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

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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Veröffentlicht in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2012-01, Vol.85 (2), p.020401-020401, Article 020401
Hauptverfasser: Leonov, I., Poteryaev, A. I., Anisimov, V. I., Vollhardt, D.
Format: Artikel
Sprache:eng
Schlagworte:
Condensed matter
Correlation
Electronics
Iron
Lattices
Mathematical analysis
Phase stability
Phase transformations
Spectra
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Zusammenfassung: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.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.85.020401