Evolution of the Structure and Thermodynamic Stability of the BaTiO₃(001) Surface

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Alexie M. Kolpak,¹ Dongbo Li,² Rui Shao,² Andrew M. Rappe,¹ and Dawn A. Bonnell²
¹The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, USA
²Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA

Received 28 January 2008; published 16 July 2008

Wereport a series of new surface reconstructions on BaTiO₃(001) asa function of environmental conditions, determined via scanning tunneling microscopyand low energy electron diffraction. Using density functional theory calculationsand thermodynamic modeling, we construct a surface phase diagram anddetermine the atomic structures of the thermodynamically stable phases. Excellentagreement is found between the predicted phase diagram and experiment.The results enable prediction of surface structures and properties underthe entire range of accessible environmental conditions.

URL:	http://link.aps.org/doi/10.1103/PhysRevLett.101.036102
DOI:	10.1103/PhysRevLett.101.036102
PACS:	68.35.Md; 68.37.Ps; 68.47.Gh 68.35.Md Surface thermodynamics and surface energies of solids 68.37.Ps Atomic force microscopy (AFM) of surfaces, interfaces and thin films 68.47.Gh Oxide surfaces YEAR: 2008

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