Ab initio calculation of the SiC (100) surfaces phonon dispersion

In this work, we have calculated ab initio the vibrational modes and the phonon frequencies for the SiC (100) surfaces. Our results are in good agreement with the available experimental data whenever this comparison is possible: in fact, most of our obtained results are predictions. For the accepted models of the C-terminated surfaces in the c(2!2) reconstruction, while in the bridge-dimer model there is an acetylene-like vibrational A1 mode at 2031 cm , which is infrared active, in the staggered-dimer model, there is a Füchs-Kliewer (FK) mode at 1328 cm, which is experimentally detected. For Si-terminated surfaces in the (2!1) reconstruction, instead, no FK was obtained, in contradiction with the HREELS experimental results for the Si-terminated surfaces, but it is in consonance with the fact that this surface should be described by a (3!2) or more complex reconstruction patterns. q 2005 Elsevier Ltd. All rights reserved.