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

I. Leonov; A. I. Poteryaev; V. I. Anisimov; D. Vollhardt

doi:10.1103/physrevlett.106.106405

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arXiv · 1008.4342

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

I. Leonov·A. I. Poteryaev·V. I. Anisimov·D. Vollhardt

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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.

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I. Leonov, A. I. Poteryaev, V. I. Anisimov, D. Vollhardt. 2011-03-21. Electronic correlations at the alpha-gamma structural phase transition in paramagnetic iron. https://doi.org/10.1103/physrevlett.106.106405

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