Embedded-cluster calculations for transition-metal impurities in BaTiO3

Autor(en): Donnerberg, H
Bartram, RH
Stichwörter: DEFECTS; ELECTRONIC-STRUCTURE; ENERGY; IONIC-CRYSTALS; MGO; MODELS; PARAMAGNETIC-RESONANCE; Physics; Physics, Condensed Matter; SELF-CONSISTENT-FIELD; STABILITY; STATES
Erscheinungsdatum: 1996
Herausgeber: IOP PUBLISHING LTD
Journal: JOURNAL OF PHYSICS-CONDENSED MATTER
Volumen: 8
Ausgabe: 11
Startseite: 1687
Seitenende: 1704
Zusammenfassung: 
The embedded-cluster technique is used to simulate the local electronic structure of transition-metal impurities in BaTiO3. The description of the central defect cluster employs an ab initio SCF-MO approach. The quantum cluster consists of 21 ions. Outer crystal regions are modelled on the basis of a shell-model representation. In all cases defect-induced lattice relaxations have been consistently included. Our results, demonstrated for Mn-Ti(4+), concern optical transitions, Jahn-Teller effects and questions related to the stability of this defect. The computational level of our ab initio calculations corresponds to Hartree-Fock theory (HF) and the configuration interaction (CI). Additionally, Moller-Plesset perturbation theory and density functional theory have been applied to investigate charge-transfer transitions.
ISSN: 09538984
DOI: 10.1088/0953-8984/8/11/013

Show full item record

Google ScholarTM

Check

Altmetric