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First-principles study of the electronic structure of Pb(ZrTiNb)O3 (PZTN) systems

Published online by Cambridge University Press:  01 February 2011

Hiromu Miyazawa
Affiliation:
Technology Platform Research Center, SEIKO EPSON Corporation 281 Fujimi, Fujimi-machi, Nagano-ken 399–0293, Japan
Takamitsu Higuchi
Affiliation:
Technology Platform Research Center, SEIKO EPSON Corporation 281 Fujimi, Fujimi-machi, Nagano-ken 399–0293, Japan
Taku Aoyama
Affiliation:
Technology Platform Research Center, SEIKO EPSON Corporation 281 Fujimi, Fujimi-machi, Nagano-ken 399–0293, Japan
Takeshi Kijima
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

Using first principles calculations, we have investigated the electronic structure of Pb(ZrTiNb)O3 (PZTN), a system with a low leakage current and high reliability in thin films. We proposed that in PZTN, the oxygen vacancy is suppressed due to the addition of a Nb atom at the B site and that this change prevents a bandgap narrowing which would enhance the leakage current. The oxygen vacancy in the perovskite structure reduces the bandgap because it lowers the d orbital energy of the nearest-neighbor transition metal through the Madelung potential; this bandgap narrowing induces the leakage current in conventional Pb(ZrTi)O3 (PZT) systems with the Shottky type Pb-O deficit. In contrast, the PZTN systems, which also have the Pb deficit but lack the oxygen vacancy, can maintain the bandgap, and attain a low leakage current.

Type
Research Article
Copyright
Copyright © Materials Research Society 2004

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References

REFERENCES

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First-principles study of the electronic structure of Pb(ZrTiNb)O3 (PZTN) systems
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