Formation of localized hole states in complex oxides .1. Hole states in BaTiO3

Autor(en): Donnerberg, H
Tobben, S
Birkholz, A
Stichwörter: BIPOLARONS; CLUSTER CALCULATIONS; ELECTRONIC-STRUCTURE; ENERGY; INDUCED CHARGE TRANSPORT; IONIC-CRYSTALS; MGO; MODEL; PARAMAGNETIC DEFECTS; Physics; Physics, Condensed Matter; SIMULATION
Erscheinungsdatum: 1997
Herausgeber: IOP PUBLISHING LTD
Journal: JOURNAL OF PHYSICS-CONDENSED MATTER
Volumen: 9
Ausgabe: 30
Startseite: 6359
Seitenende: 6370
Zusammenfassung: 
Defect electrons (holes) play an important role in most technologically important complex oxides. In this contribution we present the first detailed characterization of localized hole states in such materials. Our investigations employ advanced embedded-cluster calculations which consistently include electron correlations and defect-induced lattice relaxations. This is necessary in order to account for the variety of possible hole-state manifestations. Even in highly ionic oxides such as MgO, there exists a delicate interplay between electron correlations and defect-induced lattice deformations.
ISSN: 09538984
DOI: 10.1088/0953-8984/9/30/005

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