Ab initio calculation of many-body effects on the EEL spectrum of the C(100) surface
|Title||Ab initio calculation of many-body effects on the EEL spectrum of the C(100) surface|
|Publication Type||Palaiseau Article|
|Author Address|| |
Palummo, M (Reprint Author), Univ Roma Tor Vergata, ETSF, Ric Sci, I-00133 Rome, Italy. Univ Roma Tor Vergata, ETSF, I-00133 Rome, Italy. Univ Roma Tor Vergata, Dipartimento Fis, I-00133 Rome, Italy. Ecole Polytech, CEA, UMR 7462 CNRS, ETSF, F-91128 Palaiseau, France. Ecole Polytech, CEA, UMR 7462 CNRS, Solides Irradies Lab, F-91128 Palaiseau, France.
|Palummo, M, Pulci, O, Marini, A, Reining, L, Del Sole, R|
|Year of Publication||2006|
|Journal||Phys. Rev. B|
We extend the three-layer model for energy loss calculation to include many-body effects in an ab initio framework. The electron energy loss spectrum of the C(100)2x1 surface is calculated and compared with the existing experimental results. We show how many-body effects, namely self-energy, local-fields, and electron-hole interaction, deeply influence the dielectric response and how their inclusion is essential to have good agreement with the experiment. A strong anisotropic behavior of local-field effects on the dielectric response has been observed, while the inclusion of the electron-hole attractive interaction produces a surface-state exciton with binding energy of about 1 eV, confirming a recent theoretical-experimental study of the optical spectra of this surface.