The Electronic Structure and Chemical Bonding in MgPbP₂

Abstract

Ab initio pseudopotential calculations have been performed for the recently predicted tetragonal MgPbP2 crystal with chalcopyrite structure. The results include band structure, total and projected densities of states, electron density maps as well as maximally localized Wannier functions, electron localization function, and effective Born charges. The MgPbP2 is found to be a direct‐gap semiconductor with a bandgap being of order 0.90 eV and mixed type of chemical bonding which is mostly ionic for MgP and covalent for PbP bonds.