Coulomb interaction parameters in bcc iron: an LDA plus DMFT study: An LDA+DMFT study

A. S. Belozerov, V. I. Anisimov

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22 Citations (Scopus)

Abstract

We study the influence of Coulomb interaction parameters on electronic structure and magnetic properties of paramagnetic bcc Fe by means of the local density approximation plus dynamical mean-field theory approach. We consider the local Coulomb interaction in the density-density form as well as in the form with spin rotational invariance approximated by averaging over all directions of the quantization axis. Our results indicate that the magnetic properties of bcc Fe are mainly affected by the Hund's rule coupling J rather than by the Hubbard U. By employing the constrained density functional theory approach in the basis of Wannier functions of spd character, we obtain U=4eV and J=0.9eV. In spite of the widespread belief that U=4eV is too large for bcc Fe, our calculations with the obtained values of U and J result in a satisfactory agreement with the experiment. The correlation effects caused by U are found to be weak even for large U=6eV. The agreement between the calculated and experimental Curie temperatures is further improved if J is reduced to 0.8eV. However, with the decrease of J, the effective local magnetic moment moves further away from the experimental value.

Original languageEnglish
Article number375601
JournalJournal of Physics Condensed Matter
Volume26
Issue number37
DOIs
Publication statusPublished - 17 Sep 2014
Externally publishedYes

Keywords

  • dynamical mean-field theory
  • electronic structure
  • iron

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