SELF-CONSISTENT OPW AND EMPIRICALLY-REFINED OPW BAND MODELS FOR CUBIC ZnS, ZnSe, CdS, AND CdSe.
LOCKHEED MISSILES AND SPACE CO PALO ALTO CALIF LOCKHEED PALO ALTO RESEARCH LAB
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First-principles OPW energy band calculations have been carried out for cubic ZnS, ZnSe, CdS, and CdSe using a non-relativistic formalism and Slaters free-electron exchange approximation. The calculations were first carried out in terms of a physically realistic trial crystal potential, and then iterated to obtain a self-consistent solution. In spite of the simplified treatment of exchange effects, and the neglect of relativistic and correlation effects, the first-principles solutions are in qualitative and semi-quantitative agreement with experiment in all cases. It is shown briefly how improved solutions can be obtained by introducing small, carefully chosen empirical corrections. The adequacy of various energy band models was tested by calculating the optical spectrum actually epsilon sub 2 and comparing this with the experimental spectrum. Author
- Solid State Physics