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

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 s...

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Bibliographic Details
Published in:	Physical review. B, Condensed matter and materials physics Vol. 85; no. 2; p. 020401
Main Authors:	Leonov, I., Poteryaev, A. I., Anisimov, V. I., Vollhardt, D.
Format:	Journal Article
Language:	English
Published:	04-01-2012
Subjects:	Condensed matter Correlation Electronics Iron Lattices Mathematical analysis Phase stability Phase transformations Spectra
Online Access:	Get full text
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Summary:	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.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	1098-0121 1550-235X
DOI:	10.1103/PhysRevB.85.020401