Atomic geometry, electronic states and bonding at the GaP(11)-Sb(1 ML) interface

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Abstract
The author presents a detailed investigation of the atomic geometry, electronic states and bonding of an ordered monolayer of Sb on the GaP (110) surface by using a first-principles pseudopotential method. It is found that the epitaxially continued layer structure is decisively more stable than the relaxed p3, epitaxial on top, and epitaxial overlapping chain structures. The equilibrium geometry is characterized by a very small vertical shear between the Sb atoms and agrees well with measurements reported from the X-ray standing wave and surface extended X-ray-absorption fine-structure techniques. The calculated energy location and dispersion of the highest-lying occupied interface state compare very well with reported angle resolved photoemission studies. A thorough analysis of the nature of bonding between the overlayer and the substrate is provided. Finally the location and nature of the interface Fermi level pinning is discussed.