Departmental Papers (MSE)

Document Type

Journal Article

Date of this Version

July 2008


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.


Copyright American Physical Society. Reprinted from Physical Review Letters, Volume 101, Article 036102, July 2008, 4 pages.
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Date Posted: 17 September 2008

This document has been peer reviewed.