General DFT++ method implemented with projector augmented waves: Electronic structure of SrVO$_3$ and the Mott Transition in Ca$_{2-x}$Sr$_{x}$RuO$_4$

TL;DR

This paper introduces a flexible DFT++ approach using projector augmented waves that enables detailed electronic structure calculations of strongly correlated materials, exemplified by SrVO$_3$ and Ca$_{2-x}$Sr$_{x}$RuO$_4$.

Contribution

It develops a general interface between PAW-based DFT and many-body methods using Wannier functions, enhancing the analysis of correlated electron systems.

Findings

Successfully applied to SrVO$_3$ to analyze its electronic structure.

Investigated the Mott transition in Ca$_{2-x}$Sr$_{x}$RuO$_4$.

Demonstrated the method's capability to compute momentum-resolved spectral functions.

Abstract

The realistic description of correlated electron systems has taken an important step forward a few years ago as the combination of density functional methods and the dynamical mean-field theory was conceived. This framework allows access to both high and low energy physics and is capable of the description of the specific physics of strongly correlated materials, like the Mott metal-insulator transition. A very important step in the procedure is the interface between the band structure method and the dynamical mean-field theory and its impurity solver. We present a general interface between a projector augmented wave based density functional code and many-body methods based on Wannier functions obtained from a projection on local orbitals. The implementation is very flexible and allows for various applications. Quantities like the momentum resolved spectral function are accessible. We present applications to SrVO$_3$ and the metal-insulator transition in Ca$_{2-x}$Sr$_{x}$RuO$_4$.