Orbital order in ZnV${}_2$O${}_4$

Abstract

In view of recent controversy regarding the orbital order in the frustrated spinel ZnV2O4, we analyze the orbital and magnetic groundstate of this system within an ab initio density functional theory approach. While LDA+U calculations in the presence of a cooperative Jahn-Teller distortion stabilize an A-type staggered orbital order, the consideration of relativistic spin-orbit effects unquenches the orbital moment and leads to a uniform orbital order with a net magnetic moment close to the experimental one. Our results show that ab initio calculations are able to resolve the existing discrepancies in previous theories and that it is the spin-orbit coupling alongwith electronic correlations which play a significant role in determining the orbital structure in these materials.

4 pages, 6 figures (added figure and some changes in the text; to appear in Phys. Rev. Lett.)

References in corpus (3)

• Structural, orbital, and magnetic order in vanadium spinels
• Magnetic transition and orbital degrees of freedom in vanadium spinels
• Orbital order in vanadium spinels

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• Spin and Orbital Order of the Vanadium Spinel MgV2O4
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• CdV2O4: A rare example of a collinear multiferroic spinel
• Homopolar bond formation in ZnV${}_2$O${}_4$ close to a metal-insulator transition
• Jahn-Teller Inactivity and Magnetic Frustration in GeCo${}_2$O${}_4$ Probed by Ultrasound Velocity Measurements
• Effect of pressure on the electronic and magnetic properties of CdV${}_2$O${}_4$: Density functional theory studies
• Comparative study of FeCr2S4 and FeSc2S4: Spinels with orbitally active A site
• Multiple lattice instabilities resolved by magnetic-field and disorder sensitivities in cubic paramagnetic phase of the orbital-degenerate frustrated spinel MgV${}_2$O${}_4$
• Orbital disorder induced by charge fluctuations in vanadium spinels
• Strain and Spin-Orbit Coupling Induced Orbital-Ordering in Mott Insulator BaCrO3
• Transverse acoustic phonon anomalies at intermediate wavevectors in MgV${}_2$O${}_4$
• Quantum criticality of vanadium chains with strong relativistic spin-orbit interaction
• Quantum Monte-Carlo study of magnetic ordering in ZnV2O4