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

Borstel, G. and Kotomin, E. A. and Eglitis, R. I. and Heifets, E. (2000) Computer Modeling of Point Defects, Impurity Self-Ordering Effects and Surfaces in Advanced Perovskite Ferroelectrics. Acta Physica Polonica A, 98 (5). pp. 469-481. ISSN 0587-4246. doi:10.12693/APhysPolA.98.469.

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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.

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Additional Information:© 2000 Polish Physical Society. E.A.K. was partly supported by the Latvian National Programme on Micro and Optoelectronics and by the DAAD. G.B. and R.E. thank the Deutsche Forschungsgemeinschaft for financial support within the SFB 225. The authors are indebted to A.V. Postnikov, A.M. Stoneham and O.F. Schirmer for many stimulating discussions.
Funding AgencyGrant Number
Latvian National Programme on Micro and OptoelectronicsUNSPECIFIED
Deutscher Akademischer Austauschdienst (DAAD)UNSPECIFIED
Deutsche Forschungsgemeinschaft (DFG)SFB 225
Issue or Number:5
Classification Code:PACS numbers: 61.72.-y, 68.35.-p, 71.15.-m
Record Number:CaltechAUTHORS:20170809-140804980
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:80026
Deposited By: Ruth Sustaita
Deposited On:09 Aug 2017 21:31
Last Modified:15 Nov 2021 17:52

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