Electronic Structures of Cadmium Sulfide and Zinc Oxide

The first self-consistent a.ll-electron energy band calculation of cadmium sulfide uSing ~ initio Hartree-Fock theory with nonlocal exchange is presented. Both polarization and relaxation corrections are included, and the resulting band structure is compared with the available optical data. The band gap is found to be direct and equal to 7.1 eVe No simple explanation for the anomalous diamagnetism observed experimentally is found in the calculations of the zinc-blende form. Energy band calculations are performed on zinc oxide to determine its electronic structure, and the computed bands agree with optical measurements of the valence bands.U of I OnlyThesi