Calculated phonon spectra of paramagnetic iron at the alpha-gamma phase transition

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

doi:10.1103/PhysRevB.85.020401

Calculated phonon spectra of paramagnetic iron at the alpha-gamma phase transition

Materials Science 2015-05-30 v1

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

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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.

Keywords

phonon spectra paramagnetic iron alpha-gamma phase transition dynamical mean-field theory frozen-phonon method electronic correlations lattice stability

Cite

@article{arxiv.1110.0439,
  title  = {Calculated phonon spectra of paramagnetic iron at the alpha-gamma phase transition},
  author = {I. Leonov and A. I. Poteryaev and V. I. Anisimov and D. Vollhardt},
  journal= {arXiv preprint arXiv:1110.0439},
  year   = {2015}
}

Comments

4 pages, 2 figures

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