Theoretical calculations on the atomic and electronic structure of β-SiC(110) surface
摘要：
We present a theoretical calculation of the atomic and electronic structure of β-SiC and its non-polar (110) surface using the full potential linear augmented plane wave (FPLAPW) approach. The calculated lattice constant and bulk modulus of β-SiC crystal are in excellent agreement with experimental data. The atomic and electronic structure of β-SiC(110) surface has been calculated by employing the slab and supercell model. It is found that the surface is characterized by a top-layer bond-length-contracting rotation relaxation in which the Si-surface atom moves closer towards the substrate while the C-surface atom moves outward. This relaxation is analogous to that of III-V semiconductor surface. The driving mechanism for this atomic rearrangement is that the Si atom tends to a planar sp<sup>2</sup>-like bonding situation with its three N neighbors and the N atom tends to a p<sup>3</sup>-like bonding with its three Si neighbors. Furt
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DOI：
10.1360/02tb9181
被引量：
年份：
2002
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