Regensburg 2004 – scientific programme

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MA: Magnetismus

MA 26: Mikro- und nanostrukturierte Materialien

MA 26.9: Talk

Thursday, March 11, 2004, 17:15–17:30, H10

First-principles calculations of metallic nanowires and carbon nanotubes on the base of FLAPW method: magnetism in hybrid structures — •Yuriy Mokrousov, Gustav Bihlmayer, and Stefan Blügel — Institut für Festkörperforschung, ForschungszentrumJülich, Germany

We present a new method for carrying out ab initio calculations of the ground state electronic properties of metallic nanowires and carbon nanotubes within density functional theory. The method is implemented in the FLEUR code, an implementation of the full-potential linearized augmented plane-wave method. Our method allows to include a wide variety of chiral symmetries known for tubular and one-dimensional systems. To show the power and correctness of the method we concentrate on some typical model structures explored in the field of nanospintronics: hybrid structures Fe@Au(6,0) and Fe(6,3)@SWNT(9,0). We apply our recently developed method for calculating band structures, densities of states, total energies, forces, atomic relaxations, spin-orbit coupling effects and magnetism in these systems using LDA and GGA. The results are compared with those in literature where available.