Quantifying charge ordering by density functional theory: Fe 3O4 and CaFeO3

Y. Wang, S. H. Lee, L. A. Zhang, S. L. Shang, L. Q. Chen, A. Derecskei-Kovacs, Z. K. Liu

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)81-84
Number of pages4
JournalChemical Physics Letters
StatePublished - Jun 27 2014

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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