The formation of intermetallic secondary phases, such as Pt3Pb, has been observed experimentally at PbTiO3/Pt and Pb(Zr,Ti)O3/Pt, or PZT/Pt, interfaces. Density functional theory calculations are used here to calculate the work of adhesion of these interfacial systems with and without the secondary intermetallic phase. The charge density maps of the interfaces reveal the electronic interactions at the interface and the impact of the secondary phase. In addition, Bader charge analysis provides a quantitative assessment of electron transfer from the perovskites to the Pt. Analysis of the band diagrams indicates an increase of the potential barrier associated with electron transfer due to the formation of the Pt3Pb at PZT/Pt interfaces.



Research Center/Lab(s)

Center for High Performance Computing Research

Keywords and Phrases

Density Functional Theory; Electron Transitions; Lead; Platinum; Electron Transfer; Electronic Interactions; Interfacial Systems; Intermetallic Phase; Potential Barriers; Quantitative Assessments; Secondary Phasis; Work of Adhesion; Phase Interfaces

International Standard Serial Number (ISSN)


Document Type

Article - Journal

Document Version

Final Version

File Type





© 2016 American Institute of Physics Inc., All rights reserved.

Publication Date

01 Jan 2016