title: Electronic correlations at the α-γ structural phase transition in paramagnetic iron.
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.
authors.affiliation: Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, Augsburg 86135, Germany.
authors.forename: I
authors.initials: I
authors.lastname: Leonov
authors.forename: A I
authors.initials: AI
authors.lastname: Poteryaev
authors.forename: V I
authors.initials: VI
authors.lastname: Anisimov
authors.forename: D
authors.initials: D
authors.lastname: Vollhardt