Electron structure of $ScFe_2Si_2$ compound: theory and experiment

Abstract

For the first time, for a compound with the $HfFe_2S_2$ structure it is established on the basis of X-ray emission spectroscopy the structure of valence band. Band structure and theoretical spectra of X-ray emission bands of atoms located in non-equivalent crystallographic positions are calculated by the LMTO method in non-relativistic approximation. A satisfactory agreement between theoretical and experimental data is achieved.