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The European Physical Journal B
ISSN: 1434-6028 (printed version)
ISSN: 1434-6036 (electronic version)
Abstract Volume 2 Issue 2 (1998) pp 183-190
Electronic structural and magnetic properties of cadmium chalcogenide beryllosilicate sodalites
Y. Duan (a), M. Jungen
Institute of Physical Chemistry, University of Basel, Klingelbergstrasse 80, 4056, Basel, Switzerland
Received: 28 March 1997 / Revised: 18 July 1997 / Accepted: 9 September 1997
Abstract: Density functional self-consistent spin-polarized calculations with the Discrete Variational Method were performed to obtain the electronic structures of cadmium chalcogenide beryllosilicate sodalites Cd8[BeSiO4]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.
PACS. 71.20.-b Electron density of states and band structure of crystalline solids - 75.50.Ee Antiferromagnetics - 82.90.+j Other topics in physical chemistry
(a) Present address: School of Physics and Astronomy, University of Minnesota, 116 Church Street, SE. Minneapolis, MN 55455, USA. email: duan@jwhp.spa.umn.edu
Online publication: May 5, 1998
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