Berlin 2005 – wissenschaftliches Programm
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O: Oberflächenphysik
O 26: Oxide und Isolatoren I
O 26.2: Vortrag
Samstag, 5. März 2005, 15:15–15:30, TU EB202
Theoretical Study of the Fe3O4(111) Surface Structure and Physical Properties — •Aleksey Kuznetsov, Martin Friák, and Matthias Scheffler — Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany
The Fe3O4(111) surface has been studied intensively since several years due to its potential application in spintronics (Yu. S. Dedkov et al., Phys. Rev. B 65 (2002) 064417). The unreconstructed surface can expose six possible terminations, but only three of them have been clearly resolved experimentally (e.g. N. Berdunov et al., Phys. Rev. B 70 (2004) 085404). Moreover, self-consistent band structure calculations of the Fe3O4(111) surface are still lacking.
We present the results for the different surface terminations, in particular addressing the stability, electronic structures, and magnetic properties. Employing ab initio atomistic thermodynamics we identified the most stable surface termination. All calculations were performed using density-functional theory together with the all-electron full-potential linearized augmented plane-wave method as implemented in the WIEN2k code.