3 December 2015 Electronic structure and optical properties of CaTiO3: An ab initio study
Author Affiliations +
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.
© (2015) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
Qiang Fan, Qiang Fan, Jianhui Yang, Jianhui Yang, Chi Deng, Chi Deng, Jianping Zhang, Jianping Zhang, Jin Cao, 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); doi: 10.1117/12.2203278; https://doi.org/10.1117/12.2203278
PROCEEDINGS
6 PAGES


SHARE
Back to Top