Electronic Structure Calculations of Ba(Mg_1/3Nb_2/3)O₃ and its Dielectric Properties Analysis

Abstract:

The electronic structure of Ba(Mg1/3Nb2/3)O3 as a typical example of Ba(B¢1/3B¢¢2/3)O3 complex perovskites was investigated using the quantum chemical SCF- Xa-SW method. The calculations indicated that ionic bond strength plays the most important role in the structure stability of Ba(Mg1/3Nb2/3)O3 and BaTiO3. It was found that the bonding strength between oxygen and cations of B-site in Ba(Mg1/3Nb2/3)O3 is greater than that in BaTiO3, and the unbalance force in Ba(Mg1/3Nb2/3)O3 leads to the tendency of B-site ion arranging orderly. The more stable ordered structure of BMN phase can contribute to their better dielectric properties. The calculated results agree with the experimental observations, so it is helpful to designing and synthesizing the microwave dielectric ceramic with high Q-factor.

• Periodical: Key Engineering Materials (Volumes 280-283)
• Pages: 39-42
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.280-283.39
• Online since: February 2007
• Authors: Fang Lian, Li Hua Xu, Zhi Fu, Ning Chen
• Keywords: Complex Perovskite, Dielectric Property, Electronic Structure

References

[1] S. Kawashima, M. Nishida and I. Ueda: J. Am. Ceram. Soc. Vol. 66 (1983), p.421.

[2] D.A. Sagala and S. Nambu: J. Am. Ceram. Soc. Vol. 75 (1992), p.2573.

[3] Baukens, M. Ghodsi and P. H. Duvigneaud: proceedings of third Euro-Ceramic Conference Vol. 2, (Castallon de la plana, Spain 1993).

[4] T. Takahashi, E.J. Wu and G. ceder: J. Mater. Res. Vol. 15 (2000), pp. (2061).

[5] N. Wakiya, K. Shinozaki and N. Mizutani: J. Am. Ceram. Soc. Vol. 80 (1997), p.3217.

[6] F. Willaime: Mater. Sci. Technol. Vol. 17 (2001), p.766.

[7] S. Liu, R. Hu and C. Wang: J. Appl. Phys. Vol. 75 (1993), p.3204.

[8] Y. Luo and Y. Li: Science in Chinese Vol. 28 (1998), p.20.

[9] N. Chen, Q. Lin, W. Ye, Y. Li and S. Y. Liu: Chinese Science Bulletin, Vol. 41 (1996), p.300.

[10] F. Li, N. Chen, L. Li and Y. Li: J. Uni. Sci. Technol. Beijing Vol. 7 (2000), p.45.

[11] C. Zhao: Solid quantum chemistry-the theory base on chemistry of material (Higher education publishing house, Beijing 1997).

[12] Y. Pan, J. Li and J. Zhu: Theory and its application on Xα method, (Science publishing house, Beijing 1987).

[13] K. Fukai, K. Hidaka and M. Aoki: Ceramic International Vol. 16 (1990), p.285.

[14] F. Lian, L.H. Xu, F.M. Wang, and W.C. Li: J. Mater. Sci. Lett. Vol. 21(2002), p.673.

[15] F. Lian, L.H. Xu, F.X. Li, and H.L. Zhao: J. Uni. Sci. Technol. Beijing Vol. 11 (2004), p.48.

[16] N. Wakiya, K. Shinozaki and N. Mizutani: J. Am. Ceram. Soc. Vol. 80 (1997), p.3217.

[17] C. E. Bambrger, T. J. Haverlock and S.S. Shoup: J. Alloys Compounds, Vol. 204 (1996), p.4.

[18] O. Renoult and J.P. Boilot: J. Am. Ceram. Soc. Vol. 75 (1992), p.3337.

[19] T. Takahashi: Jpn. J. Appl. Phys., Vol. 39 (2000), p.5637.

[20] F. Lian: Investigation of sol-gel synthesis process and dielectric properties of B-site substituted BaTiO3 ceramics (Master Dissertation, University of Science and Technology Beijing 2001).

[21] S. Nomura: Ferroelectrics, Vol. 49 (1983), p.61.