Regensburg 2013 – wissenschaftliches Programm
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DF: Fachverband Dielektrische Festkörper
DF 12: Poster 1
DF 12.15: Poster
Dienstag, 12. März 2013, 10:30–13:30, Poster D
First-principles study of the magnetic phases of bcc and fcc Fe — •David Reith1, Pedro Bedolla2, Raimund Podloucky1, Peter Mohn2, Tobias C. Kerscher3, Sascha B. Maisel3, and Stefan Müller3 — 1Universität Wien — 2TU Wien — 3TU Hamburg-Harburg
The cluster expansion (CE) technique in combination with Monte-Carlo simulations [1] is applied for deriving temperature and magnetic field dependent stabilities of the magnetic phases of bcc and fcc Fe. The input structures as calculated by VASP [2,3] provide the total energies of the spin configurations as needed for the CE. In addition to the standard spin-polarized configurations utilized for fcc Fe, the magnetic structures for bcc Fe also includes non-collinear orientations in order to model spin fluctuations. The magnetic field for the MC simulation is implemented in terms of a chemical potential. (Supported by FWF.)
[1] D. Lerch et al., Modelling Simul. Mater. Sci. Eng. 17, 055003 (2009) [2] G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). [3] G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).