Molecular Orbital Study of Electronic States by Discrete Variational Xα method: Influences of Chalcogen Atoms

摘要

Electronic states of InP (100) surface were studied by using small size clusters and discrete variational Xα method. A bare surface with In at the top layer has a high density of the surface states in the middle of the forbidden band, while that with P at the top layer does not have surface states in the forbidden band. Adsorption sites of chalcogen atoms on the (100) InP surfaces were determined by studying minimum total energy. Chalcogen atoms adsorption at the In-top surface reduces, while that at the P-top surface increases, the surface state densities in the forbidden band.