Electronic structure and spectral characteristics of Zn-substituted clathrate silicides

The results of complex theoretical studies of the electron structure of Zn-substituted Si-based clathrates are reported. The calculation is carried out by the linearized augmented plane wave method. As a result, the energy band structures, the total and partial densities of electron states, and the X-ray emission spectra are obtained. The effect of the number of substitutions and their sites in the unit cell on the electron-energy spectrum of clathrates is analyzed.