Berlin 2012 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 35: Poster Session II (Polymeric biomolecular films; Nanostructures; Electronic structure; Spin-orbit interaction; Phase transitions; Surface chemical reactions; Heterogeneous catalysis; Particles and clusters; Surface magnetism; Electron and spin dynamics; Surface dynamics; Methods; Electronic structure theory; Functional molecules)
O 35.75: Poster
Dienstag, 27. März 2012, 18:15–21:45, Poster B
(001) and (011) Surfaces of MnO and NiO — •Mihail Granovskij1,2, Andreas Schrön1,2, and Friedhelm Bechstedt1,2 — 1Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany — 2ETSF
In the paramagnetic state the ground-state crystal structure of the 3d transition metal oxides (TMOs) MnO and NiO is given by an ideal rock-salt (rs) structure. Below their respective Néel temperature, however, they are characterized by the formation of an antiferromagentic ordering AFM2 which is acompanied by a rhombohedral distortion along the [111] direction. The intersection of the thermally swichable magnetic ordering AFM2 with the crystal surfaces makes TMO surfaces ideal benchmark-materials for the investigation of recent magnetic surface probing techinques such as spin-polarized scanning tunneling microscopy (SP-STM) and magnetic exchange force microscopy (MExFM).
We present a density functional theory (DFT) study of the (001) and (011) surfaces of MnO and NiO. Exchange and correlation are treated within the generalized-gradient approximation (GGA) to DFT within the parametrization of Perdew, Burke, and Ernzerhof (PBE). For a proper treatment of the on-site Coulomb interaction, we correct with an effective interaction U according to Dudarev’s approximation (GGA+U).