Structure, stability and magnetic properties of the Fe 3O 4(1 1 0) surface: Density functional theory study

Abstract

Six surface models for the Fe 3O 4(1 1 0) surface were studied using the density functional theory (DFT), namely the AB-terminated surface (AB model), the AB-terminated with Fe A vacancy (AB-Fe A vac model), the AB-terminated with Fe B vacancy (AB-Fe B vac model), the B-terminated surface (B model), the B-terminated surface with Fe B vacancy (B-Fe B vac model), and the B-terminated surface with O vacancy (B-O vac model). Here, A and B denoted the Fe cations in tetrahedrally (Fe A) and octahedrally (Fe B) 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-Fe A vac, AB-Fe B vac, B and the B-Fe B vac models have ferrimagnetic properties, while the B-O vac model has antiferromagnetic property.