A theoretical investigation of surface phenomena
Using the Linear Combination of Atomic Orbitals (LCAO) formalism and the tight-binding approximation, we have investigated three separate types of surface phenomena via the Green's function method and the phase shift technique. We obtain the shift in the energy levels due to the following...
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| Format: | Others |
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1975
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| Online Access: | https://thesis.library.caltech.edu/5700/1/Ho_w_1975.pdf Ho, Wilson (1975) A theoretical investigation of surface phenomena. Master's thesis, California Institute of Technology. doi:10.7907/DB7B-FM81. https://resolver.caltech.edu/CaltechTHESIS:04072010-112323165 <https://resolver.caltech.edu/CaltechTHESIS:04072010-112323165> |
| Summary: | Using the Linear Combination of Atomic Orbitals (LCAO) formalism and
the tight-binding approximation, we have investigated three separate types
of surface phenomena via the Green's function method and the phase shift
technique. We obtain the shift in the energy levels due to the following:
(l) creation of the surface, (2) surface reconstruction, and (3) the adsorption of a single atom. In the first two parts, we study the (001) face
of a two-band crystal with the CsC1 structure, simulating the surface
properties of semiconductors or insulators. In the third part, we study
the interaction of a single atom with the (001) surface of a bcc metal.
The results obtained are contrasted with those obtained from a one-band
calculation for the (001) surface of a simple cubic crystal. We find that
the second unoccupied band is of utmost importance in understanding these
surface phenomena.
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