Electronic, Vibrational, and Elastic Properties of Zn2SeTe Crystals with Antihalcopirite Structure

Abstract

Using the capabilities of the CRYSTAL14 code, the parameters of an equilibrium crystal lattice are obtained and the electronic and vibrational structures of a new chalcopyrite-like Zn₂SeTe crystal are studied. The energy band structure, long-wave vibrational frequencies at the point Г, and elastic moduli are calculated. The dependence of the contributions from the vibrations of individual atoms to the vibrational modes of a crystal caused by filling the cationic or anionic sublattices in the chalcopyrite structure is established.