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000189162 1001_ $$0P:(DE-Juel1)130975$$aSlipukhina, Ivetta$$b0$$eCorresponding Author$$ufzj
000189162 245__ $$aElectronic and magnetic properties of the Ti$_{5}$O$_{9}$ Magnéli phase
000189162 260__ $$aCollege Park, Md.$$bAPS$$c2014
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000189162 520__ $$aStructural, electronic, and magnetic properties of Ti5O9 have been studied by ab initio methods in low-, intermediate-, and high-temperature phases. We have found the charge and orbital order in all three phases to be nonunique, and the formation of Ti3+−Ti3+ bipolaronic states less likely as compared to Ti4O7. Several quasidegenerate magnetic configurations were calculated to have different width of the band gap, suggesting that the reordering of the unpaired spins at Ti3+ ions might at least partially be responsible for the changes in conductivity of this material.
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000189162 7001_ $$0P:(DE-Juel1)130799$$aLežaić, M.$$b1$$ufzj
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