Theoretical studies of atomic vibrations on the
Si(001)(2x1) surface
To appear in Phys. Rev. B (1997)
Semiconductor Physics Group, Department of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL, United Kingdom
We present adiabatic bond-charge model studies of surface
phonon modes on the symmetric and asymmetric dimer models of the
Si(001)(2x1) surface. The structural and electronic information
necessary for these calculations is obtained using the ab
initio pseudopotential method. We observe that the tilt of the
dimer results in the energy of zone-edge surface phonons dropping by
up to 2 meV. We also present a discussion on the effects of surface
relaxation.
Stephen Jenkins
Last modified: Fri May 16 10:36:29 BST 1997