Electronic Structure of Cd-Substituted Silicon Clathrates

Abstract

This paper presents results of a theoretical study of the electronic structure of a number of Cd-substituted silicon-based clathrates. Linearized augmented plane wave calculations are used to examine their band structure and the total and partial densities of electronic states in the clathrates. We analyze how the number of cadmium substituent atoms and their crystallographic position in the unit cell influence the electron energy spectrum of the clathrates.