Structural and electronic properties of PZT

Alfredo Sanchez; Cesar Zambrano; Luis Miguel Procel; Arvids Stashans

doi:10.1117/12.515782

8 August 2003 Structural and electronic properties of PZT

Alfredo Sanchez, Cesar Zambrano, Luis Miguel Procel, Arvids Stashans

Proceedings Volume 5122, Advanced Organic and Inorganic Optical Materials; (2003) https://doi.org/10.1117/12.515782
Event: 2003 Chapter books, 2003, Bellingham, WA, United States

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.

Citation Download Citation

Alfredo Sanchez, Cesar Zambrano, Luis Miguel Procel, and Arvids Stashans "Structural and electronic properties of PZT", Proc. SPIE 5122, Advanced Organic and Inorganic Optical Materials, (8 August 2003); https://doi.org/10.1117/12.515782

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