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 (9)

• Structural, orbital, and magnetic order in vanadium spinels
• Orbital and spin chains in ZnV2O4
• Enhanced magnetic moment and conductive behavior in NiFe2O4 spinel ultrathin films
• Magnetic transition and orbital degrees of freedom in vanadium spinels
• The electronic structure of the heavy fermion metal $Li{V}_2{O}_4$
• Electronic structure and magnetic interactions in LiV2O4
• Orbital order in vanadium spinels
• Effects of Fe substitution on the electronic, transport, and magnetic properties of ZnGa${}_2$O${}_4$: A systematic ab-initio study
• Theory of successive transitions in vanadium spinels and order of orbitals and spins

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