Electronic correlations at the alpha-gamma structural phase transition in paramagnetic iron

Abstract

We compute the equilibrium crystal structure and phase stability of iron at the alpha(bcc)-gamma(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 alpha-gamma structural phase transition in paramagnetic iron.

4 pages, 3 figures

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