Chemical bond and interfaces states at metal-semiconductor and insulator-semiconductor interfaces

The surface linear muffin-tin method in the atomic-sphere approximation, is presented and applied to different metal-semiconductor and insulator-semiconductor interfaces, like the Na-Si(111), Ca-Si(111) and F-Ca-Si(111) system. The picture wich emerges from our analysis is that covalency plays a significant role in the surface bond between Ca and F. The interface states have been analysed and successfully compared with the available experimental data