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

TL;DR

This paper introduces a novel electronic-structure method combining screened exchange and dynamical mean-field theory, applied to transition metal oxides SrVO3 and SrTiO3, showing improved agreement with experiments and bridging density functional theory with advanced many-body techniques.

Contribution

It presents the first application of screened exchange dynamical mean-field theory to transition metal oxides, incorporating non-local exchange and dynamical correlations beyond standard methods.

Findings

Spectral functions of SrVO3 match experimental data.

The method accurately describes weakly correlated SrTiO3.

The approach bridges density functional theory and many-body techniques.

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.