Semiconductors

Electronic structure and lattice dynamics of Be$_2$N$A$ ($A$ = F, Cl, Br, I) with an antichalcopyrite structure

A. B. Gordienko^a, Yu. M. Basalaev^b, V. S. Timofeev<sup>a

a</sup> Kemerovo State University, Kemerovo, Russia
^b Kemerovo State Medical University, Kemerovo, Russia

Abstract: The new group of compounds with an antichalcopyrite structure and being isocationic series of Be$_2$N$A$ ($A$ = 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.

Received: 10.10.2022
Revised: 10.10.2022
Accepted: 11.10.2022

DOI: 10.21883/FTT.2023.01.53926.495

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