Abstract
The atomic and electronic structure of the stepped Si(001) surface is investigated by ab initio molecular dynamics. All configurations considered by us are unstable with respect to the buckling of the surface dimers. The ground state reconstruction depends on the type of the step and, in some cases, is different from that of the flat surface. The observed differences between the filled-state and the empty-state scanning tunneling microscopy images are due to differences in wave function shapes rather than tip-induced reconstruction.
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