Electronic surface structure of a tetrahedrally coordinated covalent solid with a simple four-state Hamiltonian
- 21 May 1975
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 8 (10), 1563-1570
- https://doi.org/10.1088/0022-3719/8/10/012
Abstract
It is shown that for electronic surface problems in a tetrahedrally coordinated solid it is possible to reduce a four-orbital sp3 tight-binding model to an equivalent one-orbital s model. This is the surface analogue of the Weaire-Thorpe transformation (1971) for the bulk. One example of the transformation, which is a reasonably good representation of (111) surface of silicon, is carried out in detail. It exhibits four bands of surface states-two of them almost totally overlapping-in the valence-band region and one band of dangling-bond surface states in the optical gap. The calculation is for the whole two-dimensional Brillouin zone and compares satisfactorily with other calculations.Keywords
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