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

doi:10.1016/j.cplett.2014.05.044

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

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

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.

Original language	English (US)
Pages (from-to)	81-84
Number of pages	4
Journal	Chemical Physics Letters
Volume	607
DOIs	https://doi.org/10.1016/j.cplett.2014.05.044
State	Published - Jun 27 2014

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2014.05.044

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@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.",

}

TY - JOUR

T1 - Quantifying charge ordering by density functional theory

T2 - Fe 3O4 and CaFeO3

AU - Wang, Y.

AU - Lee, S. H.

AU - Zhang, L. A.

AU - Shang, S. L.

AU - Chen, L. Q.

AU - Derecskei-Kovacs, A.

AU - Liu, Z. K.

N1 - 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.

PY - 2014/6/27

Y1 - 2014/6/27

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/84902353998

UR - https://www.scopus.com/pages/publications/84902353998#tab=citedBy

U2 - 10.1016/j.cplett.2014.05.044

DO - 10.1016/j.cplett.2014.05.044

M3 - Article

AN - SCOPUS:84902353998

SN - 0009-2614

VL - 607

SP - 81

EP - 84

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

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