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

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 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.