Interfacial Properties and Electronic Structure of Ag(001)/BaTiO3(001): A First Principle Study

The adhesion strength, interface energy, interfacial fracture toughness, and electronic structure of Ag(001)/BaTiO3(001) interface have been calculated by using first-principles theory. Adhesion work is used to analyze interfacial fracture toughness, and electronic structure is used to analyze interfacial charge transfer and bonding. Compared with BaO-terminated, the interfaces composed of TiO2-terminated BaTiO3 and Ag have relatively small interface distance and interface energy, higher adhesion work and interface fracture toughness. Among the six stacking models, M 22 is the most stable interface and has the highest interfacial fracture toughness, the reason of which is that Ag-O bond produced by the hybrid of Ag-5 s orbital and O-2 s orbital. This work provides some theoretical guidance for the experiment and other theoretical research of Ag/BaTiO3 composites, and provides research ideas for the calculation of cermet interface.

Automated summary

In this study, the adhesion strength, interface energy, interfacial fracture toughness, and electronic structure of Ag(001)/BaTiO3(001) interface were calculated using first-principles theory. It was found that the interface composed of TiO2-terminated BaTiO3 and Ag has higher adhesion work and interface fracture toughness, with the M 22 stacking model being the most stable.