HYDROGEN ON SEMICONDUCTOR SURFACES - THEORY OF THE ELECTRONIC-STRUCTURE

The atomic geometry and the electronic structure of GaAs(110) and Si(111) with full coverage of chemisorbed hydrogen is described in the scheme of the density functional theory and using norm-conserving pseudopotentials, as ideal prototypes of semiconductor surfaces interacting with hydrogen. The removal of relaxation or reconstruction, the bond geometry and the stretching frequencies can be described in a full ab initio approach.