Electronic Structure and Elastic Properties of ZnCdSe2 Crystal with the Chalcopyrite Structure

Аннотация

A model of ZnCdSe₂ crystal with the chalcopyrite structure is considered. Equilibrium parameters of crystal lattice and electronic structure of ZnCdSe₂ crystal and its isostructural analogs ZnZnSe₂ and CdCdSe₂ were calculated from first principles. Characteristics of band structure and chemical bonding were studied in these crystals. Elastic constants, phase velocities of elastic waves, and basic elastic moduli were calculated.