Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 30, Issue 12, Pages 1785-1798Publisher
WILEY
DOI: 10.1002/jcc.21180
Keywords
lead titanate; polar surface; surface relaxation; thermodynamic stability; first-principles calculation; polarity compensation
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Funding
- National Natural Science Foundation of China [20301006]
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The Structural and electronic properties of five terminations Of Cubic lead titanate (PbTiO3) (110) polar surface were investigated by first-principles total-energy calculations using a periodic slab model. Oil the PbTiO termination, all anomalous filling Of conduction band was observed, whereas on the O-2 termination, two surface oxygen atoms formed a peroxo group, demonstrating that the electronic structures of the two stoichiometric terminations undergo significant changes with respect to bulk materials. However, for the three nonstoichiometric TiO-, Pb-, and O-terminated surfaces, their electronic Structures are very similar to bulk. Charge redistribution results for the five terminations confirmed that electronic Structure and Surface composition changes are responsible for their polarity compensation. However, which mechanism actually dominates the stabilization process depends upon energetic considerations. A thermodynamic stability diagram suggested that the two stoichiometric terminations are unstable: however, the three nonstoichiometric terminations can be stabilized in some given regions. Furthermore, this study indicates that the very different stabilities and Surface states filling behaviors of the PbTiO3 (110) polar Surface with respect to SrTiO3 and BaTiO3 ones seem to originate from the partially covalent characteristics of Pb-O pairs. (C) 2008 Wiley Periodicals. Inc. J Comput Chem 30: 1785-1798. 2009
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