Understanding A and B-site engineered lead-free Ba(1−x)CaxZryTi(1−y)O3 piezoceramics: a perspective from DFT
作者： S Premkumar , S Radhakrishnan , VL Mathe
DOI: 10.1039/D0TC05724J
关键词:
摘要: Density functional theory (DFT) was used to investigate the structure and polarization of lead-free piezoelectric, Ba(1−x)CaxZryTi(1−y)O3, perovskite solid solutions, namely BaTiO3 (BT), Ba(Zr0.125Ti0.875)O3 (BZT), (Ba0.875Ca0.125)TiO3 (BCT) Ba0.875Ca0.125(Zr0.125Ti0.875)O3 (BCZT). Here, we focus on understanding effect simultaneous substitution Ca Zr in BT lattice structural behaviour. During calculations a supercell allowed relax with individually as well simultaneously obtain new atomic positions vectors. The density states calculated for all compositions ions O 2p Ti 3d hybridization studied along their band gap. Berry phase were performed understand behaviour, phonon dispersion also stability BCZT compositions. investigated by DFT synthesised oxide route analysed using X-ray diffraction. Structural properties obtained analysis Rietveld refinement BCZT; experimentally ferroelectric behaviour compared. Further dielectric piezoelectric studied.
rsc.org
scilit.net参考文章(72)
Ilya Grinberg, Andrew M. Rappe, Local structure and macroscopic properties inPbMg1∕3Nb2∕3O3−PbTiO3andPbZn1∕3Nb2∕3O3−PbTiO3solid solutions Physical Review B. ,vol. 70, ,(2004) , 10.1103/PHYSREVB.70.220101
Yongqiang Tan, Jialiang Zhang, Yanqing Wu, Chunlei Wang, Vladimir Koval, Baogui Shi, Haitao Ye, Ruth McKinnon, Giuseppe Viola, Haixue Yan, Unfolding grain size effects in barium titanate ferroelectric ceramics Scientific Reports. ,vol. 5, pp. 9953- 9953 ,(2015) , 10.1038/SREP09953
S. Miao, J. Pokorny, U. M. Pasha, O. P. Thakur, D. C. Sinclair, I. M. Reaney, Polar order and diffuse scatter in Ba(Ti1−xZrx)O3 ceramics Journal of Applied Physics. ,vol. 106, pp. 114111- ,(2009) , 10.1063/1.3253735
Huaxiang Fu, Ronald E. Cohen, Polarization rotation mechanism for ultrahigh electromechanical response in single-crystal piezoelectrics Nature. ,vol. 403, pp. 281- 283 ,(2000) , 10.1038/35002022
Andrew M. Rappe, Ilya Grinberg, Local structure and macroscopic properties in Pb Mg 1 ∕ 3 Nb 2 ∕ 3 O 3 − Pb Ti O 3 and Pb Zn 1 ∕ 3 Nb 2 ∕ 3 O 3 − Pb Ti O 3 solid solutions Physical Review B. ,vol. 70, pp. 220101- ,(2004) , 10.1103/PHYSREVB.70.220101
Bingcheng Luo, Xiaohui Wang, Enke Tian, Guowu Li, Longtu Li, Electronic structure, optical and dielectric properties of BaTiO3/CaTiO3/SrTiO3 ferroelectric superlattices from first-principles calculations Journal of Materials Chemistry C. ,vol. 3, pp. 8625- 8633 ,(2015) , 10.1039/C5TC01622C
X.G. Tang, X.X. Wang, K.H. Wong, H.L.W. Chan, Effects of texture on the dielectric properties of Ba(Zr0.2Ti0.8)O3 thin films prepared by pulsed laser deposition Applied Physics A. ,vol. 81, pp. 1253- 1256 ,(2005) , 10.1007/S00339-004-2980-8
P. Bharathi, K. B. R. Varma, Grain and the concomitant ferroelectric domain size dependent physical properties of Ba0.85Ca0.15Zr0.1Ti0.9O3 ceramics fabricated using powders derived from oxalate precursor route Journal of Applied Physics. ,vol. 116, pp. 164107- ,(2014) , 10.1063/1.4900494
Desheng Fu, Mitsuru Itoh, Shin-ya Koshihara, Taichi Kosugi, Shinji Tsuneyuki, Anomalous phase diagram of ferroelectric (Ba,Ca)TiO3 single crystals with giant electromechanical response. Physical Review Letters. ,vol. 100, pp. 227601- ,(2008) , 10.1103/PHYSREVLETT.100.227601
J. J. Wang, F. Y. Meng, X. Q. Ma, M. X. Xu, L. Q. Chen, Lattice, elastic, polarization, and electrostrictive properties of BaTiO3 from first-principles Journal of Applied Physics. ,vol. 108, pp. 034107- ,(2010) , 10.1063/1.3462441