Electronic structure and optical properties of CaTiO3: An ab initio study

Qiang Fan; Jianhui Yang; Chi Deng; Jianping Zhang; Jin Cao

doi:10.1117/12.2203278

3 December 2015 Electronic structure and optical properties of CaTiO₃: An ab initio study

Qiang Fan, Jianhui Yang, Chi Deng, Jianping Zhang, Jin Cao

Proceedings Volume 9794, Sixth International Conference on Electronics and Information Engineering; 97942I (2015) https://doi.org/10.1117/12.2203278
Event: Sixth International Conference on Electronics and Information Engineering, 2015, Dalian, China

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.

Citation Download Citation

Qiang Fan, Jianhui Yang, Chi Deng, Jianping Zhang, and Jin Cao "Electronic structure and optical properties of CaTiO₃: An ab initio study", Proc. SPIE 9794, Sixth International Conference on Electronics and Information Engineering, 97942I (3 December 2015); https://doi.org/10.1117/12.2203278

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