The effects of strong correlations on the band structure of Ag_8SnSe_6 argyrodite

Abstract

The electronic energy band spectra, as well as partial and total density of electronic states of the crystal argyrodite Ag_8SnSe_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.

Keywords

• electronic structure calculations
• strongly correlated electrons
• exact exchange for correlated electrons
• PAW method
• chalcogenides
• argyrodite