Stability, magnetic order, and electronic properties of ultrathin Fe3O4 nanosheets
(2020) In Physical Review B 101(15).- Abstract
- 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... (More)
- 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. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/3d862d97-c1b0-41db-bc91-8b2919782307
- author
- Olsson, Pär LU ; Merte, Lindsay LU and Grönbeck, Henrik
- organization
- publishing date
- 2020-04-23
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Physical Review B
- volume
- 101
- issue
- 15
- article number
- 155426
- publisher
- American Physical Society
- external identifiers
-
- scopus:85084401252
- ISSN
- 2469-9950
- DOI
- 10.1103/PhysRevB.101.155426
- language
- English
- LU publication?
- yes
- id
- 3d862d97-c1b0-41db-bc91-8b2919782307
- date added to LUP
- 2020-04-23 19:44:27
- date last changed
- 2022-04-18 21:51:03
@article{3d862d97-c1b0-41db-bc91-8b2919782307,
abstract = {{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.}},
author = {{Olsson, Pär and Merte, Lindsay and Grönbeck, Henrik}},
issn = {{2469-9950}},
language = {{eng}},
month = {{04}},
number = {{15}},
publisher = {{American Physical Society}},
series = {{Physical Review B}},
title = {{Stability, magnetic order, and electronic properties of ultrathin Fe<sub>3</sub>O<sub>4</sub> nanosheets}},
url = {{http://dx.doi.org/10.1103/PhysRevB.101.155426}},
doi = {{10.1103/PhysRevB.101.155426}},
volume = {{101}},
year = {{2020}},
}