Electronic structure and X-ray spectral characteristics of the semiconductor and metal phases of iron disilicide

Abstract

Within the framework of the full-potential method of augmented plane waves with local orbitals, the electronic structure and X-ray spectral characteristics of the semiconductor and metal phases of iron disilicide were calculated. The total and partial densities of electronic states, the band structure, and X-ray absorption spectra of the iron K-edge were calculated. The results are compared with the known experimental data. An explanation is given of the change in the X-ray absorption near edge structure during the transition from the semiconductor phase to the metallic one. Keywords: iron disilicide, electronic structure, APW+lo, method, XANES, K-edge.