SHELL-MODEL AND EMBEDDED-CLUSTER CALCULATIONS OF HOLE BIPOLARONS IN BATIO3

Authors
DONNERBERG H BIRKHOLZ A
Citation
H. Donnerberg et A. Birkholz, SHELL-MODEL AND EMBEDDED-CLUSTER CALCULATIONS OF HOLE BIPOLARONS IN BATIO3, Radiation effects and defects in solids, 134(1-4), 1995, pp. 165-169
Citations number
9
Categorie Soggetti
Physics, Condensed Matter","Nuclear Sciences & Tecnology
Journal title
Radiation effects and defects in solids → ACNP
ISSN journal
10420150
Volume
134
Issue
1-4
Year of publication
1995
Pages
165 - 169
Database
ISI
SICI code
1042-0150(1995)134:1-4<165:SAECOH>2.0.ZU;2-Y
Abstract
Classical shell-model- as well as embedded-cluster-type calculations a re employed in order to supply theoretical arguments in favour of hole bipolarons in BaTiO3. In particular the embedded cluster modelling st udies, 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 predo minantly bound at Ti-site acceptor defects.