https://doi.org/10.1140/epjb/s10051-020-00013-7
Regular Article - Solid State and Materials
The effect of pressure on the electronic and optical properties of 
: a first principles study
Taiyuan University of Science and Technology, 030024, Taiyuan, China
Received:
27
August
2020
Accepted:
11
November
2020
Published online:
8
March
2021
To better understand its physical properties, the effect of pressure on the structural, electronic, and optical properties of 
were investigated through a first principles calculation approach based on density functional theory. The optimized unit cells are in good agreement with experimental data. The mechanical stability of has been confirmed by calculation of the elastic constants. Additionally, the band structure, density of states and the partial density of states were obtained. It was shown that the crystals belong to the semiconductor with a direct band gap of about 2.4 eV using LDA functional. The densities of states verify the observations made in the band structure and exhibit that the conduction bands are dominated by the Ce 4f and O 2p orbitals. The optical properties including the dielectric spectra, absorption coefficient spectra, reflectivity, and the real part of the refractive index spectra are also presented.
© EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021
