Local Structure of Disordered Bi0.5K0.5TiO3 Investigated by Pair Distribution Function Analysis and First-Principles Calculations
作者： Bo Jiang , Tor Grande , Sverre M. Selbach
DOI: 10.1021/ACS.CHEMMATER.7B00276
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摘要: We investigate A-site cation ordering in the ferroelectric perovskite Bi0.5K0.5TiO3 (BKT) by density functional theory (DFT) calculations and synchrotron X-ray total scattering. Using BKT as a prototypical lead-free with mixed cations, we use combination of experiments to assess energetics resulting physical properties ordering. Ten different Bi/K configurations 2 × supercell were assessed real space pair distribution functions (PDFs) DFT calculations. None these identified particularly favorable from experiment or theory. Ferroelectric polarization calculated Berry phase method for all ten yields values 50–105 μC/cm2. This is significantly larger than previously reported experimental results range 22–49 μC/cm2, indicating that does not possess long-range order. Reverse Monte Carlo (RMC) modeling scattering data 12 sup...
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bibsys.no 参考文章(56)
Manabu Hagiwara, Shinobu Fujihara, Grain-size-dependent spontaneous relaxor-to-ferroelectric phase transition in (Bi 1/2 K 1/2 )TiO 3 ceramics Applied Physics Letters. ,vol. 107, pp. 012903- ,(2015) , 10.1063/1.4926496
Hiroki Matsuo, Yuji Noguchi, Masaru Miyayama, Muneyasu Suzuki, Akira Watanabe, Shuji Sasabe, Tomoatsu Ozaki, Shigeo Mori, Shuki Torii, Takashi Kamiyama, Structural and piezoelectric properties of high-density (Bi0.5K0.5)TiO3–BiFeO3 ceramics Journal of Applied Physics. ,vol. 108, pp. 104103- ,(2010) , 10.1063/1.3506717
J. M. Kim, Y. S. Sung, J. H. Cho, T. K. Song, M. H. Kim, H. H. Chong, T. G. Park, D. Do, S. S. Kim, Piezoelectric and Dielectric Properties of Lead-Free (1-x)(Bi0.5K0.5)TiO3-xBiFeO3 Ceramics Ferroelectrics. ,vol. 404, pp. 88- 92 ,(2010) , 10.1080/00150193.2010.482448
Yuji Hiruma, Rintaro Aoyagi, Hajime Nagata, Tadashi Takenaka, Ferroelectric and Piezoelectric Properties of (Bi1/2K1/2)TiO3 Ceramics Japanese Journal of Applied Physics. ,vol. 44, pp. 5040- 5044 ,(2005) , 10.1143/JJAP.44.5040
V. A. Shuvaeva, D. Zekria, A. M. Glazer, Q. Jiang, S. M. Weber, P. Bhattacharya, P. A. Thomas, Local structure of the lead-free relaxor ferroelectric ( K x Na 1 − x ) 0.5 Bi 0.5 Ti O 3 Physical Review B. ,vol. 71, pp. 174114- ,(2005) , 10.1103/PHYSREVB.71.174114
Sverre M Selbach, Thomas Tybell, Mari-Ann Einarsrud, Tor Grande, None, High-temperature semiconducting cubic phase of BiFe 0.7 Mn 0.3 O 3 + δ Physical Review B. ,vol. 79, pp. 214113- ,(2009) , 10.1103/PHYSREVB.79.214113
Tomoatsu Ozaki, Hiroki Matsuo, Yuji Noguchi, Masaru Miyayama, Shigeo Mori, Microstructures Related to Ferroelectric Properties in (Bi0.5K0.5)TiO3–BiFeO3 Japanese Journal of Applied Physics. ,vol. 49, pp. 09MC05- ,(2010) , 10.1143/JJAP.49.09MC05
Jianfeng Yang, Yudong Hou, Chao Wang, Mankang Zhu, Hui Yan, Relaxor behavior of (K0.5Bi0.5)TiO3 ceramics derived from molten salt synthesized single-crystalline nanowires Applied Physics Letters. ,vol. 91, pp. 023118- ,(2007) , 10.1063/1.2754366
Espen Tjønneland Wefring, Florian H. Schader, Kyle G. Webber, Mari-Ann Einarsrud, Tor Grande, Electrical conductivity and ferroelastic properties of Ti-substituted solid solutions (1 − x) BiFeO3 – x Bi0.5K0.5TiO3 Journal of The European Ceramic Society. ,vol. 36, pp. 497- 506 ,(2016) , 10.1016/J.JEURCERAMSOC.2015.09.044
J. König, M. Spreitzer, B. Jančar, D. Suvorov, Z. Samardžija, A. Popovič, The thermal decomposition of K0.5Bi0.5TiO3 ceramics Journal of The European Ceramic Society. ,vol. 29, pp. 1695- 1701 ,(2009) , 10.1016/J.JEURCERAMSOC.2008.10.002