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MA: Magnetismus

MA 26: Electron Theory

MA 26.5: Talk

Thursday, March 30, 2006, 11:15–11:30, HSZ 401

Giant magneto-crystalline anisotropies in transition-metal monowires — •Yuriy Mokrousov^1,2, Gustav Bihlmayer², Stefan Heinze¹, and Stefan Blügel² — ¹Institute for Applied Physics, University of Hamburg, 20355 Hamburg, Germany — ²Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany

We report on first-principles calculations of the magnetic properties of freestanding 3d, 4d and 5d transition-metal (TM) monoatomic chains. Our calculations were performed with the one-dimensional (1D) version of the full-potential linearized augmented plane-wave (FLAPW) method, as implemented in the FLEUR code [1]. The new 1D-FLAPW scheme is extremely fast and allows a natural treatment of structures with 1D geometry. We investigate the origin of magnetism in TM monoatomic wires, paying special attention to the influence of spin-orbit interaction on the magnetic properties. We present equilibrium interatomic distances, spin- and orbital moments and the values of the magneto-crystalline anisotropy energy (MAE). Across the series the easy axis of magnetization oscillates between two possible directions: perpendicular and along the wire axis. The largest values of the MAE occur at the end of the series. Giant values of 30-100 meV/atom can be obtained upon stretching of 4d- and 5d-TM wires. Certain chains change the magnetization direction upon wire stretching, opening new perspectives in controlling the spin-dependent ballistic conductance in these structures.

[1] Y. Mokrousov, G. Bihlmayer and S. Blügel, Phys. Rev. B, 72, 045402 (2005)