Self Consistent Orthogonalized Planewave Energy Band Model for Cubic ZnS, ZnSe, CdS and CdSe.
Abstract
First-principles orthogonalized planewave (OPW) energy band calculations have been carried out for cubic ZnS, ZnSe, CdS and CdSe with a non-relativistic formalism. These are the first fully convergent, fully self-consistent energy band solutions reported for II-VI cubic semiconducting compounds. In addition various exchange approximations have been compared in the self-consistent OPW model. The adequacy of the energy band model was tested by calculating the optical spectrum and comparing this with the experimental spectrum. The spin-orbit splittings have been calculated using perturbation theory. The charge densities have been calculated with all three exchange approximations and are compared with experiment. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Nov 01, 1968
- Accession Number
- AD0859726
Entities
People
- Donald Joseph Stukel
Organizations
- Air Force Institute of Technology