【摘 要】
：
在周期边界条件下的κ空间中 ,采用基于密度泛函理论的局域密度近似平面波超软赝势法 ,对最外表面终止层为单层Al的α Al2 O3 超晶胞 (2× 2 ) (0 0 0 1)表面结构进行了弛豫
【机 构】
：
四川师范大学数学与软件科学学院,四川师范大学化学学院,电子科技大学微电子与固体电子学院,中国物理工程研究院化工材料研究所 成都610068电子科技大学微电子与固体电子学院,成都610054,成都610
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在周期边界条件下的κ空间中 ,采用基于密度泛函理论的局域密度近似平面波超软赝势法 ,对最外表面终止层为单层Al的α Al2 O3 超晶胞 (2× 2 ) (0 0 0 1)表面结构进行了弛豫与电子结构计算研究 .结果表明 ,最外表面Al-O层有较大的弛豫 ,明显地影响了表面原子与电子结构 ,布居分析表明表面电子有更大的几率被定域在O原子的周围 ,表现出O的表面态 .进一步分析了表面弛豫前后表面电子密度、态密度变化 ,表面能级分裂主要来自于O的 2 p轨道电子态变化 .通过对比弛豫前后的表面电子局域函数 (ELF)图 ,分析了表面成键特性 .
In the kappa space with periodic boundary conditions, the superlattice of α Al 2 O 3 superlattice (Al 2 O 3) with a monolayer Al layer with the outermost surface terminating layer was obtained by the superfine pseudopotential method of local density approximation by using density functional theory (0 0 0 1) surface structure has been studied. The results show that the Al-O layer on the outermost surface has a large relaxation and obviously affects the surface atomic and electronic structures. The population analysis shows that the surface Electrons have a greater probability of being localized around the O atoms and show the surface state of O. The surface electron density and density of states before and after surface relaxation are further analyzed and the surface energy level splitting mainly comes from the 2 p orbital electrons of O State changes. By comparing the surface electronic local function (ELF) maps before and after relaxation, the surface bonding characteristics were analyzed.
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