Momentum-resolved spectral functions ofSrVO3calculated byLDA+DMFT

Abstract

$\mathrm{LDA}+\mathrm{DMFT}$, the merger of density functional theory in the local density approximation and dynamical mean-field theory, has been mostly employed to calculate $\mathit{k}$-integrated spectra accessible by photoemission spectroscopy. In this paper, we calculate $\mathit{k}$-resolved spectral functions by $\mathrm{LDA}+\mathrm{DMFT}$. To this end, we employ the $N$th 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 $\mathit{k}$-dependent spectra. Our results show a renormalized quasiparticle band over a broad energy range from $-0.7\mathrm{eV}$ to $+0.9\mathrm{eV}$ with small “kinks” discernible in the dispersion below the Fermi energy.