【摘要】 用Ｐｏｌｍａｎｎ散射理论方法分别计算了理想的和（２×１）重构的βＳｉＣ（１００）表面带结构以及层和原子轨道态密度．结果表明，重构的主要影响发生在禁区内，重构的Ｓｉ和Ｃ截断表面都具有半导体性，并且得到的表面带与实验相符．由二聚原子的成键和悬挂键的局域态密度定性地解释了二聚Ｓｉ原子的非对称性和二聚Ｃ原子的对称性更多还原

【Abstract】 By using scattering theoretical method, we have calculated the surface band structure of ideal and (2×1) reconstructed β SiC(100) surface, and the lay , atom and orbital resolved densities of states. The results show that the major effects of reconstruction occur in the band gap energy region, and the reconstructed Si and C terminated surfaces are semiconducting. Our calculated surface band structure are in good agreement with experiments. According to the bonding states and localized state densities of two dimerized atoms, the dimeric symmetry of Si atoms and the dimeric asymmetry of C atoms have qualitatively been explained.更多还原