Crystal Structure and Coexistence of Localized and Delocalized Electrons in Nb12O29
β Scribed by Miquel Llunell; Pere Alemany; Enric Canadell
- Publisher
- Elsevier Science
- Year
- 2000
- Tongue
- English
- Weight
- 127 KB
- Volume
- 149
- Category
- Article
- ISSN
- 0022-4596
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β¦ Synopsis
The electronic structure of Nb 12 O 29 , the 5rst member of the NbO 2.5Ψx (04x40.083) family of phases, has been studied. It is suggested that in order to understand the coexistence of antiferromagnetism and metallic conductivity in this phase a new crystal structure determination is needed.
π SIMILAR VOLUMES
A new niobium oxynitride Nb 2 N 0.88 O 0.12 has been synthesized by reducing Nb 2 O 5 in a stream of H 2 gas containing 0.07% N 2 at 10803C for 5 weeks. The compound crystallizes in a hexagonal system with space group P3 1m, and Z β«Ψβ¬ 3. The lattice parameters are a β«Ψβ¬ 5.2916$0.0001 A s and c β«Ψβ¬ 4
Calculations of spectral characteristics of Ru binuclear II, II and III, III complexes were performed by the restricted CI method. Both delocalized and localized basis sets were used and led to equivalent results. The post-HartreeαFock nature of Ε½ . III, III compound wave functions were demonstrated