Ab initio electronic structure calculations of correlated systems:  An EMTO-DMFT approach

L. Chioncel, L. Vitos, I. A. Abrikosov, J. Kollár, M. I. Katsnelson, A. I. Lichtenstein

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59 Citations (Scopus)


We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact muffin-tin orbital approach, meanwhile the DMFT uses a perturbation scheme that includes the T matrix with fluctuation exchange approximation. The current LSDA+DMFT implementation fulfills both self-energy and charge self-consistency requirements. We present results on the electronic structure calculations for bulk 3d transition metals (Cr, Fe, and Ni) and for Fe/Cr magnetic multilayers. The latter demonstrates the importance of the correlation effects for the properties of magnetic heterostructures.

Original languageEnglish
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number23
Publication statusPublished - Jun 18 2003


ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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