Combining density-functional and dynamical-mean-field theory for

M. Zölfl, Th Pruschke, J. Keller, A. Poteryaev, I. Nekrasov, V. Anisimov

Research output: Contribution to journalArticlepeer-review

42 Citations (Scopus)

Abstract

The dynamical-mean-field theory combined with the noncrossing approximation is used to set up a scheme to study the electronic structure of strongly correlated electron systems. The noninteracting band structure is obtained from a density-functional calculation within the local-density approximation. With this method the doped Mott insulator (Formula presented) is studied. Starting from first-principle calculations for a cubic and an orthorhombic system we determine the one-particle spectrum. Both one-particle spectra show a lower Hubbard band (seen as (Formula presented) transitions in photoemission experiments) and a quasiparticle resonance near the Fermi energy and the upper Hubbard band (Formula presented) transitions in an inverse photoemission experiment). The upper Hubbard band develops a multipeak structure, a consequence of the consideration of all local two-particle correlations, which leads to the full multiplet structure in the atomic limit. The calculation for the orthorhombic system shows qualitative good agreement when compared with experimental photoemission spectra.

Original languageEnglish
Pages (from-to)12810-12815
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume61
Issue number19
DOIs
Publication statusPublished - 2000
Externally publishedYes

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