Homopolar bond formation in ZnV${}_2$O${}_4$ close to a metal-insulator transition

Abstract

Electronic structure calculations for spinel vanadate ZnV${}_2$O${}_4$ show that partial electronic delocalization in this system leads to structural instabilities. These are a consequence of the proximity to the itinerant-electron boundary, not being related to orbital ordering. We discuss how this mechanism naturally couples charge and lattice degrees of freedom in magnetic insulators close to such a crossover. For the case of ZnV${}_2$O${}_4$, this leads to the formation of V-V dimers along the [011] and [101] directions that readily accounts for the intriguing magnetic structure of ZnV${}_2$O${}_4$.

5 pages, 3 figures, 1 table

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• Orbital disorder induced by charge fluctuations in vanadium spinels
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• Quantum Monte-Carlo study of magnetic ordering in ZnV2O4