Analysis of the Electron Localization, the Anisotropy of Electrical Conductivity, the Orbital Ordering, and Spin-Exchange Interactions in BaVS3 on the Basis of First Principles and Semi-empirical Electronic Structure Calculations
✍ Scribed by M.-H. Whangbo; H.-J. Koo; D. Dai; A. Villesuzanne
- Publisher
- Elsevier Science
- Year
- 2002
- Tongue
- English
- Weight
- 425 KB
- Volume
- 165
- Category
- Article
- ISSN
- 0022-4596
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✦ Synopsis
The electrical transport and magnetic properties of BaVS 3 , made up of individual VS 3 octahedral chains, were examined on the basis of 5rst principles and tight-binding electronic structure calculations. The electrical conductivity of BaVS 3 is nearly isotropic despite its one-dimensional structural feature, because of the orbital interactions associated with the short S2S contacts within each VS 3 chain and between adjacent VS 3 chains. The probable cause for the metal8insulator transition at &70 K was examined in terms of 5rst principles electronic structure calculations, which indicate that the metallic and magnetic insulating states of BaVS 3 are nearly the same in energy. This is consistent with the observation that the metal8insulator transition at &70 K is caused by electron localization. The observed magnetic properties of BaVS 3 below &70 K are readily explained under the assumption that the symmetry-broken t 2g -orbitals act as the magnetic orbitals in the magnetic insulating state of BaVS 3 . The probable cause for the latter was discussed.
2002
Elsevier Science (USA)