Published April 2005
| Version v1
Journal article
Bandstructure study of magnetic and orbital order in BaCoO3
Creators
- 1. Dpto. Fisica Aplicada, Fac. Fisica, Universidade Santiago de Compostela, E-15782, Santiago de Compostela (Spain) and Institute for Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165, A-1060 Vienna (Austria) and Instituto de Investigacions Tecnoloxicas, Universidade Santiago de Compostela, E-15782, Santiago de Compostela (Spain)
- 2. Institute for Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165, A-1060 Vienna (Austria)
- 3. Instituto de Investigacions Tecnoloxicas, Universidade Santiago de Compostela, E-15782, Santiago de Compostela (Spain)
- 4. Dpto. Fisica Aplicada, Fac. Fisica, Universidade Santiago de Compostela, E-15782, Santiago de Compostela (Spain)
Description
Ab initio calculations were performed in the quasi-one-dimensional BaCoO3 using the FP-APW+lo method as implemented in the WIEN2k package utilizing the LDA+U approach. Several magnetic configurations were studied, exploring different intra- and inter-chain couplings. The most stable configuration is the ferromagnetic low-spin state. The electronic structure of the Co4+ ion (t2g5) has an orbital degree of freedom. When an 'alternating-orbital' ordering is allowed along the Co chains, the energy of the system is drastically reduced, whereas the magnetic order is a secondary effect. This orbital ordered state reproduces the experimentally found semiconducting behaviour, which is analysed studying the bandstructure of the material
Additional details
Identifiers
- DOI
- 10.1016/j.jmmm.2004.11.258;
- PII
- S0304-8853(04)01487-8;
Publishing Information
- Journal Title
- Journal of Magnetism and Magnetic Materials
- Journal Volume
- 290-291
- Journal Page Range
- p. 349-352
- ISSN
- 0304-8853
- CODEN
- JMMMDC
Conference
- Title
- Joint European magnetic symposia
- Acronym
- JEMS '04
- Dates
- 5-10 Sep 2004
- Place
- Dresden (Germany)
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 37026968
- Subject category
- S36: MATERIALS SCIENCE;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- COBALT IONS; CONFIGURATION; DEGREES OF FREEDOM; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ONE-DIMENSIONAL CALCULATIONS; SPIN
- Descriptors DEC
- ANGULAR MOMENTUM; CALCULATION METHODS; CHARGED PARTICLES; IONS; PARTICLE PROPERTIES; VARIATIONAL METHODS
Optional Information
- Copyright
- Copyright (c) 2004 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.