Structure and dielectric response in the high Tc ferroelectric Bi(Zn,Ti)O3-PbTiO3 solid solutions
Ilya Grinberg, Matthew R. Suchomel, Wojtek Dmowski, Sara E. Mason, Hui Wu, Peter K. Davies, Andrew M. Rappe
Abstract
Theoretical ab initio and experimental methods were used to investigate the xBi(Zn,Ti)O3-(1-x)PbTiO3 (BZT-PT) solid solution. We find that hybridization between Zn 4p and O 2p orbitals allows the formation of short, covalent Zn-O bonds, enabling favorable coupling between A-site and B-site displacements. This leads to large polarization, strong tetragonality and an elevated ferroelectric to paraelectric phase transition temperature. nhomogeneities in local structure near the 90 domain boundaries can be deduced from the asymetric peak broadening in the neutron and x-ray diffraction spectra. These extrinsic effects make the ferroelectric to paraelectric phase transition diffuse in BZT-PT solid solutions.
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