Journal
PHYSICAL REVIEW LETTERS
Volume 102, Issue 21, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.102.216405
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- SFB/TRR49 program
- CSIR
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Based on density functional calculations, we propose a possible orbital ordering in MnV2O4 which consists of orbital chains running along crystallographic a and b directions with orbitals rotated alternatively by about 45 degrees within each chain. We show that the consideration of correlation effects as implemented in the local spin density approximation +U approach is crucial for a correct description of the space group symmetry. This implies that the correlation-driven orbital ordering has a strong influence on the structural transitions in this system. Inclusion of spin-orbit effects does not seem to influence the orbital ordering pattern. We further find that the proposed orbital arrangement favors a noncollinear magnetic ordering of V spins, as observed experimentally. Exchange couplings among V spins are also calculated and discussed.
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