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Electronic structure of dimerized spinel ZnV2O4 |
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| Authors: | D. Baldomir,V. Pardo,S. Blanco-Canosa,D.I. Khomskii,A. Piñ eiro,J.E. Arias |
| Affiliation: | a Departamento de Física Aplicada, Universidade de Santiago de Compostela, E-15782, Santiago de Compostela, Spain b Instituto de Investigacións Tecnolóxicas, Universidade de Santiago de Compostela, E-15782, Santiago de Compostela, Spain c Departamento de Química-Física, Universidade de Santiago de Compostela, E-15782, Santiago de Compostela, Spain d II.Physikalisches Institut, Universität zu Köln, Zülpicher Str. 77, D-50937 Köln, Germany |
| Abstract: | Electronic structure calculations were performed for ZnV2O4, a material close to a metal-insulator transition. Structural optimization leads to the formation of V-V dimers along the off-plane chains. A strong spin-lattice coupling is expected close to the transition to itinerancy. No orbital ordering is observed in such a structure, and the experimentally found magnetic structure is naturally explained. |
| Keywords: | 71.27.+a 7.1.30.+u 75.25.+z |
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