First-principles study of the optical properties of PbTiO3
Department of Physics, (Electroceramic and Material Laboratory), Ferdowsi University of Mashhad, Iran
Corresponding author: a email@example.com
Published online: 7 September 2005
The optical properties of PbTiO3 were studied from first principles using the density functional theory. The dielectric functions and optical constants are calculated using the full potential–linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA). The theoretical calculated optical properties and energy loss (EEL) spectrum yield a static refractive index of 2.83 and a plasmon energy of 23.1 eV for cubic phase. The effective electron number at low energy saturates near 20 eV with the value of 18.1 for the effective electron number. In the tetragonal phase the static refractive index decreases to 2.59 and yields a plasmon energy of 22.7 eV.
PACS: 31.15.Ar – Ab initio calculations / 78.20.-e – Optical properties of bulk materials and thin films / 78.20.Ci – Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005