ZnO(10■0)面结构的从头计算(英文)  

An ab initio Calculation of the ZnO(10■0) Surface Structure

作　　者：曹永华[1] 韦俊红[1,2] 王治国[2] 

机构地区：[1]河南科技学院机电学院 [2]河南师范大学物理与信息工程学院,河南新乡453003

出　　处：《内蒙古师范大学学报（自然科学汉文版）》2008年第5期624-627,共4页Journal of Inner Mongolia Normal University(Natural Science Edition)

基　　金：Project Supported by the National Natural Science Foundation of China(60476047);the Henan Institute of Science and Technology Scientific Research Starting Foundation for Outstanding Young Teachers(6043)

摘　　要：基于密度泛函理论(DFT)的第一原理超级原胞模型,计算了ZnO(10■0)非极性表面的结构.计算结果表明,顶层Zn原子明显向体内弛豫0.0328 nm,第2层Zn原子的弛豫远离体材料0.0237 nm,使得它类似于表面原子.顶层O原子的弛豫仅为0.0146 nm,导致表面Zn-O二聚体有强烈扭转,扭转角达9.2°.计算结果与其他理论计算结论和实验结论吻合的很好.此外,还计算分析了ZnO的态密度.The structure on density functional theory of the ZnO （10-↑10） non-polar surface is studied using ab initio slab calculations based We find that the uppermost zinc atoms have a significant relaxation towards the bulk （0. 032 8 nm）, and the Zn atoms in the second layer show a significant relaxation away from the bulk （0. 0237 nm）, allowing them to appear as surface atoms. For oxygen atoms a small relaxation （0. 014 6 nm） is found,which leads to a rotation angle 9.2° of the Zn-O dimer on the surface. Results in excellent agreement with experiment have been obtained for the geometric and electric structures. In addition, the density of state of ZnO bulk has been calculated.

关 键 词：ZNO 从头计算 (10-↑10)非极性表面 态密度 

分 类 号：O469[理学—凝聚态物理]