First-principles simulations of ferroelectric oxides

Autor(en): Postnikov, AV
Eglitis, RI
Caciuc, V
Borstel, G
Stichwörter: CRYSTALS; DEPENDENCE; HARTREE-FOCK CALCULATIONS; IMPURITIES; KNBO3; LI-DOPED KTAO3; LINBO3; LITHIUM-NIOBATE; Materials Science; Materials Science, Multidisciplinary; optical absorption; PARAMETRIZATION; PHONONS; Physics; Physics, Condensed Matter; relaxation; vacancies
Erscheinungsdatum: 2000
Herausgeber: TAYLOR & FRANCIS LTD
Journal: FERROELECTRICS
Volumen: 236
Ausgabe: 1-4
Startseite: 47
Seitenende: 58
Zusammenfassung: 
Problematics, choice of adequate calculational scheme and obtained results in the first-principles simulations of potassium niobate (in different ferroelectric phases), pure and Li-doped potassium tantalate, and lithium niobate are discussed. The ferroelectric instability zone-center TO phonons, and crystallographic as well as optical characteristics of defects are concentrated on. For intrinsic defects, F centers (associated with O vacancies) and bound hole polarons (trapped by K vacancies) in KNbO3 are discussed. In Li-doped KTaO3, the interaction energies between substitutional impurities at adjacent K sites, which undergo different patterns of off-center displacements, are estimated. For LiNbO3, the frequencies and eigenvectors of Gamma TO phonons in all symmetry modes have been calculated.
Beschreibung: 
9th European Meeting on Ferroelectricity (EMF-9), PRAGUE, CZECH REPUBLIC, JUL 12-16, 1999
ISSN: 00150193
DOI: 10.1080/00150190008016040

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