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Article Dans Une Revue Physical Review B Année : 1993

Effects of Coulomb interactions on the electronic structure of the Si(001) surface

Résumé

The electronic structure of the Si(001) surface is obtained with a tight-binding method developed in the slab geometry. The effects of local Coulomb interactions on the stability of antiferromagnetic solutions and on the width of the gap in the surface states at the Si(001) surface reconstructed with symmetric dimers are first visualized with a two-orbital model Hamiltonian. It allows us to study the effect of the coupling between the dangling and the bonding orbitals. The calculation performed with the tight-binding method supports the results of the model and provides an explanation of the semiconducting character of the reconstructed Si(001) surface with symmetric dimers. For realistic parameters which include the atomic values of the interorbital exchange, an antiferromagnetic order of (2×2) symmetry is stable. It is argued that even if the long-range antiferromagnetic order is destabilized by quantum fluctuations in quasi-two-dimensional surface states, the short-range antiferromagnetic order induced in the dangling orbitals by Coulomb interactions is sufficient to explain the semiconducting behavior of symmetric dimers.
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Dates et versions

hal-04112475 , version 1 (31-05-2023)

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Thibaut Vinchon, Marie-Catherine Desjonquères, Andrzej Oleś, Daniel Spanjaard. Effects of Coulomb interactions on the electronic structure of the Si(001) surface. Physical Review B, 1993, 48 (11), pp.8190-8202. ⟨10.1103/PhysRevB.48.8190⟩. ⟨hal-04112475⟩
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