Theoretical investigations on the electronic structure and optical properties of orthorhombic Ce0.7Nd0.3AlO3 under pressure

The electronic structure and optical properties of orthorhombic Ce0.7Nd0.3AlO3 under different pressures are studied with the Heyd–Scuseria–Ernzerhof screened hybrid functional. With the increase of pressure, both the lattice constants and the band gap show a decreasing trend. The pressure not only...

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Bibliographic Details
Published inFerroelectrics Vol. 615; no. 1; pp. 330 - 339
Main Authors Li, Dan, Luo, Chunya, Ji, Zijuan, Zheng, Qiusha, Wang, Huaixing
Format Journal Article
LanguageEnglish
Published Philadelphia Taylor & Francis Ltd 01.01.2023
Subjects
Absorptivity
Electronic structure
Lattice parameters
Optical properties
Permittivity
Valence band
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Summary:The electronic structure and optical properties of orthorhombic Ce0.7Nd0.3AlO3 under different pressures are studied with the Heyd–Scuseria–Ernzerhof screened hybrid functional. With the increase of pressure, both the lattice constants and the band gap show a decreasing trend. The pressure not only reduces the bandwidth of the middle and high valence bands but also increases the strength of the density of states. The main peak of the imaginary part of the dielectric constant and the static dielectric constant increase continuously with the increasing pressure. The blue-shift of prominent peaks of absorption coefficient, reflectivity, and energy-loss energy are obvious with the increasing pressure.
ISSN:0015-0193
1563-5112
DOI:10.1080/00150193.2023.2262651