%0 Journal Article
%T First-principles study on 3C-SiC(001)-(2 × 1)surface atomic structure and electronic structure<br>3C-SiC(001)-(2×1)表面原子与电子结构研究
%A Liu Fu
%A Zhou Ji-Cheng
%A Tan Xiao-Chao
%A <br>刘福
%A 周继承
%A 谭晓超
%J 物理学报
%D 2009
%I 
%X 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.
%K SiC
%K density functional calculation
%K atomic structure
%K electronic structure<br>碳化硅，
%K 密度泛函理论计算，
%K 原子结构，
%K 电子结构
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=64436B662076737B98E661DC1DFC1CC5&yid=DE12191FBD62783C&vid=9FFCC7AF50CAEBF7&iid=708DD6B15D2464E8&sid=62F3C8DCA51EC49E&eid=3528C312EFF99951&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=0