investigation on elastic, electronic and optical properties of
Ce1−xZrxO2

Dong Tian, Chunhua Zeng∗, Hua Wang∗, Hongchun Luo, Xianming Cheng, Chao
Xiang, Yonggang Wei, Kongzhai Li, and Xing Zhu

fluorite type oxides are studied by using density functional theory (DFT) + U method. The calculated
equilibrium lattice parameter, cell volume, elastic and optical properties for CeO2 and ZrO2
are all in good agreement with the available experimental data and other theoretical results. It is
found that Ce substituted by Zr leads to the formation of the pseudo-cubic fluorite-type structure.
With doping concentration x increasing, the lattice parameter, cell volume and the bond length of
dCe−O and dZr−O are decreased linearly. It is interesting to find that the hardness of materials are increased
with Zr concentration increasing. For Ce0:75Zr0:25O2, we also find that its ductility is good.
Meanwhile, for the doped system, the range of the conduction band energy becomes wider than
undoped system, the overlapping band phenomenon occurred for all substitutions in Ce1−xZrxO2
(from x=0.25 to x=0.75), especially for the structure of Ce0:5Zr0:5O2 and Ce0:25Zr0:75O2, its second
band gaps almost disappear. Based on the dielectric functions obtained, it is shown that the static
dielectric constant "0 and refractive index n0 obviously decreased with Zr concentration increasing.
After discussing, we know that CeO2 is suitable as a useful high-refractive index film material
in single and multilayered optical coatings, whereas ZrO2 can be used as gate-dielectric materials
in metal-oxide semiconductor (MOS) devices, in metallurgy and as a thermal barrier coating in
engines.

ViewPageProof_JALCOM_36686.pdf

文章网址：

http://authors.elsevier.com/sd/article/S0925838816303449