Calculated phonon spectra of paramagnetic iron at the α-γ Phase transition

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

Research output: Contribution to journalArticlepeer-review

90 Citations (Scopus)

Abstract

We compute lattice dynamical properties of iron at the bcc-fcc phase transition using dynamical mean-field theory implemented with the frozen-phonon method. Electronic correlations are found to have a strong effect on the lattice stability of paramagnetic iron in the bcc phase. Our results for the structural phase stability and lattice dynamical properties of iron are in good agreement with experiment.

Original languageEnglish
Article number020401
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume85
Issue number2
DOIs
Publication statusPublished - 4 Jan 2012
Externally publishedYes

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