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

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2024年6月1日

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V. S. Timofeev,
A. B. Gordienko

摘要

Abstract

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.

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

摘要

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