First-principles study of the interfacial structures ofAu∕MgO(001)

Abstract

By using a first-principles method, the theoretical analysis of six probable $\mathrm{Au}∕\mathrm{Mg}(001)$ interface models points out that two of them with oxygen or magnesium vacancies in the interface are most stable. It is found in this work that besides O or Mg vacancies having to exist in this interface, the stability of an interface depends deeply on the atomic configuration of interface. Such a configuration in which each Au atom in the upper Au layer of interface bonds with each O atom in the MgO under layer is theoretically considered to be most stable. Nevertheless, these results need to be confirmed by experiments.