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

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.

arXiv comment8 pages, 5 figures. Submitted to Phys. Rev. B

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