# Dresden 2006 – wissenschaftliches Programm

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# MA: Magnetismus

## MA 37: Molecular Magnetism

### MA 37.4: Vortrag

### Freitag, 31. März 2006, 11:30–11:45, HSZ 403

**Magnetic Anisotropy Energies of Metal-Benzene Sandwiches** — •Nicolae Atodiresei^{1}, Yuriy Mokrousov^{2}, Gustav Bihlmayer^{1}, and Stefan Blügel^{1} — ^{1}Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany — ^{2}Institute of Applied Physics and Microstructure Research Center, University of Hamburg, 20355 Hamburg, Germany

Molecular magnets moved to the frontier of research as ideal candidates for the smallest possible magnets. We performed *ab initio* calculations for one-dimensional (1D) magnetic organometallic sandwiches, *M*_{n}*Bz*_{m} (*Bz* = *C*_{6}*H*_{6}; *M* = *V*,*Nb*,*Ta*) and infinite wires within the framework of the density functional theory (DFT) in the generalized gradient approximation (GGA) using the full-potential linearized augmented plane-wave method for 1D-systems [1,2]. We found that all the *M*_{n}*Bz*_{m} molecules and the infinite wires are magnetic. By including the spin-orbit coupling in the total energy calculations we considered the two possible symmetry-determined directions of the magnetization in the molecules and wires: along the z-axis (z) and radial, parallel to the plane of the benzenes (r). The magnetic anisotropy energy (MAE) describes the energy difference between them. We conclude that by replacing the V atoms with heavier metals such as Nb and Ta, leads to a stronger spin-orbit interaction with larger MAE’s. The (*NbBz*)_{∞} wire shows a ballistic anisotropic magnetoresistance (BAMR)[3] effect. [1] Y. Mokrousov et al. PRB 72 (2005);[2] http://www.flapw.de; [3] J. Velev et al. PRL 94 (2005)