Electronic and optical properties of computationally Predicted Na-K-Sb crystals

This is the dataset for the identically-named paper "Electronic and optical properties of computationally predicted Na-K-Sb crystals".

This dataset contains output files from exciting for the two considered polymorphs: hexagonal Na2KSb (hNa2KSb.zip) and cubic NaK2Sb (cNaK2Sb.zip). Inside each zip file contains:

INFO.OUT, INFOXS.OUT, GW_INFO.OUT, INFO_SCR.OUT

Lattice-optimised input.xml files for both crystals

BAND_Sxx_Ayyyy.OUT files for projected bandstructures

PDOS_Sxx_Ayyyy.OUT files for projected density of states

BAND.OUT, BANDLINES.OUT, BAND-QP.OUT, IDOS.OUT and TDOS/TDOS-QP.OUT for DOS

EFERMI.OUT and EIGVAL.OUT

EPSILON files from the dielectric tensor with/without the TDA and IQPA

EXCITON files from the dielectric tensor with/without the TDA and IQPA

KPATH files for considered excitons with the TDA