Electronic structure near antiphase boundaries in magnetite

R Arras, L Calmels, B Warot-Fonrose
2010 Journal of Physics, Conference Series  
Electronic structure near antiphase boundaries in magnetite To cite this article: R Arras et al 2010 J. Phys.: Conf. Ser. 200 032004 View the article online for updates and enhancements. Related content Electronic structure and interface states at the Fe 3 O 4 /MgO(100) interface R Arras, L Calmels and B Warot-Fonrose -Electronic structure near cationic defects in magnetite R Arras, B Warot-Fonrose and L Calmels -Ground state study of Electronic and Magnetic Properties of Co2MnZ (Z = Ge, Sn)
more » ... MnZ (Z = Ge, Sn) type Heusler Compounds : A first Principle Study D P Rai, Sandeep, M P Ghimire et al. -Recent citations Half-metallicity, magnetic moments, and gap states in oxygen-deficient magnetite for spintronic applications R. Arras et al -This content was downloaded from IP address on 24/07Abstract. Magnetite (Fe3O4) is a magnetic material with potentially interesting properties for applications in spintronics. The promising properties of this oxide are unfortunately affected by several kinds of structural defects which locally modify the electronic structure. We have calculated the density of states in the vicinity of the important defects which are the antiphase boundaries. The calculations have been performed with the LSDA+U approximation. This approximation is suitable to study transition metal oxides with important correlation effects between 3d electrons, as we have first shown for perfect bulk magnetite, by comparing the density of states calculated with the LSDA, LSDA+U, and PBE0 approximations. Our calculations show that antiphase boundaries are responsible for the existence of new localised electron states (defect states) which modify the electric properties, the energy gaps and the Fe magnetic moments.
doi:10.1088/1742-6596/200/3/032004 fatcat:ifxgbc3tzrcezkgwdkyonwvvky