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Proceedings Paper

Electronic structure and optical properties of CaTiO3: An ab initio study
Author(s): Qiang Fan; Jianhui Yang; Chi Deng; Jianping Zhang; Jin Cao
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Paper Abstract

The electronic structure and optical properties of orthorhombic CaTiO3 have been investigated using the first principle projector-augmented wave (PAW) pseudopotential method. Exchange–correlation effects are treated by the generalized gradient approximation (GGA). The band structure and density of states (DOS) show that orthorhombic CaTiO3 has direct band gap of 2.43 eV at gamma point, and O-2p to Ti-3d states are predominant in the top of valence band and the bottom of conduction band. Furthermore, the optical properties form complex dielectric function has been presented. The static dielectric function and the peaks position distribution of imaginary part of complex dielectric function has been discussed, which shows the optical transitions based on the electronic structure. These results suggest orthorhombic CaTiO3 may have special optical applications.

Paper Details

Date Published: 3 December 2015
PDF: 6 pages
Proc. SPIE 9794, Sixth International Conference on Electronics and Information Engineering, 97942I (3 December 2015); doi: 10.1117/12.2203278
Show Author Affiliations
Qiang Fan, Leshan Normal Univ. (China)
Jianhui Yang, Leshan Normal Univ. (China)
Chi Deng, Leshan Normal Univ. (China)
Jianping Zhang, Leshan Normal Univ. (China)
Jin Cao, Leshan Normal Univ. (China)


Published in SPIE Proceedings Vol. 9794:
Sixth International Conference on Electronics and Information Engineering
Qiang Zhang, Editor(s)

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