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. The calculation for Mn₃As₂ and ZnMn₂As₂ by method DFT + U were performed; in these cases, the fundamental band gaps are closer to the optical band gaps, respectively. Considering the series Zn₃As₂ → ZnMn₂As₂ → Mn₃As₂, an increase in the Fermi energy was observed: E_f = 7.5 → 8.98 → 12.04 eV. It was established that the band gap of ZnMn₂As₂ (E_g = 0.6 eV) is a direct band gap corresponding to the transition between points Γ→Γ of the Brillouin zone. The E_g value obtained by us is closely known from experiments on optical absorption and the study of the temperature dependence of resistivity with E_g values equal to 0.8 eV and 0.76 eV, respectively. For Mn₃As₂ and ZnMn₂As₂, splitting is observed in density of states (DOS) between spin up and spin down electrons.

已经对准二元体系Zn ₃ As ₂ -Mn ₃ As _2的材料进行了研究。我们在密度泛函理论（DFT）和DFT + U方法的框架内，给出了Zn ₃ As ₂，Mn ₃ As ₂和ZnMn ₂ As ₂的晶体结构的能带结构计算。基于第一原理的计算是通过使用Quantum Espresso软件包在伪电势上归一化的平面波进行的。得到了Mn ₃ As ₂和Zn ₃ As _2的基本能隙ZnMn ₂ As ₂的带隙更接近光学带隙。用DFT + U方法计算Mn ₃ As ₂和ZnMn ₂ As ₂。在这些情况下，基本带隙分别更接近光学带隙。考虑到Zn ₃ As ₂ →ZnMn ₂ As ₂ →Mn ₃ As _2系列，观察到费米能量的增加：E _f  = 7.5→8.98→12.04 eV。建立了ZnMn ₂ As ₂（E_g  = 0.6 eV）是对应于布里渊区点Γ→Γ之间的跃迁的直接带隙。由我们获得的E _g值在光学吸收实验和电阻率的温度依赖性研究中众所周知，其中E _g值分别等于0.8 eV和0.76 eV。对于Mn ₃ As ₂和ZnMn ₂ As ₂，在自旋向上和自旋向下的电子之间的状态密度（DOS）中观察到分裂。