Orbital order in ZnV$_2$O$_4$

Details Orbital order in ZnV$_2$O$_4$ Orbital order in ZnV$_2$O$_4$

2007-01-22

arxiv.org/abs/cond-mat/0701528v2

Phys. Rev. Lett. 99, 126401 (2007)

Physics

Condensed Matter

Strongly Correlated Electrons

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

Scientific paper

10.1103/PhysRevLett.99.126401

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.

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