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

<p>This is the dataset for the identically-named paper "Electronic and optical properties of computationally predicted Na-K-Sb crystals".</p> <p>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:</p> <ul> <li>INFO.OUT, INFOXS.OUT, GW_INFO.OUT, INFO_SCR.OUT</li> <li>Lattice-optimised input.xml files for both crystals</li> <li>BAND_Sxx_Ayyyy.OUT files for projected bandstructures</li> <li>PDOS_Sxx_Ayyyy.OUT files for projected density of states</li> <li>BAND.OUT, BANDLINES.OUT, BAND-QP.OUT, IDOS.OUT and TDOS/TDOS-QP.OUT for DOS</li> <li>EFERMI.OUT and EIGVAL.OUT</li> <li>EPSILON files from the dielectric tensor with/without the TDA and IQPA</li> <li>EXCITON files from the dielectric tensor with/without the TDA and IQPA</li> <li>KPATH files for considered excitons with the TDA</li> </ul>