Structure, stability and magnetic properties of the Fe3O4(1 1 0) surface: Density functional theory study

Six surface models for the Fe3O4(1 1 0) surface were studied using the density functional theory (DFT), namely the AB-terminated surface (AB model), the AB-terminated with FeA vacancy (AB-FeA vac model), the AB-terminated with FeB vacancy (AB-FeB vac model), the B-terminated surface (B model), the B-terminated surface with FeB vacancy (B-FeB vac model), and the B-terminated surface with O vacancy (B-O vac model). Here, A and B denoted the Fe cations in tetrahedrally (FeA) and octahedrally (FeB) coordinated interstices. The stability, the electronic structure and the magnetic properties of the six surface models were also calculated. The results predict that the B-O vac model is more stable than other surface models. The half-metallic property remains in the AB and B models, while the other four surface models exhibit metallic properties. At the same time, the AB, AB-FeA vac, AB-FeB vac, B and the B-FeB vac models have ferrimagnetic properties, while the B-O vac model has antiferromagnetic property.