%0 Journal Article
%T Geometries and the electronic structures of t-HfO2 (001) surface<br>四角晶相HfO2(001)表面原子和电子结构研究
%A Lu Hong-Liang
%A Xu Min
%A Chen Wei
%A Ren Jie
%A Ding Shi-Jin
%A Zhang Wei
%A <br>卢红亮
%A 徐 敏
%A 陈 玮
%A 任 杰
%A 丁士进
%A 张 卫
%J 物理学报
%D 2006
%I 
%X The geometries and the electronic structures of t-HfO2 and its (001) surface have been studied by first-principle calculations using the density func tional theory (DFT). The optimized results show that the t-HfO2 (001) surface has no surface reconstruction. Compared with the bulk electronic struct ure, the density of states (DOS) of t-HfO2 (001) surface is higher th an that of the bulk. In addition, the DOS of t-HfO2 (001) surface is closer to the Fermi level. The valence band has the tendency to move toward the lower energy, resulting in the formation of a new surface state. The band gap of t-HfO2 (001) surface is much smaller than that of bulk band gap. The existence of a new surface state and the reduction of band gap are due to the r eduction of the Hf and O surface coordination which are different from the bulk atoms.
%K density functional theory (DFT)
%K t-HfO2
%K electronic stru cture of surface<br>密度泛函理论，
%K t-HfO2(001)，
%K 表面电子结构
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=56F82CDA8E294C5B&yid=37904DC365DD7266&vid=E514EE58E0E50ECF&iid=38B194292C032A66&sid=2A46E9718B53247E&eid=9129323FE7AA9847&journal_id=1000-3290&journal_name=物理学报&referenced_num=1&reference_num=19