Self-consistent scattering theoretical method for surfaces: Application to Si(100)
1985; Elsevier BV; Volume: 54; Issue: 9 Linguagem: Inglês
10.1016/0038-1098(85)90298-4
ISSN1879-2766
AutoresG. Wolfgarten, Peter Krüger, J. Pollmann,
Tópico(s)Semiconductor materials and interfaces
ResumoAbstract We have developed a method for solving self-consistently the Green's-function equations describing a semiinfinite crystal within local density functional formalism. Based on scattering theory, it yields the potential, charge density, wavevector-resolved layer state densities and the energy spectrum of the surface. A detailed study of the ideal Si(100) surface illustrates the approach and sheds light on differences in previous self-consistent results of matching and supercell calculations for this very surface.
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