Homopolar bond formation in ZnV2O4 close to a metal-insulator transition.
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.
Pardo
V
V
Departamento de Física Aplicada, Universidad de Santiago de Compostela, E-15782 Santiago de Compostela, Spain. victor.pardo@usc.es
Blanco-Canosa
S
S
Rivadulla
F
F
Khomskii
D I
DI
Baldomir
D
D
Wu
Hua
H
Rivas
J
J