Regensburg 2016 – scientific programme

Parts | Days | Selection | Search | Updates | Downloads | Help

O: Fachverband Oberflächenphysik

O 81: Oxides and Insulator Surfaces I

O 81.6: Talk

Thursday, March 10, 2016, 12:00–12:15, H4

DFT calculations of the electronic and atomic structure of metal-oxide nanowires formed on Ir(100) — Florian Mittendorfer¹, Pascal Ferstl², Matthias Gubo², Klaus Heinz², M.Alexander Schneider², Lutz Hammer², and •Josef Redinger¹ — ¹Inst. of Applied Physics, TU Wien, Vienna, Austria — ²Lehrstuhl für Festkörperphysik, Univ. Erlangen-Nürnberg, Erlangen, Germany

Recently, a self-organized growth of quasi one-dimensional ordered cobalt oxide nanowires on the Ir(100) surface has been witnessed. By deposition of 1/3 ML Co in oxygen rich conditions nanowires of either CoO₂ or CoO₃ stoichiometry are formed, which bind via oxygen to the Ir substrate and leave the Co chains almost completely decoupled from the substrate. We report on DFT calculations for nanowires of CoO₂ and CoO₃ type as well as their Ni, Fe and Mn analogues. We find a very good agreement with experimental data concerning structural details and predict an electronic structure which is not strictly one-dimensional, despite the structural decoupling of the metal atoms from the substrate. First results of collinear calculations indicate a change of magnetism proceeding from nonmagnetic NiO₂, via ferromagnetic CoO₂ and FeO₂ to antiferromagnetic MnO₂.