摘要
采用广义梯度近似的密度泛函理论方法计算了3C-SiC(001)-(2×1)表面的原子及电子结构.计算结果表明,3C-SiC(001)-(2×1)表面为非对称性的Si二聚体模型,其二聚体的Si原子间键长为0.232nm.电子结构的计算结果表明,在费米能级处有明显的态密度,因此3C-SiC(001)-(2×1)表面呈金属性.在带隙附近存在四个表面态带,一个位于费米能级附近,一个位于费米能级以上5eV处,另外两个位于费米能级以下的价带中.
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（001）-（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 nm. 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.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2009年第11期7821-7825,共5页
Acta Physica Sinica
基金
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~~
关键词
碳化硅
密度泛函理论计算
原子结构
电子结构
SiC
density functional calculation
atomic structure
electronic structure
