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JETP Letters

, Volume 100, Issue 12, pp 823–828 | Cite as

Inclusion of effects of self-consistency of the electron density within the LDA + U + SO method implemented in the temperature Green’s function formalism in the basis of the Wannier functions

  • M. A. KorotinEmail author
  • N. A. Skorikov
  • S. L. Skornyakov
  • A. O. Shorikov
  • V. I. Anisimov
Methods of Theoretical Physics

Abstract

The LDA + U + SO method (local electron density approximation + Coulomb correlations taken into account in the static mean field limit + spin-orbit interaction) has been formulated and implemented in computer codes in the temperature Green’s function formalism in the basis of the Wannier functions. A formula for the approximate inclusion of the effect of self-consistency of the electron density on the parameters of the Hamiltonian has been proposed. It has been shown that the results obtained for NiO, GdNi2, Pu, and US by this method are in good agreement with the results obtained by methods with the complete self-consistency of the electron density.

Keywords

JETP Letter Spin Moment Wannier Function Local Spin Density Approximation Spin Magnetic Moment 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Pleiades Publishing, Inc. 2014

Authors and Affiliations

  • M. A. Korotin
    • 1
    Email author
  • N. A. Skorikov
    • 1
  • S. L. Skornyakov
    • 1
  • A. O. Shorikov
    • 1
  • V. I. Anisimov
    • 1
  1. 1.Mikheev Institute of Metal Physics, Ural BranchRussian Academy of SciencesYekaterinburgRussia

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