Regensburg 2004 – scientific programme

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MA: Magnetismus

MA 11: Magnetische Materialien

MA 11.4: Talk

Tuesday, March 9, 2004, 11:00–11:15, H22

Ab - initio calculations of the electronic and magnetic properties of NiMnSb — •Marjana Ležaić, Gustav Bihlmayer, and Stefan Blügel — Institut für Festkörperforschung, Forschungszentrum Jülich, 52425 Jülich

Due to their 100% spin polarization at the Fermi level, spin-gap materials are presently receiving much of attention as potential materials for spintronic devices. A class of such materials are the half-metallic Heusler alloys. Here we present a study, based on density functional theory, of the electronic and magnetic properties of the half-Heusler alloy NiMnSb. Using the FLEUR code, an implementation of the Full-potential Linearized Augmented Plane Wave (FLAPW) method, we investigate the influence of the spin-orbit interaction and find that it reduces the spin-polarization at the Fermi level by less then 1%. Performing spin-spiral calculations to obtain the spin-wave dispersion in the frozen magnon approximation we estimate the Curie-temperature in the RPA. The obtained value of 780K is in close agreement with the experimental results (∼730K). The applicability of the force theorem in these calculations is investigated.