Shell model and embedded cluster calculations of hole bipolarons in BaTiO3

Autor(en): Donnerberg, H
Birkholz, A
Stichwörter: BaTiO3; embedded cluster calculations; hole bipolarons; Nuclear Science & Technology; Physics; Physics, Condensed Matter; Physics, Fluids & Plasmas; shell model
Erscheinungsdatum: 1995
Herausgeber: GORDON BREACH SCI PUBL LTD
Journal: RADIATION EFFECTS AND DEFECTS IN SOLIDS
Volumen: 134
Ausgabe: 1-4
Startseite: 165
Seitenende: 169
Zusammenfassung: 
Classical shell-model- as well as embedded-cluster-type calculations are employed in order to supply theoretical arguments in favour of hole bipolarons in BaTiO3. In particular the embedded cluster modelling studies, which explicitly include the local electronic defect structure, suggest the importance of lattice relaxation and electron correlation terms in order to stabilize diamagnetic O-2(2-) molecules (bipolarons) in the material. Our simulations show that hole bipolarons are predominantly bound at Ti-site acceptor defects.
Beschreibung: 
7th Europhysical Conference on Defects in Insulating Materials (Eurodim 94), ECOLE NORMALE SUPIRIEURE LYON, LYON, FRANCE, JUL 05-08, 1994
ISSN: 10420150
DOI: 10.1080/10420159508227206

Show full item record

Google ScholarTM

Check

Altmetric