A DFT study of the structural, electronic and optical properties oftransition metal doped fluorite oxi  des:Ce0.75M0.25O2 (M=Fe, Co,Ni)

                                         Dong Tian, and Chunhua Zeng et al

The structural, electronic and optical properties of Ce1−xMxO2 (M = Fe, Co, Ni; x=0, 0.25) fluorite
type oxides are studied by using the method of density functional theory (DFT) + U method. The
calculated equilibrium lattice parameter, cell volume, bulk modulus and optical properties for CeO2
are in good agreement with the available experimental data and other theoretical results. The lattice
parameter, cell volume, bulk modulus and bond length of Ce-O are decreased after substituting Ce
atom with Fe (or Co, Ni). Meanwhile, the band-gap (Eg) reduction is observed. It is interesting to
find that doping of Fe (or Co, Ni) in CeO2 obviously decreases the O 2p-Ce 4 f transition intensity
and the covalent character of the Ce-O bond. On the contrary, the static dielectric constant ε0
and refractive index n0 for the doped system is increased. Compared with the undoped CeO2, the
doped system has a steep absorption peaks ranging from 1.0 eV to 2.0 eV at lower energy, and it
can be used for visible light absorption applications. The Ce0.75Co0.25O2 has a high refractive index and reflectivity, therefore it is suitable as a useful high-refractive index film material in single and
multilayered optical coatings.

文章链接：http://authors.elsevier.com/sd/article/S0038109816000211

2016 Solid State Communications.pdf

2016 Solid State Communications.pdf