郑州大学学报（理学版）2008，Vol.40Issue(2)：83-86,4.
ZnO(10(1)0)非极性表面的第一原理研究
First-principles Study of ZnO (10(1)0) Non-polar Surface
摘要
Abstract
The structure of the ZnO(1010) non-polar surface is studied using first-principles slab calculations basedon density functional theory(DFT). It is found that the uppermost zinc atoms have a significant relaxation towardsthe bulk 0.032 8 nm, and the Zn atoms in the second layer show a significant relaxation away from the bulk 0.023 7nm, allowing them to appear as surface atoms. For oxygen atoms a small relaxation 0.014 6 nm is found, whichleads to a rotation angle 9.2°of the Zn-O dimer on the surface. The charge transfer of the Zn and O atoms of the(1010) non-polar surface are also calculated to prove that why the (000±1) polar surfaces are stable. Results in ex-cellent agreement with experiment have been obtained for the geometric and electric structures.关键词
ZnO/第一原理/(1010)非极性表面Key words
ZnO/first-principle/(1010) non-polar surface分类
数理科学引用本文复制引用
刘亚明,戴宪起,姚树文,侯振雨..ZnO(10(1)0)非极性表面的第一原理研究[J].郑州大学学报（理学版）,2008,40(2):83-86,4.基金项目
国家自然科学基金资助项目,编号60476047 （）
河南科技学院杰出青年教师研究基金资助项目,编号6043. （）
