A hybrid-exchange density-functional theory study of the electronic structure of ${\mathrm{MnV}}_2{\mathrm{O}}_4$: Exotic orbital ordering in the cubic structure

Abstract

The electronic structures of the cubic and tetragonal ${\mathrm{MnV}}_2{\mathrm{O}}_4$ have been studied by using hybrid-exchange density functional theory. The computed electronic structure of the tetragonal phase shows an anti-ferro orbital ordering on V sites and a ferrimagnetic ground state (the spins on V and Mn are anti-aligned). These results are in a good agreement with the previous theoretical result obtained from the local-density approximation+$U$ methods [S. Sarkar, et. al., Phys. Rev. Lett. 102, 216405 (2009)]. Moreover, the electronic structure, especially the projected density of states of the cubic phase has been predicted with a good agreement with the recent soft x-ray spectroscopy experiment. Similar to the tetragonal phase, the spins on V and Mn in the cubic structure favour a ferrimagnetic configuration. Most interesting is that the computed charge densities of the spin-carrying orbitals on V in the cubic phase show an exotic orbital ordering, i.e., a ferro-orbital ordering along [110] but an anti-ferro-orbital ordering along [$\overline{1}$10].

arXiv comment7 pages and 5 figures

References in corpus (10)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Orbitronics: the Intrinsic Orbital Hall Effect in p-Doped Silicon
• Magnetic and orbital ordering in the spinel MnV2O4
• Orbital Freezing in FeCr2S4 Studied by Dielectric Spectroscopy
• Orbital ordering and frustrations
• Proposed Orbital Ordering in MnV2O4 from First-principles Calculations
• Direct observation of charge order and orbital glass state in multiferroic LuFe2O4
• Quantum 120-degree model on pyrochlore lattice: orbital ordering in MnV2O4
• Orbital ice: an exact Coulomb phase on the diamond lattice
• Magnetic Field Induced Transition in Vanadium Spinels