Surface electronic structure: Embedded self-consistent calculations
- 15 April 1988
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 37 (12) , 6682-6700
- https://doi.org/10.1103/physrevb.37.6682
Abstract
A new, self-consistent, full-potential method of determining surface electronic structure is described in which the surface atomic layers are embedded onto a semi-infinite substrate. An embedding potential, derived from the substrate Green function, is added to the Hamiltonian for the surface region, which can then be solved by conventional surface band-structure techniques—such as the linear augmented-plane-wave (LAPW) method used here. The resulting method has the accuracy of the full-potential LAPW method, without the disadvantages associated with the slab and slab-superlattice geometries. Results are presented for Al(001) and Ni(001) surfaces.Keywords
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