Momentum-resolved spectral functions of SrVO3 calculated by LDA+DMFT

I. A. Nekrasov, K. Held, G. Keller, D. E. Kondakov, Th Pruschke, M. Kollar, O. K. Andersen, V. I. Anisimov, D. Vollhardt

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106 Citations (Scopus)

Abstract

LDA+DMFT, the merger of density functional theory in the local density approximation and dynamical mean-field theory, has been mostly employed to calculate k -integrated spectra accessible by photoemission spectroscopy. In this paper, we calculate k -resolved spectral functions by LDA+DMFT. To this end, we employ the N th order muffin-tin (NMTO) downfolding to set up an effective low-energy Hamiltonian with three t2g orbitals. This downfolded Hamiltonian is solved by DMFT yielding k -dependent spectra. Our results show a renormalized quasiparticle band over a broad energy range from -0.7 eV to +0.9 eV with small "kinks" discernible in the dispersion below the Fermi energy.

Original languageEnglish
Article number155112
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume73
Issue number15
DOIs
Publication statusPublished - 2006
Externally publishedYes

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