The effect of pressure on the electronic and optical properties of $$\hbox {Sr}_{2}{\hbox {CeO}}_{4}$$ Sr 2 CeO 4: a first principles study

Yanjun Zhang () and Chunyan Wang
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Yanjun Zhang: Taiyuan University of Science and Technology
Chunyan Wang: Taiyuan University of Science and Technology

The European Physical Journal B: Condensed Matter and Complex Systems, 2021, vol. 94, issue 3, 1-9

Abstract: Abstract To better understand its physical properties, the effect of pressure on the structural, electronic, and optical properties of $$\hbox {Sr}_{\mathrm {2}}\hbox {CeO}_{\mathrm {4}}$$ Sr 2 CeO 4 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 $$\hbox {Sr}_{\mathrm {2}}\hbox {CeO}_{\mathrm {4}}$$ Sr 2 CeO 4 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 $$\hbox {Sr}_{\mathrm {2}}\hbox {CeO}_{\mathrm {4}}$$ Sr 2 CeO 4 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. Graphic Abstract

Date: 2021
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DOI: 10.1140/epjb/s10051-020-00013-7

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