Electronic structural and magnetic properties of cadmium chalcogenide beryllosilicate sodalites

Density functional self-consistent spin-polarized calculations with the Discrete Variational Method were performed to obtain the electronic structures of cadmium chalcogenide beryllosilicate sodalites Cd₈BeSiO₄]₆Z₂ and their bulk materials CdZ (Z = S, Se, Te). Similar as their bulk materials, these sodalites are also semiconductors. From their density of states and charge distributions, it was found that there is greater localization of the electron density in the sodalites compared with that of the bulk. The band gaps in their bulk compounds are different from those in the sodalite structures due to the electrons of Si, Be and O filled in. Different from their bulk materials, the d electrons of Cd play an important role to form an unseparated valence band with all orbitals of other elements. The calculated magnetic moments of these three materials are very small since all d atomic orbitals are fully occupied. Received: 28 March 1997 / Revised: 18 July 1997 / Accepted: 9 September 1997