Phys. Rev. B 56, 1928 (1997).
Calculation of atomic geometry, electronic states and bonding for the
S-deposited InP(110) surface
Department of Physics, University of Exeter, Stocker Road, Exeter
EX4 4QL, UK
Abstract
Ab initio calculations, based on pseudopotentials and the
density functional theory, have been made to investigate the
equilibrium atomic geometry, electronic states and bonding of S
adsorbates on the InP(110) surface with (1x1) periodicity. For
non-reacted half-monolayer coverage of S, we find that the interchain
bridging geometry has the lowest total energy. For non-reacted full
monolayer coverage the epitaxially continued layer structure is found
to be the most energetically favourable, and exhibits a good
semiconducting nature. We have also studied four geometrical models
which involve reaction of S atoms with the substrate. For an ordered
reacted model with the adsorbate S atoms exchanged with their
neighbouring P atoms, the average vertical distance between the top
two layers is 1.98 A, which is in agreement with a recent result
obtained from x-ray standing wave analysis, but is characterized by a
small band gap.