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Proceedings Paper

Structural and electronic properties of PZT
Author(s): Alfredo Sanchez; Cesar Zambrano; Luis Miguel Procel; Arvids Stashans
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Paper Abstract

The structural and electronic properties of Zr-doped PbTiO3 crystals are investigated. A quantum-chemical INDO method based on the Hartree-Fock theory is employed, along with a periodic large unit cell (LUC) model, as implemented into the computational program SYM-SYM. The most stable defect configurations found to be those that allow the maximum displacements of oxygen atoms -- and the atomic relaxation around the Zr impurity are described for different impurity concentrations. Results are compared with those from various theoretical and experimental studies.

Paper Details

Date Published: 8 August 2003
PDF: 7 pages
Proc. SPIE 5122, Advanced Organic and Inorganic Optical Materials, (8 August 2003); doi: 10.1117/12.515782
Show Author Affiliations
Alfredo Sanchez, Corp. de Fisica Fundamental y Aplicada (Ecuador)
Univ. San Francisco de Quito (Ecuador)
Cesar Zambrano, Univ. San Francisco de Quito (Ecuador)
Luis Miguel Procel, Corp. de Fisica Fundamental y Aplicada (Ecuador)
Univ. San Francisco de Quito (Ecuador)
Arvids Stashans, Corp. de Fisica Fundamental y Aplicada (Ecuador)
Univ. San Francisco de Quito (Ecuador)


Published in SPIE Proceedings Vol. 5122:
Advanced Organic and Inorganic Optical Materials
Andris Krumins; Donats Millers; Inta Muzikante; Andris Sternbergs; Vismants Zauls, Editor(s)

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