Ab Initio Study of the Structure and Chemical Bonding of a Group of Hypothetical Compounds Mg2NA (A = F, Cl, Br, I) with Antichalcopyrite Structure

A group of hypothetical compounds Mg₂NA (A = F, Cl, Br, I) with the antichalcopyrite structure is considered. Optimized geometries, structures and compositions of the band spectra at all high-symmetry points of the first Brillouin zone are determined for all compounds. A qualitative and quantitative analysis of chemical bonds is performed using electron density distributions, the electron localization function, and Wannier functions.