Electronic properties of CaTiO3 crystal in paraelectric and ferroelectric phases have been studied by first principles, using Hohenberg-Kohn-Sham density functional theory (DFT). In paraelectric phase the results show an indirect band gap of about 2eV at -R direction in the Brilluoin zone and a strong hybridization between Ti-3d an O-2P orbital. In ferroelectric phase a direct band gap of about 1eV is seen at point. Up to our knowledge no data has been reported on the ferroelectric phase so far, therefore our results might be useful for the future works.
Hashemi,S. H. , Kompany,A. and Hosseini,S. M. (2019). First principles study of CaTiO3 crystal in paraelectric and ferroelectric phases. Iranian Journal of Physics Research, 5(2), 103-108.
MLA
Hashemi,S. H. , , Kompany,A. , and Hosseini,S. M. . "First principles study of CaTiO3 crystal in paraelectric and ferroelectric phases", Iranian Journal of Physics Research, 5, 2, 2019, 103-108.
HARVARD
Hashemi S. H., Kompany A., Hosseini S. M. (2019). 'First principles study of CaTiO3 crystal in paraelectric and ferroelectric phases', Iranian Journal of Physics Research, 5(2), pp. 103-108.
CHICAGO
S. H. Hashemi, A. Kompany and S. M. Hosseini, "First principles study of CaTiO3 crystal in paraelectric and ferroelectric phases," Iranian Journal of Physics Research, 5 2 (2019): 103-108,
VANCOUVER
Hashemi S. H., Kompany A., Hosseini S. M. First principles study of CaTiO3 crystal in paraelectric and ferroelectric phases. Dear user; Recently we have changed our software to Sinaweb. If you had already registered with the old site, you may use the same USERNAME but you need to change your password. To do so at the first use, please choose, 2019; 5(2): 103-108.
