Screened exchange dynamical mean field theory and its relation to density functional theory: SrVO3 and SrTiO3

Abstract

We present the first application of a recently proposed electronic-structure scheme to transition metal oxides: screened exchange dynamical mean-field theory includes non-local exchange beyond the local density approximation and dynamical correlations beyond standard dynamical mean-field theory. Our results for the spectral function of SrVO3 are in agreement with the available experimental data, including photoemission spectroscopy and thermodynamics. Finally, the 3d0 compound SrTiO3 serves as a test case to illustrate how the theory reduces to the band structure of standard electronic-structure techniques for weakly correlated compounds.

6 pages, 4 figures

References in corpus (5)

• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Combined GW and dynamical mean field theory: Dynamical screening effects in transition metal oxides
• Structure and Correlation Effects in Semiconducting SrTiO${}_3$
• Maximally-localized Wannier functions for GW quasiparticles

Cited by in corpus (3)

• Ab initio dynamical vertex approximation
• Dynamical correlations and screened exchange on the experimental bench: spectral properties of the cobalt pnictide BaCo2As2
• Toward Functionalized Ultrathin Oxide Films: the Impact of Surface Apical Oxygen