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arXiv · 1408.2542

Electronic and magnetic properties of the Ti$_5$O$_9$ Magnéli phase

I. Slipukhina·M. Ležaić
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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.

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I. Slipukhina, M. Ležaić. 2014-08-06. Electronic and magnetic properties of the Ti$_5$O$_9$ Magnéli phase. https://doi.org/10.1103/physrevb.90.155133

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