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Stability, magnetic order, and electronic properties of ultrathin Fe3O4 nanosheets
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Lund Univ, Div Mech, SE-22100 Lund, Sweden..ORCID iD: 0000-0002-7606-1673
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).ORCID iD: 0000-0002-3213-4199
Chalmers Univ Technol, Dept Phys, SE-41296 Gothenburg, Sweden.;Chalmers Univ Technol, Competence Ctr Catalysis, SE-41296 Gothenburg, Sweden..
2020 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 101, no 15, article id 155426Article in journal (Refereed) Published
Abstract [en]

We study the stability, magnetic order, charge segregation, and electronic properties of a novel three-layered Fe3O4 film by means of Hubbard-corrected density functional theory calculations. The stable film is predicted to consist of close-packed iron and oxygen layers, comprising a center layer with octahedrally coordinated Fe sandwiched between two layers with tetrahedrally coordinated Fe. The film exhibits an antiferromagnetic type I spin order. A charge analysis confirms that the stable structure has distinct charge segregation, with Fe2+ ions in the center layer and Fe3+ in the tetrahedral surface layers. Examination of the electronic band structures and densities of states shows that the bandgap is substantially reduced, from 2.4 eV for the bulk rocksalt to 0.3 eV for the film. The reduction in the bandgap is a consequence of the 2+ to 3+ change in oxidation state of Fe in the surface layers.

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American Physical Society, 2020. Vol. 101, no 15, article id 155426
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Condensed Matter Physics Materials Engineering
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URN: urn:nbn:se:mau:diva-17222DOI: 10.1103/PhysRevB.101.155426ISI: 000527884700003Scopus ID: 2-s2.0-85084401252OAI: oai:DiVA.org:mau-17222DiVA, id: diva2:1429618
Available from: 2020-05-12 Created: 2020-05-12 Last updated: 2024-02-05Bibliographically approved

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Olsson, Pär A TMerte, Lindsay R.

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