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Electronic and Optical Properties of Sr2Ce2O4 under Pressure Effect: Ab Initio Study

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The structural, electronic and optical properties of SrCe2O4 were calculated using the density functional theory. The optimized unit cells are in good agreement with experimental data. The mechanical stability of SrCe2O4 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 SrCe2O4 crystals belong to the semiconductor with a direct band gap of about 3.29 eV using LDA functional. 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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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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Correspondence to Zhi Chen.

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Chen, Z., Cao, J., Zhong, R. et al. Electronic and Optical Properties of Sr2Ce2O4 under Pressure Effect: Ab Initio Study. Russ. J. Phys. Chem. 95, 2112–2117 (2021).

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