title: Effect of spin-orbit coupling on magnetic and orbital order in MgV2O4.
abstract: Recent measurements on MgV(2)O(4) single crystals have reignited the debate on the role of spin-orbit (SO) coupling in dictating the orbital order in vanadium spinel systems. Density functional theory calculations were performed using the full-potential linearized augmented-plane-wave method within the local spin density approximation (LSDA), Coulomb correlated LSDA (i.e. LSDA + U), and with SO interaction (LSDA + U + SO) to study the magnetic and orbital ordering in the low temperature phase of MgV(2)O(4). It is observed that, in the experimental antiferromagnetic phase, the spin-orbit coupling affects the orbital order differently in alternate V-atom chains along the c-axis. This observation is consistent with the experimental prediction that the effect of spin-orbit coupling is intermediate between those in the cases of ZnV(2)O(4) and MnV(2)O(4).
authors: Department of Physics, Indian Institute of Technology Roorkee, Roorkee-247667, Uttarakhand, India.
authors: Ramandeep
authors: R
authors: Kaur
authors: Tulika
authors: T
authors: Maitra
authors: Tashi
authors: T
authors: Nautiyal
mesh_terms: D003198:Computer Simulation; D004578:Electron Spin Resonance Spectroscopy; D017616:Magnesium Compounds / Q000737:chemistry*; D060526:Magnetic Fields; D008956:Models, Chemical; D010087:Oxides / Q000737:chemistry*; D011789:Quantum Theory; D017968:Vanadium Compounds / Q000737:chemistry*
chemical_list: D017616:Magnesium Compounds; D010087:Oxides; D017968:Vanadium Compounds