First-principles calculations were made of the electronic structure near to an antiphase boundary in magnetite, with the shift vector along the [110] direction and a {110} boundary plane. Firstly, the local spin-density approximation was used to calculate the ground-state energy of a super-cell with two magnetite grains separated by an antiphase boundary, and it was found that this energy was lower when magnetite grains were coupled ferromagnetically. The LDA+U approximation had later been used for an accurate description of the density of states near the boundary. The results showed that localized electron states could exist in the vicinity of the structural defect. A clear description of the dispersion of these antiphase boundary states was given.

Electronic Structure Near an Antiphase Boundary in Magnetite. R.Arras, L.Calmels, B.Warot-Fonrose: Physical Review B, 2010, 81[10], 104422