title: Homopolar bond formation in ZnV2O4 close to a metal-insulator transition.
abstract: Electronic structure calculations for spinel vanadate ZnV2O4 show that partial electronic delocalization in this system leads to a structural instability, with the formation of V-V dimers along the [011] and [101] directions, and readily accounts for the intriguing magnetic structure of this material. The formation of V-V bonds is a consequence of the proximity to the itinerant-electron boundary and is not 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.
authors.affiliation: Departamento de Física Aplicada, Universidad de Santiago de Compostela, E-15782 Santiago de Compostela, Spain. victor.pardo@usc.es
authors.forename: V
authors.initials: V
authors.lastname: Pardo
authors.forename: S
authors.initials: S
authors.lastname: Blanco-Canosa
authors.forename: F
authors.initials: F
authors.lastname: Rivadulla
authors.forename: D I
authors.initials: DI
authors.lastname: Khomskii
authors.forename: D
authors.initials: D
authors.lastname: Baldomir
authors.forename: Hua
authors.initials: H
authors.lastname: Wu
authors.forename: J
authors.initials: J
authors.lastname: Rivas