| AVS 61st International Symposium & Exhibition | |
| Magnetic Interfaces and Nanostructures | Tuesday Sessions |
| Session MI-TuP |
| Session: | Magnetic Interfaces Poster Session |
| Presenter: | Sholeh Alaei, Middle East Technical University, Turkey |
| Authors: | S. Alaei, Middle East Technical University, Turkey S. Erkoc, Middle East Technical University, Turkey S. Jalili, Computational Physical Sciences Research Laboratory, School of Nano-Science, Institute for Research in Fundamental Sciences (IPM), Iran (Islamic Republic of) |
| Correspondent: | Click to Email |
In this paper, the electronic, magnetic and structural properties of (Fe2O3)n (n = 2-5) clusters were studied using Density Functional Theory. It came out that the most stable structures for n = 2, 3 and n = 4, 5 were ferrimagnetic and antiferromagnetic, respectively. The states with completely geometrical symmetry were spin-symmetric also, i.e. had equal atomic magnetic moments. It was found that by increasing ‘n’, the binding energy (Eb) increased, while such an observation was not seen for n = 4 and n = 5 and the binding energies were equal in these cases. An interesting result was that one of the states for n = 4 (n4-1) was a half-metallic antiferromagnet, which is important in spintronics applications. The most of the considered clusters were semi-metal or half-metal due to presence of Fe atoms.