The First-Principles Study On The Based Fe₃O₄ Of Half-Metallic Properties

Half-metal materials are very important spintronic materials, Fe₃O₄ can be prepared simply because they have high Curie temperature, large room-temperature spin-polarization. Fe₃O₄ magnetic resistance is not large enough, it is difficult to meet the actual requirements, so look for magnetic materials research hotspots of resistance larger. In this paper, by the full-potential linearized augmented plane wave method within the generalized gradient approximation study on the half-metallic of based on Fe₃O₄. The main contents involve:We are using the density functional theory (DFT) and the initio simulation package WIEN2k, and by calculation the electronic structures of bulk Fe₃O₄ validate the correctness of theoretical and package.We can know that the A-model (FeA-terminate surface) and B-model (FeB and O terminate surface), and by the density of states (DOS) and band structures, we can know that the A-model destroyed the half-metallic properties, due to surface states. But B-model (FeB and O terminate surface) kept half-metallic properties. The reason for this the reduced coordination number of Fe (surface) atoms and very good explains experimental phenomena.Fe-ions on A-sites or B-sites of Fe₃O₄ are substituted by doped 4d transition metals Mo, Nb, Zr, Y, by calculation energy of materials, we found that the most stable structure of ferrimagnetic. Their spin-polarized state densities and energy band structures are calculated in systerm. Many new half-metal materials including MoFe₂O₄, NbFe₂O₄, ZrFe₂O₄, YFe₂O₄, FeY2O4 are prefaced from calculation. Therefore, the magnetoresistance of MoFe₂O₄, NbFe₂O₄, ZrFe₂O₄, YFe₂O₄ and FeY₂O₄ is larger than that of Fe₃O₄, so that they have wider application probability in spintronics.