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First Principle Study on Electronic Structure of Nanocrystalline BaTiO3 Ceramics

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Abstract:

The full potential linearized augmented plane wave method within the generalized gradient approximation was used to calculate electronic structure of nanocrystalline BaTiO3 ceramics. We calculated the total and partial density of states of 50 nm BaTiO3 ceramics. The results show that the atoms distribution of nanograin BaTiO3 ceramics is different from those of coarse BaTiO3 ceramics. It is also revealed that the hybridization between Ti 3d and O 2p is very strong, which is very important to the ferroelectric stability of nanocrystalline BaTiO3 ceramics.

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Periodical:

Key Engineering Materials (Volumes 336-338)

Pages:

2510-2512

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.336-338.2510

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Online since:

April 2007

Authors:

Xiang Yun Deng, Long Tu Li, Xiao Hui Wang, Zhi Lun Gui

Keywords:

Electronic Structure, First-Principle, Nanocrystalline BaTiO3 Ceramics

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© 2007 Trans Tech Publications Ltd. All Rights Reserved

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References

[1] X.Y. Deng, X.H. Wang, H. Wen, A.G. Kang and Z.L. Gui, L.T. Li: J. Am. Ceram. Soc. Accepted (2005).

Google Scholar

[2] T.M. Shaw and S.T. Mckinstry: Annu. Rev. Mater. Sci. Vol. 30 (2000), p.263.

Google Scholar

[3] A. Rüdiger, T. Schneller, A. Roelofs, S. Tiedke, T. Schmitz and R. Waser: Appl. Phys. A. Vol. 80 (2005), p.1247.

DOI: 10.1007/s00339-004-3167-z

Google Scholar

[4] X.H. Wang, X.Y. Deng, H. Zhou, L.T. Li and I.W. Chen: submitted to J. Am. Ceram. Soc. (2005).

Google Scholar

[5] R.E. Cohen: Nature. Vol. 358 (1992), p.136.

Google Scholar

[6] W. Zhong and V. David: Phys. Rev. Lett. Vol. 74 (1995), p.2587.

Google Scholar

[7] R. Resta, M. Posternak and A. Baldersch: Phys. Rev. Lett. Vol. 70 (1993), p.1010.

Google Scholar

[8] W. Zhong, R.D. K. Smith and V. David: Phys. Rev. Lett. Vol. 72 (1994), p.3618.

Google Scholar

[9] J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Perdoson, D.J. Singh and C. Fiolhais: Phys. Rev. B. Vol. 46 (1992), p.6671.

Google Scholar

[10] Z. H. Levine and D. C. Allan: Phys. Rev. B. Vol. 43 (1991), p.4187.

Google Scholar

[11] D. J. Singh: Phys. Rev. B. Vol. 43 (1991), p.6388.

Google Scholar

[12] X.H. Wang, X.Y. Deng, W. Dmowski, Y.D. Wang, L.T. Li and I.W. Chen: submitted to Appl. Phys. Lett. (2004).

Google Scholar

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