Combined Semilocal Exchange Potential with Dynamical Mean-Field Theory

TL;DR

This paper introduces a novel approach combining semilocal exchange potential with dynamical mean-field theory, successfully modeling the electronic and optical properties of strongly correlated YbS, overcoming limitations of standard DFT+DMFT.

Contribution

The paper develops a new first-principles method integrating semilocal exchange potential with DMFT, improving the description of correlated materials.

Findings

Accurately reproduces the energy gap in YbS

Correctly predicts the absence of Drude peak in optical conductivity

Outperforms standard DFT+DMFT in modeling strongly correlated insulators

Abstract

The modern semilocal exchange potential is an accurate and efficient approximation to the exact exchange potential of density functional theory. We tried to combine it with the dynamical mean-field theory to derive a new first-principles many-body approach for studying correlated electronic materials. As a paradigm, this approach was employed to investigate the electronic structures and optical properties of strongly correlated ionic insulator YbS. Compared to the standard density functional theory plus dynamical mean-field theory which surprisingly failed to give an insulating solution, the new approach correctly captured all of the important characteristics of YbS. Not only an energy gap between a fully occupied Yb-4$f$ state and an unoccupied conduction band, but also an absence of Drude peak in the optical conductivity $\sigma(\omega)$ were successfully reproduced.