Quantifying charge ordering by density functional theory: Fe3O4 and CaFeO3

[Display omitted] •Charge ordering is quantitatively predicted in terms of Born effective charge.•Charge differences between the disproportionated Fe ions are ∼2e in CaFeO3.•Fe3O4 is understood by the charge separation ∼2e instead of ∼1e. We demonstrate that charge ordering can be quantitatively pre...

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Bibliographic Details
Published in:Chemical physics letters 2014-06, Vol.607, p.81-84
Main Authors: Wang, Y., Lee, S.H., Zhang, L.A., Shang, S.L., Chen, L.-Q., Derecskei-Kovacs, A., Liu, Z.-K.
Format: Article
Language:English
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Summary:[Display omitted] •Charge ordering is quantitatively predicted in terms of Born effective charge.•Charge differences between the disproportionated Fe ions are ∼2e in CaFeO3.•Fe3O4 is understood by the charge separation ∼2e instead of ∼1e. We demonstrate that charge ordering can be quantitatively predicted by analyzing the Born effective charge (BEC), resolving the long-standing discrepancy between first-principles charge analysis and the nominal concepts of charge disproportionation in Fe3O4 and CaFeO3. In particular, the BEC differences between the disproportionated Fe ions are calculated to be ∼2e, being in excellent agreement with the nominal charge separation in CaFeO3 while suggesting the charge disproportionation in Fe3O4 is understood by the charge separation ∼2e instead of the nominal separation of ∼1e.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2014.05.044