@article{59d98314b7b3430eb065921370d6c143,
title = "Quantifying charge ordering by density functional theory: Fe 3O4 and CaFeO3",
abstract = "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.",
author = "Y. Wang and Lee, {S. H.} and Zhang, {L. A.} and Shang, {S. L.} and Chen, {L. Q.} and A. Derecskei-Kovacs and Liu, {Z. K.}",
note = "Funding Information: This paper was written with supports of the U.S. Department of Energy under Contract No. DE-FC26-98FT40343 (Wang, Lee, Zhang and Liu), the DOE Basic Sciences under Grant No. DOE DE-FG02-07ER46417 (Wang and Chen), and the National Science Foundation through grant DMR-1310289 (Shang and Liu). The simulations were carried out on computer clusters at Penn State partially supported by instrumentation funded by the National Science Foundation through grant OCI-0821527. Some of the calculations were performed at the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.",
year = "2014",
month = jun,
day = "27",
doi = "10.1016/j.cplett.2014.05.044",
language = "English (US)",
volume = "607",
pages = "81--84",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier B.V.",
}