Electronic correlations at the α-γ structural phase transition in paramagnetic iron.
نویسندگان
چکیده
We compute the equilibrium crystal structure and phase stability of iron at the α(bcc)-γ(fcc) phase transition as a function of temperature, by employing a combination of ab initio methods for calculating electronic band structures and dynamical mean-field theory. The magnetic correlation energy is found to be an essential driving force behind the α-γ structural phase transition in paramagnetic iron.
منابع مشابه
Calculated phonon spectra of paramagnetic iron at the α-γ phase transition
I. Leonov,1 A. I. Poteryaev,2,3 V. I. Anisimov,2 and D. Vollhardt1 1Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, D-86135 Augsburg, Germany 2Institute of Metal Physics, Sofia Kovalevskaya Street 18, 620219 Yekaterinburg GSP-170, Russia 3Institute of Quantum Materials Science, 620107 Yekaterinburg, Russia (Received 3 Octo...
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عنوان ژورنال:
- Physical review letters
دوره 106 10 شماره
صفحات -
تاریخ انتشار 2011