Stability, magnetic order, and electronic properties of ultrathin Fe3O4 nanosheets
Journal article, 2020

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.

FEO

ALPHA-FE2O3

ADSORPTION

OXIDE

TOTAL-ENERGY CALCULATIONS

TRANSITION

FILMS

GAP

METALS

INITIO MOLECULAR-DYNAMICS

Author

Par A. T. Olsson

Lund University

Malmö university

Lindsay R. Merte

Malmö university

Henrik Grönbeck

Chalmers, Physics, Chemical Physics

PHYSICAL REVIEW B

2469-9950 (ISSN) 2469-9969 (eISSN)

Vol. 101 15 155426

Subject Categories

Inorganic Chemistry

Materials Chemistry

Condensed Matter Physics

DOI

10.1103/PhysRevB.101.155426

More information

Latest update

6/15/2020