Regensburg 2010 – scientific programme
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O: Fachverband Oberflächenphysik
O 41: Poster Session I (Semiconductor Substrates: Epitaxy and growth; Semiconductor Substrates: Adsorbtion; Semiconductor Substrates: Solid-liquid interfaces; Semiconductor Substrates: Clean surfaces; Oxides and insulators: Epitaxy and growth; Oxides and insulators: Adsorption; Oxides and insulators: Clean surfaces; Organic, polymeric and biomolecular films - also with adsorbates; Organic electronics and photovoltaics, Surface chemical reactions; Heterogeneous catalysis; Phase transitions; Particles and clusters; Surface dynamics; Surface or interface magnetism; Electron and spin dynamics; Spin-Orbit Interaction at Surfaces; Electronic structure; Nanotribology; Solid/liquid interfaces; Graphene; Others)
O 41.73: Poster
Tuesday, March 23, 2010, 18:30–21:00, Poster B1
Ab initio Insight on Magnetism and Electronic Properties of Fe(001)-p(1x1)O Surface — •Corina Etz1, Arthur Ernst1, Serghei Ostanin1, Wolfram Hergert2, and Ingrid Mertig2 — 1Max Planck Intitute of Microstructure Physics, Halle, Germany — 2Martin Luther University, Halle, Germany
Besides the electronic structure changes and the enhanced magnetism, the surfaces can undergo further intriguing changes due to relaxations, impurities, oxidation etc.
In the present contribution we chose to present an ab initio study of the electronic structure and the magnetic properties of the bcc Fe(001) surface. In order to be able to correlate our results with the latest experimental observations, we have investigated the pure Fe(001) surface taking into account the effect of structural relaxations on its magnetic properties. Since Fe reacts strongly with oxygen, we also studied the iron surface in the presence of oxygen, i.e. Fe(001)-p(1×1)O. The comparison between the magnetic and electronic properties between the clean Fe surface and the oxygen covered one, revealed that the oxygen layer leads to a stabilization of the magnetism in the system. Furthermore, the Fe(001)-p(1×1)O presents a spin–filter capability, which provides the system a great potential for practical applications.
This first principles study was performed using a multi–code approach. The structural relaxations were investigated using VASP. While by means of the Korringa–Kohn–Rostocker Green’s function method, including the self interaction corrections (KKR–SIC), the electronic and magnetic properties were studied.