The first-principles calculations have been applied to investigate the impact of Fe impurity on the electronic, magnetic, and optical properties of graphene-like InAs and compare the results. The calculations have been accomplished through the full-potential augmented plane wave technique in the density functional theory framework using WIEN2k computational software. The band structures, density of states, and magnetic moment have been calculated. Since the presence of Fe causes magnetic effects such as spin–orbit interaction and electronic treatment variations, substituting In by Fe changes the non-magnetic InAs nanosheets semiconductor to a metalloid with the magnetic moment of about 5 Bohr magneton. Moreover, both real and imaginary diagrams of the dielectric function, loss function, optical conductivity, refraction index, and extinction coefficients have been discussed in the pure and impure cases.

第一性原理计算已用于研究铁杂质对类石墨烯InAs的电子，磁性和光学性质的影响，并比较结果。通过使用WIEN2k计算软件在密度泛函理论框架中通过全势增强平面波技术完成了计算。已经计算出能带结构，状态密度和磁矩。由于铁的存在会引起磁效应，例如自旋轨道相互作用和电子处理变化，因此用铁取代铁会将非磁性InAs纳米片半导体变成具有约5 Bohr磁矩的准金属。此外，介电函数，损耗函数，光导率，折射率，