Surface reconstruction of a two-band crystal: I. Green's function formalism |
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| Affiliation: | 1. Texas A&M University, Department of Materials Science and Engineering, College Station, TX 77843 USA;2. Oak Ridge National Laboratory, Materials Science and Technology Division, Oak Ridge, Tennessee 37831 USA;3. University of Tennessee, Department of Materials Science and Engineering, Knoxville, Tennessee 37916 USA |
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| Abstract: | A Green's function perturbation technique is presented which is appropriate for obtaining the change in the total electronic energy when the surface atoms of a crystal reconstruct in a periodic manner. The phase shift technique is used to determine the change in the density of states. The method is quite general and can be used to study arbitrary reconstructed surfaces. As an illustration, explicit equations appropriate to the (2 × 1) reconstruction of a square lattice are presented. |
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