Orbital Ordering in Fe$_{1-x}$Mn$_x$V$_2$O$_4$: A First Principles Study

Dibyendu Dey; T. Maitra; A. Taraphder

doi:10.1103/PhysRevB.93.195133

paper

Orbital Ordering in Fe $_{1 - x}$ Mn $_{x}$ V $_{2}$ O $_{4}$ : A First Principles Study

arXiv:1511.08673 · doi:10.1103/PhysRevB.93.195133

Abstract

Long range orbital order has been investigated in Fe $_{1 - x}$ Mn $_{x}$ V $_{2}$ O $_{4}$ as a function of doping (x) using first principles density functional theory calculations including the effects of Coulomb correlation and spin-orbit interaction within GGA+U and GGA+U+SO approximations. Through a detailed analysis of corresponding Wannier orbital projections of the Vanadium d bands, we have clearly established that for x $\leq$ 0.6, the orbital order at V sites consists of a linear superposition of d $_{x z}$ and d $_{y z}$ orbitals of the type d $_{x z} \pm$ d $_{y z}$ . Within each ab-plane a ferro-orbital ordering of either d $_{x z}$ +d $_{y z}$ or d $_{x z}$ -d $_{y z}$ is observed which alternates in successive ab-planes along the c-direction. On the contrary, for x $>$ 0.6, it is the d $_{x z}$ or d $_{y z}$ orbital which orders at V sites in successive ab-planes along c-direction (so called A-type ordering). At Fe sites, we observe an orbital ordering of d $_{x^{2} - y^{2}}$ orbitals for x $\leq$ 0.6 and d $_{z^{2}}$ orbitals for x $>$ 0.6. Effect of spin-orbit interaction on orbital ordering is found to be not significant in the entire range of doping studied.

8 pages, 7 figures

Orbital Ordering in Fe $_{1 - x}$ Mn $_{x}$ V $_{2}$ O $_{4}$ : A First Principles Study

Abstract

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Orbital Ordering in Fe $_{1 - x}$ Mn $_{x}$ V $_{2}$ O $_{4}$ : A First Principles Study