Au/MgO(001)界面上Au原子与点缺陷相互作用的第一性原理研究

First-Principles Study of Interactions between Au Atoms and Point Defects on Au/MgO(001) Interfaces

采用基于密度泛函理论的第一性原理平面波赝势方法,系统地研究了Au/MgO(001)界面中8种晶格匹配方式的电子结构和化学键特征.界面处原子间距、界面能以及电子密度分布显示不同点缺陷与Au原子层相互作用的微观机制存在明显差异,并且界面体系稳定性和Au原子生长模式与界面原子排列方式密切相关.

The electronic structures and bonding characteristics of eight lattice-matching modes of Au/MgO （00l） interface is systematically investigated by performing the first-principles plane-wave pseudopotential calculations based on the density functional theory. The interfacial spacing, interface energy and the distribution of electron densities show that the microscopic mechanism of interactions between the interfacial Au and different point defects varies distinctly, and the interfacial stability and growth modes of Au atoms are closely related to the atomic config- urations on the Au/MgO（001 ） interfaces.