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

✍ Scribed by J.S. Soares; H.W. Leite Alves

• Publisher: Elsevier Science
• Year: 2005
• Tongue: English
• Weight: 316 KB
• Volume: 36
• Category: Article
• ISSN: 0026-2692
• DOI: 10.1016/j.mejo.2005.04.028

✦ Synopsis

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 A 1 mode at 2031 cm K1 , which is infrared active, in the staggered-dimer model, there is a Fu ¨chs-Kliewer (FK) mode at 1328 cm K1 , 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.