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

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Abstract

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

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Data Availability Statement

This manuscript has associated data in a data repository. [Authors’ comment: All data included in this manuscript are available upon request by contacting with the corresponding author.]

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Acknowledgements

Parts of the calculations were performed at the Center for Computational Science of CASHIPS, the ScGrid of Supercomputing Center, and the Computer Network Information Center of the Chinese Academy of Sciences.

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Authors and Affiliations

  1. Taiyuan University of Science and Technology, Taiyuan, 030024, China

    Yanjun Zhang & Chunyan Wang

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  1. Yanjun Zhang
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  2. Chunyan Wang
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Correspondence to Yanjun Zhang.

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Zhang, Y., Wang, C. The effect of pressure on the electronic and optical properties of \(\hbox {Sr}_{2}{\hbox {CeO}}_{4}\): a first principles study. Eur. Phys. J. B 94, 60 (2021). https://doi.org/10.1140/epjb/s10051-020-00013-7

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  • DOI: https://doi.org/10.1140/epjb/s10051-020-00013-7

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