Abstract
The total-energy minimization method is applied to the determination of the surface structure of the ZnS(110) surface. The predicted surface atomic geometry agrees well with that obtained from elastic low-energy electron diffraction intensity analysis. The electronic structure of ZnS(110) surface has been studied by using the method of Green's function scattering theory. Our results are eonsis-tent with the first principle calculations, and the influence of lattice relaxation on surface electronic properties are discussed.
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