Electronic structure of the ideal vacancies in Ge, GaAs and ZnSe crystals

摘要: The authors study the electronic structure of various charge states ideal vacancies in Ge, GaAs and ZnSe crystals tight-binding approximation. They show that vacancy are strongly localised on orbitals neighbouring atoms but they more s or p depending upon chemical nature neighbours vacancy. also splitting between A1 T2 levels as a function hopping integrals two their nearest neighbours; absolute relative importances these depend give estimates for effective Coulomb interaction U. results compared with available calculations experiments.