Self-energy effects on the surface-state energies of H-Si(111)1[times]1
- Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720 (United States)
- Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720 (United States) AT T Bell Laboratories, Murray Hill, New Jersey 07974 (United States)
We have calculated the quasiparticle energy of the occupied surface states of the H-Si(111)1[times]1 surface. The electron self-energy operator is expanded to first-order in the screened Coulomb interaction in the [ital GW] approximation. The results explain the data from recent high-resolution angle-resolved photoemission spectroscopy. Comparison of the quasiparticle surface-state energies with those from local-density-functional eigenvalues shows that the self-energy corrections are very large, typically two to three times larger than the corrections found in previous calculations on other semiconductor surface systems. We have also performed a frozen-phonon study of the stretching mode of the Si-H bond. As observed in several recent experiments and theoretical studies, a large anharmonicity is found.
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 5223168
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Vol. 49:7; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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