The calculation of the electronic structure of deep traps in silicon

In the present thesis the LMTO-ASA Green's function method is applied to a real system (Silicon crystal with trap) for the first time. The electronic structure of the point defects for H and He on the tetrahedral (Tp) sites in Si shows agreement with experimental results. Moreover, the theory can distinguish the two Tp sites for S, Se and Te. Then the diffusion of the chalcogen atoms in Si is investigated and the electronic structure of the 3d-transition element ions in Silicon is examined. (BHO)