First-principle studies on the electronic structure of Fe3O4(110) surface

Abstract

The first-principle was employed to study the six possible models for the Fe₃O₄ (110) surface, namely the AB-terminated surface (AB model), the AB-terminated with Fe_A vacancy (AB-Fe_A vac model), the AB-terminated with FeB vacancy (AB-Fe_B vac model), the B-terminated surface (B model), the B-terminated surface with FeB vacancy (B-Fe_B vac model) and the B-terminated surface with O vacancy (B-O vac model). 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 types of surface models. The half-metallic property remain 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.

Keywords

density functional theory, surface, electron density of states, magnetic properties