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- W844069276 abstract "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_xTa_(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_xTa_(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." @default.
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- W844069276 date "2000-11-01" @default.
- W844069276 modified "2023-09-23" @default.
- W844069276 title "Computer Modeling of Point Defects, Impurity Self-Ordering Effects and Surfaces in Advanced Perovskite Ferroelectrics" @default.
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- W844069276 doi "https://doi.org/10.12693/aphyspola.98.469" @default.
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