First Principles Investigation of Geometrical and Electronic Structure of Semiconductor Fe1-XCoxSi2
The electronic structure and optical properties of Fe1-xCoxSi2 have been studied using the first principle plane-wave pseudo-potential based on the density function theory. Substitutional doping is considered with Co 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 decrease with increasing of Co.
Yuan Ming Huang
W. J. Yan et al., "First Principles Investigation of Geometrical and Electronic Structure of Semiconductor Fe1-XCoxSi2", Materials Science Forum, Vols. 663-665, pp. 592-595, 2011