First Principles Calculation of Geometrical and Electronic Structure of Semiconductor Fe1-xMnxSi2
The electronic structure and optical properties of Fe1-xMnxSi2 have been studied using the first principle plane-wave pseudo-potential based on the density function theory. Substitutional doping is considered with Mn concentrations of x=0.0625, 0.125, 0.1875 and 0.25, respectively. The calculated results show that the volume of β-FeSi2 increase and the band gap increase with increasing of Mn.
F. Gui et al., "First Principles Calculation of Geometrical and Electronic Structure of Semiconductor Fe1-xMnxSi2", Advanced Materials Research, Vol. 213, pp. 483-486, 2011