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Momentum-resolved spectral functions of SrVO$_3$ 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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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 Nth order muffin-tin (NMTO) downfolding to set up an effective low-energy Hamiltonian with three t_2g orbitals. This downfolded Hamiltonian is solved by DMFT yielding k-dependent spectra. Our results show renormalized quasiparticle bands over a broad energy range from -0.7 eV to +0.9 eV with small ``kinks'', discernible in the dispersion below the Fermi energy.

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I. A. Nekrasov, K. Held, G. Keller, D. E. Kondakov, Th. Pruschke, M. Kollar, O. K. Andersen, V. I. Anisimov, D. Vollhardt. 2005-08-12. Momentum-resolved spectral functions of SrVO$_3$ calculated by LDA+DMFT. https://doi.org/10.1103/physrevb.73.155112

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