The effects of strong correlations on the band structure of Ag$_{8}$SnSe$_{6}$ argyrodite

TL;DR

This study investigates how strong electron correlations influence the electronic band structure of Ag8SnSe6 argyrodite using advanced computational methods, revealing significant band restructuring and improved agreement with experimental data.

Contribution

First to analyze the effects of strong correlations on Ag8SnSe6's electronic structure using hybrid functional calculations.

Findings

Hybrid functional PBE0 improves band gap estimation.

Strong correlations cause significant band restructuring.

Better alignment of Ag 4d states with experimental data.

Abstract

The electronic energy band spectra, as well as partial and total density of electronic states of the crystal argyrodite Ag$_{8}$SnSe$_{6}$ have been evaluated within the projector augmented waves (PAW) approach by means of the ABINIT code. The one-electron energies have been evaluated using two functionals for exchange-correlation energy. The first one is the generalized gradient approximation (GGA) approach. The second one is the hybrid functional PBE0 composed of the semilocal GGA part and Hartree-Fock exact exchange non-local energy for strongly correlated $4d$ electrons of Ag atom. The second approach eliminates the Coulomb self-interaction of the Ag $4d$ electrons. This leads to a significant restructuring of the energy bands in the filled valence part and to an improved location of the Ag $4d$-states on the energy scale, and the resulting value of the band gap is well compared with experiment. The effects of strong correlation on the electronic structure of the crystal argyrodite are considered here for the first time.