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O: Fachverband Oberflächenphysik

O 37: Posters: Plasmonics, Electronic Structure and Spin-Orbit Interaction, Semiconductor and Insulator Surfaces, Nanostructures

O 37.53: Poster

Dienstag, 1. April 2014, 18:30–22:00, P2

Electronic and magnetic properties of the MnO(001), FeO(001), CoO(001), and NiO(001) surfaces — •Andreas Schrön and Friedhelm Bechstedt — Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany

Due to their antiferromagnetic ordering, the 3d transition metal monoxides (TMOs) MnO, FeO, CoO, and NiO provide important benchmark materials for novel methods to investigate magnetic structures with atomic resolution. However, only little is known about the orientation of the local magnetic moments of the TM ions with respect to the bulk. The effect on the broken symmetry at surfaces, e.g. on the size and orientation of the local magentic moments, has not been investigated yet.

We present ab-initio calculations of the TMO(001) surfaces in order to approach the open questions related to the reduced symmetry at their surfaces. The calculations have been performed in the framework of spin-polarized density functional theory (DFT). Exchange and correlation (XC) are treated within the local density approximation (LDA) and an additional on-site Coulomb interaction U acting on the transition-metal 3d shells is included (LDA+U). Spin-orbit interaction is included self-consistently during all calculations and non-collinear arrangements are allowed.

We focus especially on the influence of the broken symmetry at the surface on the magnitude and orientation of the local magnetic moments of the 3d TM ions.