Regensburg 2010 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 33: Poster II
MA 33.2: Poster
Freitag, 26. März 2010, 11:00–14:00, Poster B1
Electronic and Magnetic Properties of Transition Metal Fluorides from first principles — •Guntram Fischer1, Waheed Adeagbo1, Hossein Hashemi1, Arthur Ernst2, Martin Lüders3, Zdzislawa Szotek3, Walter Temmerman3, and Wolfram Hergert1 — 1Institute of Physics, MLU Halle-Wittenberg, Von-Seckendorff-Platz 1, 06120 Halle, Germany — 2Max Planck Institute for Microstructure Physics, Weinberg 2, 06120 Halle, Germany — 3Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, UK
We performed a multi-code ab initio investigation of the electronic and magnetic properties of the insulating and antiferromagnetic transition metal fluorides MnF2, FeF2, CoF2, and NiF2. To treat the strong correlations adequately we used self-interaction corrections within a KKR multiple scattering approach[1] and the LDA+U method with the plane-wave pseudopotential code VASP[2]. Heisenberg interaction parameters were calculated via a magnetic force theorem[3] and also via total energy differences. Resulting critical temperatures were obtained using Mean Field Approximation, Random Phase Approximation and Monte Carlo simulations and compared to experiment and other theoretical results. Spinwave dispersions were calculated as well and discussed.
[1] M. Lüders et al., Phys. Rev. B 71, 205109 (2005)
[2] G. Kresse and J. Furthmüller, Phys. Rev. B 47, 558 (1993)
[3] A.A. Liechtenstein et al., JMMM 67, 65 (1987)