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

TL;DR

This study uses first-principles calculations to analyze the orbital order in NaTiO$_2$, confirming experimental predictions and revealing its poor metallic behavior without a metal-insulator transition.

Contribution

It provides a detailed ab-initio analysis of orbital ordering in NaTiO$_2$, aligning with recent experimental findings and clarifying its electronic properties.

Findings

Orbital order in low-temperature NaTiO$_2$ matches experimental predictions.

Spectral weight transfer indicates strong correlations but no metal-insulator transition.

NaTiO$_2$ exhibits poor metallic behavior consistent with transport data.

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.