Orbital order in NaTiO${}_2$ : A first principles study

Abstract

The debate over the orbital order in layered triangular lattice system NaTiO${}_2$ has been rekindled by the recent experiments of McQueen, et al. \cite{cava} on NaVO${}_2$ ({\em Phys. Rev. Lett.} {\bf 101}, 166402 (2008)). In view of this, the nature of orbital ordering, in both high and low temperature states, is studied using an ab-initio electronic structure calculation. The orbital order observed in our calculations in the low temperature structure of NaTiO${}_2$ is consistent with the predictions of McQueen, et. al. An LDA plus dynamical mean-field calculation shows considerable transfer of spectral weight from the Fermi level but no metal- insulator transition, confirming the poor metallic behaviour observed in transport measurements.

6 pages, 6 figures

References in corpus (6)

• Orbitally-driven Peierls state in spinels
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Cited by in corpus (2)

• Rearrangement of Van-der-Waals Stacking and Formation of a Singlet State at $T=90$ K in a Cluster Magnet
• Modulated, three-directional, and polar structural instability in layered $d^1$ NaTiO${}_2$