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8 August 2003 Structural and electronic properties of PZT
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Proceedings Volume 5122, Advanced Organic and Inorganic Optical Materials; (2003)
Event: 2003 Chapter books, 2003, Bellingham, WA, United States
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.
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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);

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