Proposed Orbital Ordering in MnV2O4 from First-principles Calculations

Details Proposed Orbital Ordering in MnV2O4 from First-principles Calculations Proposed Orbital Ordering in MnV2O4 from First-principles Calculations

2009-03-02

arxiv.org/abs/0903.0254v2

Physics

Condensed Matter

Strongly Correlated Electrons

Revised version. To appear in Phys. Rev. Lett

Scientific paper

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 (LSDA)+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 favours a noncollinear magnetic ordering of V spins, as observed experimentally. Exchange couplings among V spins are also calculated and discussed.

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