%0 Journal Article
%T Reconfiguration of GaAs(110) surface with the adsorption of Xe atoms<br>Xe原子吸附对GaAs(110)表面重构的影响
%A Dai Jia-Yu
%A Zhang Dong-Wen
%A Yuan Jian-Min
%A <br>戴佳钰
%A 张栋文
%A 袁建民
%J 物理学报
%D 2006
%I 
%X First-principle calculations in the frame of density-functional theory (DFT) in the general gradient approximation (GGA) are performed by using the augmented plane wave plus local orbital (APW+lo) method for pure GaAs(110) surface and the adsorptions of Xe atoms on it. A supercell consisting of five atomic layers is constructed to simulate the geometical configuration of clean GaAs(110) surface and the adsorption of Xe atoms. The Newton dynamics method is used to relax the atomic positions. Initiating with the Xe atom on top of Ga atom, As atom, and at the bridge site, respectively, it is found that the total energy of the supercell reaches the minimum when the Xe atoms are located at the bridge site. Additionally, it is shown that the adsorption of Xe atoms make the relaxed GaAs(110) surface to return to the ideal crystal geometrical configuration as generally expected.
%K APW<br>密度泛函理论
%K 表面结构
%K 表面原子吸附
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=548B03368DF715C2&yid=37904DC365DD7266&vid=E514EE58E0E50ECF&iid=708DD6B15D2464E8&sid=4B55EA057581034B&eid=FCD7EF1226181396&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=19