Abstract
The new group of compounds with an antichalcopyrite structure and being isocationic series of Be2NA (A=F, Cl, Br, I) is studied within the local approximation of density functional theory. The results of the calculations performed include the basic parameters of crystal structure characteristics of electronic structure, lattice dynamics and chemical bonding based on maps of electronic density and electron localization function, which exhibit a well-pronounced dependence on the atomic number of the halogen atoms. Keywords: band structure, chemical bonding, phonon spectra.
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