Effect of spin-orbit coupling on magnetic and orbital order in MgV${}_2$O${}_4$

Abstract

Recent measurements on MgV${}_2$O${}_4$ single crystal 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+U, and with SO interaction (LSDA+U+SO) to study the magnetic and orbital ordering in low temperature phase of MgV${}_2$O${}_4$. It is observed that the spin-orbit coupling in the experimentally observed antiferromagnetic phase, affects the orbital order differently in alternate V-atom chains along c-axis. This observation is found to be consistent with the experimental prediction that the effect of spin-orbit coupling is intermediate between that in case of ZnV${}_2$O${}_4$ and MnV${}_2$O${}_4$.

6 pages and 4 figures

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• Study of ground state phases for spin-1/2 Falicov-Kimball model on a triangular lattice
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• Orbital Magnetic Field Driven Metal-Insulator Transition in Spinless Extended Falicov-Kimball Model on A Triangular Lattice
• Transverse acoustic phonon anomalies at intermediate wavevectors in MgV${}_2$O${}_4$
• The Role of Intra- and Inter-site exchange correlations in the Extended Falicov-Kimball Model on a Triangular Lattice
• Possible routes to superconductivity in the surface layers of V-doped Mg${}_{1-\delta }$Ti${}_2$O${}_4$ through multiple charge transfers and suppression of Jahn-Teller activity
• Electronic structure study of vanadium spinels by using density functional theory and dynamical mean field theory