Self-energy effects on the surface-state energies of H-Si(111)1 x 1.

Abstract

We have calculated the quasiparticle energy of the occupied surface states of the H-Si(111)1\ifmmode\times\else\texttimes\fi{}1 surface. The electron self-energy operator is expanded to first-order in the screened Coulomb interaction in the 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.