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MA: Fachverband Magnetismus

MA 16: Poster I

MA 16.15: 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).