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Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory
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Frandsen, Benjamin A., Brunelli, Michela, Page, Katharine, Uemura, Yasutomo J., Staunton, Julie B. and Billinge, S. J. L. (2016) Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory. Physical Review Letters, 116 (19). pp. 1-5. 197204. doi:10.1103/PhysRevLett.116.197204
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Official URL: http://dx.doi.org/10.1103/PhysRevLett.116.197204
Abstract
We present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ∼1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominated by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. The Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.
| Item Type: | Journal Article | ||||||
|---|---|---|---|---|---|---|---|
| Subjects: | Q Science > QD Chemistry | ||||||
| Divisions: | Faculty of Science > Physics | ||||||
| Library of Congress Subject Headings (LCSH): | Density functionals | ||||||
| Journal or Publication Title: | Physical Review Letters | ||||||
| Publisher: | American Physical Society | ||||||
| ISSN: | 0031-9007 | ||||||
| Official Date: | 11 May 2016 | ||||||
| Dates: |
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| Volume: | 116 | ||||||
| Number: | 19 | ||||||
| Number of Pages: | 5 | ||||||
| Page Range: | pp. 1-5 | ||||||
| Article Number: | 197204 | ||||||
| DOI: | 10.1103/PhysRevLett.116.197204 | ||||||
| Status: | Peer Reviewed | ||||||
| Publication Status: | Published | ||||||
| Funder: | National Science Foundation (U.S.) (NSF), United States. Department of Energy. Office of Science, United States. Department of Energy. Office of Basic Energy Sciences (OBES), Engineering and Physical Sciences Research Council (EPSRC) | ||||||
| Grant number: | OISE-0968226 (NSF), DMR-1436095 (NSF), DGE-11-44155 (NSF), DE-SC00112704 (DOE), EP/J006750/1 (EPSRC), DE-AC52-06NA25396 (DOE) |
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