Abstract
Structural, electronic, and magnetic properties of 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 bipolaronic states less likely as compared to . Several quasidegenerate magnetic configurations were calculated to have different width of the band gap, suggesting that the reordering of the unpaired spins at ions might at least partially be responsible for the changes in conductivity of this material.
- Received 6 August 2014
- Revised 7 October 2014
DOI:https://doi.org/10.1103/PhysRevB.90.155133
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