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Contribution of Pb to Ferroelectricity in Perovskite-type Oxides

Published online by Cambridge University Press:  11 February 2011

Hiromu Miyazawa
Affiliation:
Technology Platform Research Center, SEIKO EPSON Corporation 281 Fujimi, Fujimi-machi, Nagano-ken 399–0293, Japan
Fumiyuki Ishii
Affiliation:
Graduate School of Advanced Sciences of Matter, Hiroshima University 1–3–1 Kagamiyama, Higashi-Hiroshima-shi, Hiroshima 739–8530, Japan
Masaya Ishida
Affiliation:
Technology Platform Research Center, SEIKO EPSON Corporation 281 Fujimi, Fujimi-machi, Nagano-ken 399–0293, Japan
Eiji Natori
Affiliation:
Technology Platform Research Center, SEIKO EPSON Corporation 281 Fujimi, Fujimi-machi, Nagano-ken 399–0293, Japan
Tatsuya Shimoda
Affiliation:
Technology Platform Research Center, SEIKO EPSON Corporation 281 Fujimi, Fujimi-machi, Nagano-ken 399–0293, Japan
Tamio Oguchi
Affiliation:
Graduate School of Advanced Sciences of Matter, Hiroshima University 1–3–1 Kagamiyama, Higashi-Hiroshima-shi, Hiroshima 739–8530, Japan
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Abstract

We have studied the nature of the covalent bond between Pb 6s, 6p and O 2p orbitals in perovskites based on first-principles calculations. We conclude that the Pb 6p - O 2p covalent bond, not a bond involving Pb 6s, is crucial for the large ferroelectric effect in PbTiO3. The Pb 6s states behave like a shallow core level. To examine the effect of a Pb atom at the A site in the perovskite-type structure, we compared several calculated properties of PbTiO3 and BaTiO3 - the electric polarization, piezoelectric stress tensor and Young's modulus. The piezoelectric stress tensor e33 was calculated through Berry phase theory. BaTiO3 was found to have a larger e33 value than PbTiO3. In the case of BaTiO3, the response of Ti-O(2) to c-axis distortion is larger than in PbTiO3. We found that PbTiO3 is softer than BaTiO3 because of the cooperation of both Ti-O(2) and Pb-O(1) covalent bonds. We also found that the ferroelectric state is much softer than the paraelectric state. We propose that in the structural phase transition the system with the lower symmetry avoids ion repulsion through the additional degree of freedom available from atom displacement.

Type
Research Article
Copyright
Copyright © Materials Research Society 2003

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References

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