Stability, magnetic order, and electronic properties of ultrathin Fe3O4 nanosheets
Artikel i vetenskaplig tidskrift, 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

Författare

Par A. T. Olsson

Lunds universitet

Malmö universitet

Lindsay R. Merte

Malmö universitet

Henrik Grönbeck

Chalmers, Fysik, Kemisk fysik

Physical Review B

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

Vol. 101 15 155426

Ämneskategorier

Oorganisk kemi

Materialkemi

Den kondenserade materiens fysik

DOI

10.1103/PhysRevB.101.155426

Mer information

Senast uppdaterat

2023-06-15