Electronic band structure of the (111) surface in covalent crystals of А3В5 і А2В6 type: ZnSe, GaAs.

T.N.Gorkavenko,
 
S.Zubkova,
 
L.Rusina,
  

I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Krzhizhanovsky str., 3, Kyiv, 03142, Ukraine
Mathematical Models and Computing Experiment in Material Science - Kiev: Frantsevich Institute for Problems of Materials Science NASU, 2009, #11
http://www.materials.kiev.ua/article/306

Abstract

The electronic band structure, the local density of states (full and layerwise) and the charge density distribution have been investigated for the first time in covalent crystals of А3В5 і А2В6 type: ZnSe, GaAs. We separately consider both cation and anion surfaces in their ideal configuration. The self-consistent pseudopotential method with the special iterator in the framework of the layered superlattice has been used. The obtained results were discussed.