Computer simulations of defects in perovskite KNbO3 crystals

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dc.creatorEglitis, R. I.
dc.creatorKotomin, E. A.
dc.creatorPostnikov, A. V.
dc.creatorChristensen, N. E.
dc.creatorKorotin, M. A.
dc.creatorBorstel, G.
dc.date1998-12-04
dc.date.accessioned2026-07-07T03:12:18Z
dc.date.available2026-07-07T03:12:18Z
dc.descriptionAn ab initio LMTO approach and semi-empirical quantum chemical INDO method have been used for supercell calculations of basic point defects - F-type centers and hole polarons bound to cation vacancy - in partly covalent perovskite KNbO3. We predict the existence of both one-site and two-site (molecular) polarons with close absorption energies (~ 1 eV). The relevant experimental data are discussed and interpreted.
dc.description7 pages with 1 embedded postscript figure; submitted to the proceedings of the 2nd Asian Meeting on Ferroelectrics
dc.identifierhttps://arxiv.org/abs/cond-mat/9812078
dc.identifierhttp://arxiv.org/abs/cond-mat/9812078
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/28858
dc.subjectMaterials Science
dc.titleComputer simulations of defects in perovskite KNbO3 crystals
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