Regensburg 2010 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 27: CE: Poster Session
TT 27.45: Poster
Mittwoch, 24. März 2010, 14:00–18:00, Poster D1
Structural and Magnetic Properties of Fe Obtained by Dynamical Mean-Field Theory — •Ivan Leonov1, Alexander I. Poteryaev2, Vladimir I. Anisimov2, and Dieter Vollhardt1 — 1Theoretical Physics III, Center for Electronic Correlations and Magnetism, University of Augsburg, Germany — 2Institute of Metal Physics, Yekaterinburg, Russia
We present an application of a novel ab initio approach to calculate the total energy of materials with correlated electrons [1,2]. It combines band structure and dynamical mean-field theory, and is implemented in terms of plane-wave pseudopotentials. Here we employ this computational scheme to study structural and magnetic properties of elemental Fe at finite temperatures. For this purpose we analyzed the energetics of the bcc-fcc lattice transformation in Fe using the Bain transformation path. We find that at ambient pressure the temperature of the bcc-fcc structural phase transition occurs at ∼200 K above the calculated Curie temperature. The structural optimization performed for paramagnetic Fe yields the correct lattice constants and predicts a 2 % shrinking of the volume at the bcc-fcc phase transition.
[1] I. Leonov, N. Binggeli, Dm. Korotin, V. I. Anisimov, N. Stojić, and D. Vollhardt, Phys. Rev. Lett. 101, 096405 (2008).
[2] I. Leonov, Dm. Korotin, N. Binggeli, V. I. Anisimov, and D. Vollhardt, arXiv:0909.1283 (2009).