Chin. Phys. Lett.  2017, Vol. 34 Issue (8): 086102    DOI: 10.1088/0256-307X/34/8/086102
CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
Local Structure Analysis of Lead Zinc Niobate-Barium Titanate Ceramic by X-Ray Absorption Spectroscopy and Density Functional Calculation
Kanokwan Kanchiang1**, Phakkhananan Pakawanit2, Rattikorn Yimnirun3
1Program in Applied Physics, Faculty of Science, Maejo University, Chiang Mai 50290, Thailand
2Synchrotron Light Research Institute, Ratchasima 30000, Thailand
3School of Physics, Institute of Science, and NANOTEC-SUT Center of Excellence on Advanced Functional Nanomaterials, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand
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Kanokwan Kanchiang, Phakkhananan Pakawanit, Rattikorn Yimnirun 2017 Chin. Phys. Lett. 34 086102
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Abstract The local structure of an alternative Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_{3}$-based perovskite ceramic is investigated. The 0.07BaTiO$_{3}$-0.93Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_{3}$ ceramic is synthesized using a combination of Zn$_{3}$Nb$_{2}$O$_{8}$ $B$-site precursor and BaTiO$_{3}$ perovskite phase stabilizer. Then, x-ray absorption spectroscopy and density functional theory are employed to calculate the local structure configuration and formation energy of the prepared samples. Ba$^{2+}$ is found to replace Pb$^{2+}$ in $A$-site with Zn$^{2+}$ occupying $B$-site in Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_{3}$, while in the neighboring structure, Ti$^{4+}$ replaces Nb$^{5+}$ in $B$-site with Pb$^{2+}$ occupying $A$-site. With the substitution of BaTiO$_{3}$ in Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_{3}$, the bond length between Zn$^{2+}$ and Pb$^{2+}$ is longer than that of the typical perovskite phase of Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_{3}$. This indicates the key role of BaTiO$_{3}$ in decreasing the steric hindrance of Pb$^{2+}$ lone pair, and the mutual interactions between Pb$^{2+}$ lone pair and Zn$^{2+}$ and the formation energy is seen to decrease. This finding of the formation energy and local structure configuration relationship can further extend a fundamental understanding of the role of BaTiO$_{3}$ in stabilizing the perovskite phase in PbZn$_{13}$Nb$_{23}$O$_{3}$-based materials, which in turn will lead to an improved preparation technique for desired electrical properties.
Received: 23 February 2017      Published: 22 July 2017
PACS:  61.05.cj (X-ray absorption spectroscopy: EXAFS, NEXAFS, XANES, etc.)  
  61.43.Bn (Structural modeling: serial-addition models, computer simulation)  
  61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling)  
Fund: Supported by the Thailand Research Fund under Grant No TRG5880097.
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https://cpl.iphy.ac.cn/10.1088/0256-307X/34/8/086102       OR      https://cpl.iphy.ac.cn/Y2017/V34/I8/086102
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Kanokwan Kanchiang
Phakkhananan Pakawanit
Rattikorn Yimnirun
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