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

Research output: Contribution to journalArticle

58 Citations (Scopus)

Abstract

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
Article number235106
Pages (from-to)2351061-2351069
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume67
Issue number23
Publication statusPublished - Jun 2003

Fingerprint

Mean field theory
Electronic structure
electronic structure
approximation
Magnetic multilayers
Tin
Transition metals
Heterojunctions
tin
transition metals
orbitals
perturbation
requirements
matrices
energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Chioncel, L., Vitos, L., Abrikosov, I. A., Kollár, J., Katsnelson, M. I., & Lichtenstein, A. I. (2003). Ab initio electronic structure calculations of correlated systems: An EMTO-DMFT approach. Physical Review B - Condensed Matter and Materials Physics, 67(23), 2351061-2351069. [235106].

Ab initio electronic structure calculations of correlated systems : An EMTO-DMFT approach. / Chioncel, L.; Vitos, L.; Abrikosov, I. A.; Kollár, J.; Katsnelson, M. I.; Lichtenstein, A. I.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 67, No. 23, 235106, 06.2003, p. 2351061-2351069.

Research output: Contribution to journalArticle

Chioncel, L, Vitos, L, Abrikosov, IA, Kollár, J, Katsnelson, MI & Lichtenstein, AI 2003, 'Ab initio electronic structure calculations of correlated systems: An EMTO-DMFT approach', Physical Review B - Condensed Matter and Materials Physics, vol. 67, no. 23, 235106, pp. 2351061-2351069.
Chioncel L, Vitos L, Abrikosov IA, Kollár J, Katsnelson MI, Lichtenstein AI. Ab initio electronic structure calculations of correlated systems: An EMTO-DMFT approach. Physical Review B - Condensed Matter and Materials Physics. 2003 Jun;67(23):2351061-2351069. 235106.
Chioncel, L. ; Vitos, L. ; Abrikosov, I. A. ; Kollár, J. ; Katsnelson, M. I. ; Lichtenstein, A. I. / Ab initio electronic structure calculations of correlated systems : An EMTO-DMFT approach. In: Physical Review B - Condensed Matter and Materials Physics. 2003 ; Vol. 67, No. 23. pp. 2351061-2351069.
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