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.
|Número de páginas
|Proceedings of SPIE - The International Society for Optical Engineering
|Publicada - 2002
|PROCEEDINGS OF SPIE SPIE - The International Society for Optical Engineering: Advanced Organic and Inorganic Optical Materials - Riga, Letonia
Duración: 19 ago. 2002 → 22 ago. 2002