Volume 6, Number 4 (12-2006)                   IJPR 2006, 6(4): 261-266 | Back to browse issues page

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Salehi H. Optical properties and electronic structure of ceramics tetragonal PbTiO3 by using full-potential linearized augmented plane wave. IJPR. 2006; 6 (4) :261-266
URL: http://ijpr.iut.ac.ir/article-1-401-en.html

Abstract:   (16760 Views)

 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.

Type of Study: Research | Subject: general

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