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

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

2008-05-12

arxiv.org/abs/0805.1670v1

Phys. Rev. Lett. 101, 256403 (2008)

Physics

Condensed Matter

Strongly Correlated Electrons

5 pages, 3 figures, 1 table

Scientific paper

10.1103/PhysRevLett.101.256403

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$_4$.

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