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

TL;DR

This paper extends LDA+DMFT calculations to obtain momentum-resolved spectral functions for SrVO3, revealing renormalized quasiparticle bands and dispersion features across a broad energy range.

Contribution

It introduces a method to compute k-resolved spectral functions using LDA+DMFT with NMTO downfolding for SrVO3, providing detailed momentum-dependent electronic structure.

Findings

Identification of renormalized quasiparticle bands from -0.7 eV to +0.9 eV

Observation of small kinks in the dispersion below the Fermi energy

Demonstration of broad energy range spectral features

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.