Electron energy spectrum in silicon-based Pd-substituted clathrate crystals

Abstract

The results of the theoretical investigation of the electronic structure of the silicon-based Pd-substituted clathrates are presented. The calculation has been performed by the linearized augmented plane wave method. The calculation has resulted in the band structure, total and partial densities of electron states, and X-ray emission spectra. The influence of the number of substitutions in the unit cell on the electron energy spectrum of clathrates has been analyzed.