Electronic Structure and Spectral Properties of Si[sub 46] and Na[sub 8]Si[sub 46] Clathrates

Abstract

The electronic structure of Si46 and Na8Si46 clathrates has been calculated using the linearized augmented plane wave method. The calculation yielded their band structure, total and partial electron densities of states, and SiKβ1, 3 and SiL2, 3 X-ray emission spectra. The calculated and experimental spectra for the Na8Si46 clathrate were compared.