Structural and electronic properties of the Al4Sr(001) surface: A first-principles study
Structural and electronic properties of the Al4Sr(001) surface: A first-principles study
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Al4Sr(001) 表面的结构和电子特性：第一性原理研究
DOI：
10.1002/sia.6521
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发表时间：
2018
影响因子：
1.7
通讯作者：
Wei Chunhui
中科院分区：
文献类型：
--
作者：
Li Xundu;Li Ke;Wei Chunhui
采用基于密度泛函理论的第一性原理方法对Al和Sr封端的Al 4Sr（001）表面的表面结构、表面能、表面巨势和电子结构进行了分析。结果表明，弛豫效应主要局限于两种终端的顶部三个原子层内，并且层间距的最大变化发生在Sr终端表面的第一层。表面能计算结果表明，Al封端的表面更稳定，Sr封端的表面更活泼。较高的表面能来自于表面上存在的不饱和化学键。在Al-Sr的理想金属体系中，Sr终止表面的巨电势低于Al终止表面的巨电势，表明在实验条件下可以更容易地观察到Sr终止表面。Al 4Sr（001）的两个终端表现出金属和共价特征，体相Al 4Sr也是如此。
Surface structure, surface energy, surface grand potential, and electronic structure of Al‐ and Sr‐terminated Al4Sr(001) surfaces were analyzed using a first‐principles method based on density functional theory. It is revealed that the effects of relaxation are mainly localized within the top three atomic layers for both terminations, and the largest change in interlayer spacing occurs at the first layer of the Sr‐terminated surface. The surface energy calculation results indicate that the Al‐terminated surface is more stable, and the Sr‐terminated surface is more active. The higher surface energy comes from the unsaturated chemical bonds existing on the surface. In the ideal metallic system of Al‐Sr, the grand potential of the Sr‐terminated surface is lower than that of the Al‐terminated surface, indicating that the Sr‐terminated surface could be more readily observed under experimental conditions. The two terminations of Al4Sr(001) exhibit both metallic and covalent features, as does bulk Al4Sr.