Electronic and magnetic properties of the Ti$_5$O$_9$ Magn\'eli phase

TL;DR

This study uses ab initio methods to analyze the structural, electronic, and magnetic properties of Ti$_5$O$_9$ across different temperature phases, revealing unstable charge/orbital order and potential spin reordering effects on conductivity.

Contribution

It provides new insights into the electronic and magnetic behavior of Ti$_5$O$_9$, highlighting the instability of charge/orbital order and the role of spin reordering in conductivity changes.

Findings

Charge and orbital order are non-stable in all phases.

Ti$^{3+}$-Ti$^{3+}$ bipolaronic states are less likely than in Ti$_4$O$_7$.

Different magnetic configurations affect the band gap width.

Abstract

Structural, electronic and magnetic properties of Ti$_5$O$_9$ have been studied by \textit{ab initio} methods in low-, intermediate- and high-temperature phases. We have found the charge and orbital order in all three phases to be non-stable, and the formation of Ti$^{3+}$-Ti$^{3+}$ bipolaronic states less likely as compared to Ti$_4$O$_7$. Several quasidegenerate magnetic configurations were calculated to have different width of the band gap, suggesting that the reordering of the unpaired spins at Ti$^{3+}$ ions might at least partially be responsible for the changes in conductivity of this material.