Self-consistent scattering theoretical method for surfaces: Application to Si(100)
作者： G. Wolfgarten , P. Krüger , J. Pollmann
DOI: 10.1016/0038-1098(85)90298-4
关键词: Self consistent 、 Electronic structure 、 Energy spectrum 、 Computational physics 、 Scattering theory 、 Formalism (philosophy of mathematics) 、 Optics 、 Chemistry 、 Charge density 、 Scattering
摘要: Abstract We have developed a method for solving self-consistently the Green's-function equations describing semiinfinite crystal within local density functional formalism. Based on scattering theory, it yields potential, charge density, wavevector-resolved layer state densities and energy spectrum of surface. A detailed study ideal Si(100) surface illustrates approach sheds light differences in previous self-consistent results matching supercell calculations this very
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