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2000 | 98 | 5 | 469-481
Article title

Computer Modeling of Point Defects, Impurity Self-Ordering Effects and Surfaces in Advanced Perovskite Ferroelectrics

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Languages of publication
EN
Abstracts
EN
The calculated optical properties of basic point defects - F-type centers and hole polarons - in KNbO_{3} perovskite crystals are used for the interpretation of available experimental data. The results of quantum chemical calculations for perovskite KNb_{x}Ta_{1-x}O_{3} solid solutions are presented for x=0, 0.125, 0.25, 0.75, and 1. An analysis of the optimized atomic and electronic structure clearly demonstrates that several nearest Nb atoms substituting for Ta in KTaO_{3} - unlike Ta impurities in KNbO_{3} - reveal a self-ordering effect, which probably triggers the ferroelectricity observed in KNb_{x}Ta_{1-x}O_{3}. Lastly, the (110) surface relaxations are calculated for SrTiO_{3} and BaTiO_{3} perovskites. The positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are optimized using the classical shell model. Strong surface rumpling and surface-induced dipole moments perpendicular to the surface are predicted for both the O-terminated and Ti-terminated surfaces.
Keywords
EN
Year
Volume
98
Issue
5
Pages
469-481
Physical description
Dates
published
2000-11
References
Document Type
Publication order reference
YADDA identifier
bwmeta1.element.bwnjournal-article-appv98z503kz
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