Momentum-resolved spectral functions of SrVO$_3$ calculated by LDA+DMFT

Details Momentum-resolved spectral functions of SrVO$_3$ calculated by LDA+DMFT Momentum-resolved spectral functions of SrVO$_3$ calculated by LDA+DMFT

2005-08-12

arxiv.org/abs/cond-mat/0508313v1

PRB 73, 155112 (2006)

Physics

Condensed Matter

Strongly Correlated Electrons

21 pages, 8 figures

Scientific paper

10.1103/PhysRevB.73.155112

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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