Electronic, Magnetic and optical properties of pure GaAs nanolayer and doped with Mn and Fe impurities located at the [001] surface

The GaAs nano-layer has received much attention due to its wide application. Due to the importance of the GaAs nano-layer, in this paper, using two Mn and Fe impurities, the probabily of the metallic to semiconductor phase transition and vice versa, as well as the displacements of the optical coefficients peaks of this nano-layer are investigated. For this purpose, the structural, electronic and magnetic properties of pure GaAs nano-layer and this nano-layer with Mn (GaAs+Mn) and Fe (GaAs+Fe) impurities located at the nanolayer surface are investigated using the density functional theory. The electron density of states, linear coefficients of electronic specific heat, band structures and the total and local magnetic moment at impurity atomic position of these nano-layers are calculated and compared. The real and imaginary parts of dielectric function, static dielectric functional, uniaxial anisotropy, reflectivity, absorption, electron energy loss function and optical conductivity of pure GaAs , GaAs+Mn and GaAs+Fe nano-layers for electric field parallel and perpendicular to nano-layer surface within GGA and GGA_EV approaches are investigated and compared.