Electronic correlations at the α-γ structural phase transition in paramagnetic iron.

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.

• Publication year

  2010

• Venue

  Physical Review Letters

• Publication date

  2010-08-25

• Fields of study

  Materials Science, Medicine, Physics

• Identifiers
  DOI 10.1103/PhysRevLett.106.106405arXiv 1008.4342PMID 21469818
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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