Theoretical study of the electronic structure of the dimer—adatom-stacking-fault model for the Si(111) surface
1991; Elsevier BV; Volume: 259; Issue: 3 Linguagem: Inglês
10.1016/0039-6028(91)90564-9
ISSN1879-2758
AutoresFujita Mari, Hideo Nagayoshi, Akio Yoshimori,
Tópico(s)Advanced Chemical Physics Studies
ResumoThe electronic structure of the Si(111)7 × 7 dimer—adatom-stacking-fault (DAS) model has been calculated in the slab geometry, using the local density approximation (LDA) and the norm-conserving pseudopotential. Surface states and resonance states are obtained in the whole energy range for valence electrons. The dependence of one-electron energies on the cut-off values in the plane wave expansion is examined for the 1 × 1 truncated surface, and the result is utilized for the interpretation of the calculated result of the 7 × 7 surface. The obtained results for the 7 × 7 DAS model are found to agree well with the experimental ones for the 7 × 7 reconstructed surface.
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