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Updated: Jul 2, 2026

Chemical Synthesis of Porous Barium Titanate Thin Film and Thermal Stabilization of Ferroelectric Phase by Porosity-Induced Strain
Published on: March 27, 2018
Evolution of the structure and thermodynamic stability of the BaTiO3(001) surface
Alexie M Kolpak1, Dongbo Li, Rui Shao
1The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, USA.
Abstract:
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.
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