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. 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; 6(4): 261-266.
