| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9834313 | Journal of Magnetism and Magnetic Materials | 2005 | 4 Pages |
Abstract
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.
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Authors
V. Pardo, P. Blaha, M. Iglesias, D. Baldomir, K. Schwarz, M. Pereiro, J. Botana, J.E. Arias,