Computer modeling of trapped holes in barium titanate

Autor(en): Donnerberg, H
Herausgeber: Matthews, GE
Williams, RT
Stichwörter: acceptor defects; barium titanate; BATIO3; BIPOLARONS; density functional theory; embedded-cluster simulations; Hartree-Fock approximation; holes; Materials Science; Materials Science, Multidisciplinary; Moller-Plesset perturbation theory; shell model; SIMULATION
Erscheinungsdatum: 1997
Herausgeber: TRANS TECH PUBLICATIONS LTD
Journal: PROCEEDINGS OF THE 13TH INTERNATIONAL CONFERENCE ON DEFECTS IN INSULATING MATERIALS - ICDIM 96
MATERIALS SCIENCE FORUM
Volumen: 239-
Startseite: 341
Seitenende: 344
Zusammenfassung: 
Based on shell-model and embedded-cluster simulations a characterization of holes trapped at acceptor defects in barium titanate is given. The ab initio level of the calculations corrresponds to Hartree-Fock theory, Moller-Plesset perturbation theory and density functional theory.
Beschreibung: 
13th International Conference on Defects in Insulating Materials (ICDIM 96), WAKE FOREST UNIV, WINSTON SALEM, NC, JUL 15-19, 1996
ISBN: 9780878497560
ISSN: 02555476
DOI: 10.4028/www.scientific.net/MSF.239-241.341

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