Calculation of the band structure and density of localized states of materials of the quasi-binary system Zn₃As₂- Mn₃As₂

Abstract

Investigations of materials of the quasi-binary system Zn₃As₂- Mn₃As₂ have been performed. We present band structure calculations of crystal structures of Zn₃As₂, Mn₃As₂ and ZnMn₂As₂ within the framework of the density functional theory (DFT) and DFT + U method. The calculations based on first-principles were made using plane waves normalized on pseudopotential with the Quantum Espresso software package. Was obtained, that fundamental gap for Mn₃As₂ and Zn₃As₂ is equal to the optical band gap, while the band gaps for ZnMn₂As₂ was closer