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. 2016 Dec 7;7:13745. doi: 10.1038/ncomms13745

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Copyright © 2016, The Author(s)

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(a) Total electronic density of states (DOS) for a perfect 120 atom YMnO₃ cell and a 121 atom cell of YMnO₃ with one O_i (YMnO_3.04). (b) Atomic DOS showing the d states for Mn³⁺ and Mn⁴⁺ coordinating O_i compared with Mn³⁺ d states in a stoichiometric cell. (c) Atomic DOS showing the p states of O_i compared with p states for apical and planar oxygens in a stoichiometric cell. (d) Atomic DOS showing the d states of the closest Y1 and Y2 to O_i compared with the average Y d states in a stoichiometric cell.