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${}_4$.

arXiv comment5 pages, 3 figures, 1 table

References in corpus (9)

• A More Accurate Generalized Gradient Approximation for Solids
• Orbitally-driven Peierls state in spinels
• Spin singlet formation in MgTi${}_2$O${}_4$: evidence of a helical dimerization pattern
• Structural, orbital, and magnetic order in vanadium spinels
• Spin-Peierls phases in pyrochlore antiferromagnets
• Orbital order in ZnV${}_2$O${}_4$
• Orbital and magnetic transitions in geometrically-frustrated vanadium spinels -- Monte Carlo study of an effective spin-orbital-lattice coupled model --
• Enhanced Pressure Dependence of Magnetic Exchange in A2+[V2]O4 Spinels Approaching the Itinerant Electron Limit
• Orbital order in vanadium spinels

Cited by in corpus (30)

• Orbital physics in transition metal compounds: new trends
• Spin and Orbital Order of the Vanadium Spinel MgV2O4
• Magnetic order and ice rules in the multiferroic spinel FeV2O4
• Strongly frustrated triangular spin lattice emerging from triplet dimer formation in honeycomb Li2IrO3
• CdV2O4: A rare example of a collinear multiferroic spinel
• Metal-insulator transition through a semi-Dirac point in oxide nanostructures: VO${}_2$ (001) layers confined within TiO${}_2$
• Investigation of the Thermoelectric Properties of ZnV${}_2$O${}_4$ Compound in High Temperature Region
• Orbital order and fluctuations in the two-leg ladder materials BaFe${}_2{X}_3$ ($X$ = S and Se) and CsFe${}_2$Se${}_3$
• Advances in ab-initio theory of Multiferroics. Materials and mechanisms: modelling and understanding
• Quantum 120-degree model on pyrochlore lattice: orbital ordering in MnV2O4
• Structural transition and orbital glass physics in near itinerant CoV2O4
• Spin superstructure and noncoplanar ordering in metallic pyrochlore magnets with degenerate orbitals
• Magnetic Structure and Interactions in the Quasi-1D Antiferromagnet CaV${}_2$O${}_4$
• Electronic structure of V${}_4$O${}_7$: charge ordering, metal-insulator transition and magnetism
• Magnetic Field Induced Transition in Vanadium Spinels
• Novel magneto-electric multiferroics from first-principles
• A complete description of the magnetic ground state in spinel vanadates
• Multiple lattice instabilities resolved by magnetic-field and disorder sensitivities in cubic paramagnetic phase of the orbital-degenerate frustrated spinel MgV${}_2$O${}_4$
• Ferroelectricity induced by cooperative orbital ordering and Peierls instability
• Orbital disorder induced by charge fluctuations in vanadium spinels
• Electronic States and Possible Origin of the Orbital-Glass State in a Nearly Metallic Spinel Cobalt Vanadate: An X-ray Magnetic Circular Dichroism Study
• Evolution of the magnetic and structural properties of Fe${}_{1-x}$Co${}_x$V${}_2$O${}_4$
• Orbital-selective behavior in Y5Mo2O12 and (Cd,Zn)V2O4
• A variety of elastic anomalies in orbital-active nearly-itinerant cobalt vanadate spinel
• Phonon dispersion, Raman spectra and evidence for spin-phonon coupling in MnV${}_2$O${}_4$ from first-principles
• Electronic structure study of vanadium spinels by using density functional theory and dynamical mean field theory
• Frustrated Kondo chains and glassy magnetic phases on the pyrochlore lattice
• Novel electronic states close to Mott transition in low-dimensional and frustrated systems
• Quantum Monte-Carlo study of magnetic ordering in ZnV2O4
• Study of the pressure effects in TiOCl by ab initio calculations