物理学报2009，Vol.58Issue(11)：7821-7825,5.
3C-SiC(001)-(2×1)表面原子与电子结构研究
First-principles study on 3C-SiC(001)-(2 × 1)surface atomic structure and electronic structure
摘要
Abstract
We calculate the atomic and electronic structure of 3C-SiC(001)-(2 × 1) using density functional calculations within the generalized gradient approximation. The calculated results show that the atomic structure of 3C-SiC(O01)-(2 × 1) surface can be described by dissymmetrical Si dimmer model. The bond length of Si dimmer of 3C-SiC(001)-(2 × 1) surface is 0.232 ran. The calculated results of electronic structure show that a prominent density of states exists at the Fermi level, so the 3C-SiC(001)-(2 × 1) surface has the characteristics of metal. There are four surface state bands in the gap, one of which is located near the Fermi level, another at 5 eV above Fermi level, and the others in the valence bands below Fermi level.关键词
碳化硅/密度泛函理论计算/原子结构/电子结构Key words
SiC/density functional calculation/atomic structure/electronic structure分类
化学化工引用本文复制引用
刘福,周继承,谭晓超..3C-SiC(001)-(2×1)表面原子与电子结构研究[J].物理学报,2009,58(11):7821-7825,5.基金项目
国家自然科学基金(批准号:60371046),湖南省科技重大专项资助的课题.Project supported by the National Natural Science Foundation of China (Grant No. 60371046) and the Hunan Province Grand Science and Technology Special. （批准号:60371046）
