Electronic Correlations at the α-γ Structural Phase Transition in Paramagnetic Iron

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

Research output: Contribution to journalArticlepeer-review

97 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number106405
JournalPhysical Review Letters
Volume106
Issue number10
DOIs
Publication statusPublished - 11 Mar 2011
Externally publishedYes

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