Proposed Orbital Ordering in MnV2O4 from First-principles Calculations
Abstract
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.
Cite
@article{arxiv.0903.0254,
title = {Proposed Orbital Ordering in MnV2O4 from First-principles Calculations},
author = {S. Sarkar and T. Maitra and Roser Valenti and T. Saha-Dasgupta},
journal= {arXiv preprint arXiv:0903.0254},
year = {2015}
}
Comments
Revised version. To appear in Phys. Rev. Lett