Ferro and antiferro orbital ordering in Fe0.5Mn0.5V2O4

Abstract

Using density functional theory calculations, we have investigated the orbital ordering in Fe0.5Mn0.5V2O4 where Fe and V sites are orbitally active. Our first principles study within GGA+U and GGA+U+SO shows ferro-orbital ordering of dx2-y2 orbital at all Fe sites, whereas A-type antiferro-orbital ordering at V sites where one 3d electron occupies dxy orbital at every V site and another electron occupies either 1/v2 (dxz + dyz) or 1/v2 (dxz - dyz) orbital alternatively along c axis. Insulating nature and the orbital ordering of this compound are found to be correlation driven while the effect of spin-orbit interaction on orbital ordering is not significant. © 2016 Author(s).