VACANCY-INDUCED 2X2 RECONSTRUCTION OF THE SI-TERMINATED 3C SIC(111) SURFACE - AB-INITIO CALCULATIONS OF THE ATOMIC AND ELECTRONIC-STRUCTURE

Authors
WENZIEN B KACKELL P BECHSTEDT F
Citation
B. Wenzien et al., VACANCY-INDUCED 2X2 RECONSTRUCTION OF THE SI-TERMINATED 3C SIC(111) SURFACE - AB-INITIO CALCULATIONS OF THE ATOMIC AND ELECTRONIC-STRUCTURE, Surface science, 333, 1995, pp. 1105-1109
Citations number
25
Categorie Soggetti
Chemistry Physical
Journal title
Surface science → ACNP
ISSN journal
00396028
Volume
333
Year of publication
1995
Part
B
Pages
1105 - 1109
Database
ISI
SICI code
0039-6028(1995)333:<1105:V2ROTS>2.0.ZU;2-V
Abstract
The Si-rich SiC(111) surface is studied within the ab initio density-f unctional theory using the local-density approximation, norm-conservin g, non-local, fully separable pseudopotentials, and a Car-Paninello-li ke approach to optimize the total energy with respect to the electroni c and ionic degrees of freedom. The polar surface is simulated by symm etrized repeated slabs. We find local minima in the total energy for t he relaxed 1X1 surface and a 2X2 vacancy-buckling structure. The resul ting geometries and electronic properties are discussed.