Ab Initio Study of Clean and Hydrogen-Saturated Unreconstructed SiC{0001} Surfaces


Article Preview

Using density functional theory, we investigate the 6H-SiC{0001} surfaces in the unreconstructed 1 × 1 and the H-passivated configuration. The strong correlation effects of the dangling bonds at the surface are treated by spin-polarised calculations including the Hubbard-U parameter. We find that the clean surfaces are semiconducting with surface states in good agreement with experimental data. The impact of the Hubbard-U is stronger on the C-terminated face. For the H-passivated surfaces we find resonances in the valence band. The antibonding C−H state is located in the upper part of the bandgap around the ¯􀀀-point.



Materials Science Forum (Volumes 556-557)

Edited by:

N. Wright, C.M. Johnson, K. Vassilevski, I. Nikitina and A. Horsfall




A. Mattausch et al., "Ab Initio Study of Clean and Hydrogen-Saturated Unreconstructed SiC{0001} Surfaces", Materials Science Forum, Vols. 556-557, pp. 493-496, 2007

Online since:

September 2007




[1] T. Seyller: J. Phys.: Condens. Matter Vol. 16 (2004), p. S1755.

[2] K. V. Emtsev et al.: Phys. Rev. B Vol. 73 (2006), p.075412.

[3] G. Kresse and J. Hafner: Phys. Rev. B Vol. 47 (1993), p.558.

[4] G. Kresse and J. Furthm¨uller: Phys. Rev. B Vol. 54 (1996), p.11169.

[5] S. L. Dudarev et al.: Phys. Rev. B Vol. 57 (1998), p.1505.

[6] G. Kresse and D. Joubert: Phys. Rev. B Vol. 59 (1999), p.1758.

[7] M. Hollering et al.: Phys. Rev. B Vol. 58 (1998), p.4992.

[8] M. Sabisch, P. Kr¨uger and J. Pollmann: Phys. Rev. B Vol. 55 (1997), p.10561.

Fetching data from Crossref.
This may take some time to load.