The electronic structure and optical properties in tetragonal ceramics PbTiO3 are studied by using full-potential linearized augmented plane wave (FP-LAPW) method in density functional theory (DFT) with the generalized gradient approximation (GGA) by WIEN2K package. The theoretical calculated optical properties and energy loss (EEL) spectrum yield a static refractive index of 2.59 and a plasmon energy of 22.7eV for the tetragonal phase. The effective electron number at low energy saturates near 22-23eV with the value of 50 for the effective electron number. The results show a indirect band gap of 2.2eV at the Γ point in the Brillouin zone. The calculated band structure and density of states of PbTiO3 agree with previous experimental and theoretical results.
Salehi,H . (2019). Optical properties and electronic structure of ceramics tetragonal PbTiO3 by using full-potential linearized augmented plane wave. Iranian Journal of Physics Research, 6(4), 261-266.
MLA
Salehi,H . "Optical properties and electronic structure of ceramics tetragonal PbTiO3 by using full-potential linearized augmented plane wave", Iranian Journal of Physics Research, 6, 4, 2019, 261-266.
HARVARD
Salehi H. (2019). 'Optical properties and electronic structure of ceramics tetragonal PbTiO3 by using full-potential linearized augmented plane wave', Iranian Journal of Physics Research, 6(4), pp. 261-266.
CHICAGO
H Salehi, "Optical properties and electronic structure of ceramics tetragonal PbTiO3 by using full-potential linearized augmented plane wave," Iranian Journal of Physics Research, 6 4 (2019): 261-266,
VANCOUVER
Salehi H. Optical properties and electronic structure of ceramics tetragonal PbTiO3 by using full-potential linearized augmented plane wave. Iranian Journal of Physics Research. 2019;6(4):261-266 (In Persian).
