Journal
SOLID STATE COMMUNICATIONS
Volume 123, Issue 6-7, Pages 263-266Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/S0038-1098(02)00307-1
Keywords
semiconductors; electronic band structured; crystal structure and symmetry
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A systematic study of ground-state property of cubic and hexagonal silicon carbide polytypes (3C-, 6H-, 4H-, and 2H-SiC) is reported using the ultrasoft and norm-conserving pseudopotential methods of density-functional theory in the local-density approximation. The electronic and geometry structures of SiC polytypes are discussed in comparison with the experimental data. The conduction-band minimum with ultrasoft pseudopotential is the closest to (0.0,0.5,0.0) point as energy band calculation with several pseudopotentials, There is a marked discontinuity along ML line in the Brillouin zone with norm-conserving pseudopotential proposed by Lin. Both energy gap and valence-band width for the structure optimized with ultrasoft pseudopotential are greater than that with Lin's. pseudopotential. (C) 2002 Elsevier Science Ltd. All rights reserved.
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