Phys. Rev. B 57, 9234–9240 (1998)Systematic study of β-SiC surface structures by molecular-dynamics simulationsReceived 12 August 1997; revised 30 October 1997; published in the issue dated 15 April 1998 Molecular-dynamics (MD) simulations have been performed to determine the surface atomic configurations and surface energies for seven typical surfaces of β-SiC: (100), (110), and (111) starting from the bulk lattice configuration at the surface. No surface reconstruction is observed for the β-SiC(110) and (111) surfaces. A buckled structure on the nonpolar (110) surface is obtained with the relaxation perpendicular to the surface. The results for the Si- and C-terminated β-SiC(111) surface show that both the surface Si and C atoms relax inward. On the other hand, both the surface relaxation and a (2×1) reconstruction are obtained on the (100) surface. A detailed comparison with available experiments and other calculations is presented. © 1998 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.57.9234
DOI:
10.1103/PhysRevB.57.9234
PACS:
68.35.Bs, 71.15.Pd
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