Electronic Structure of Four-Element Clathrates of the Ba–Zn–Si–Ge System

Abstract

The results of calculations of the electronic structure of four-component crystals based on silicon and germanium are reported. The calculations are performed by the method of linearized augmented plane waves. Analysis of the results of calculation makes it possible to determine the dependence of the crystals’ properties on the relation between the numbers of silicon and germanium atoms in the elementary cell and also on the positions of substituting zinc atoms.