First-principles study of the optical properties of PbTiO 3

S. M. Hosseini (), T. Movlarooy and A. Kompany

The European Physical Journal B: Condensed Matter and Complex Systems, 2005, vol. 46, issue 4, 463-469

Abstract: The optical properties of PbTiO 3 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. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2005

Date: 2005
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DOI: 10.1140/epjb/e2005-00275-3

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