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

Phys Rev Lett

Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, Augsburg 86135, Germany.

Published: March 2011

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Article Abstract

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.

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http://dx.doi.org/10.1103/PhysRevLett.106.106405DOI Listing

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