Date of this Version
We report a series of new surface reconstructions on BaTiO3(001) as a function of environmental conditions, determined via scanning tunneling microscopy and low energy electron diffraction. Using density functional theory calculations and thermodynamic modeling, we construct a surface phase diagram and determine the atomic structures of the thermodynamically stable phases. Excellent agreement is found between the predicted phase diagram and experiment. The results enable prediction of surface structures and properties under the entire range of accessible environmental conditions.
Kolpak, A. M., Li, D., Shao, R., Rappe, A. M., & Bonnell, D. A. (2008). Evolution of the Structure and Thermodynamic Stability of the BaTiO3(001) Surface. Retrieved from https://repository.upenn.edu/mse_papers/155
Date Posted: 17 September 2008
This document has been peer reviewed.