2009/03/31 by Soumyajit Sarkar, S. Sarkar, T. Maitra +4 · 4 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Atomic orbital #Chemistry #Condensed matter physics #Crystallography #Electron #Molecular orbital #Molecule #Multiferroics and related materials #Physics #Quantum mechanics #Spin (aerodynamics) #Spins #Thermodynamics #Transition Metal Oxide Nanomaterials #cond-mat.str-el
paper · pdf · doi:10.1103/physrevlett.102.216405
Revised version. To appear in Phys. Rev. Lett
arxiv created 2009/05/22 · openalex publication_date 2009/05/29 · arxiv updated 2015/05/12 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.