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Structure and dielectric response in the high $T_c$ ferroelectric Bi(Zn,Ti)O$_3$-PbTiO$_3$ solid solutions

Ilya Grinberg·Matthew R. Suchomel·Wojtek Dmowski·Sara E. Mason·Hui Wu·Peter K. Davies·Andrew M. Rappe
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Abstract

Theoretical {\em ab initio} and experimental methods were used to investigate the $x$Bi(Zn,Ti)O$_3$-(1-$x$)PbTiO$_3$ (BZT-PT) solid solution. We find that hybridization between Zn 4$p$ and O 2$p$ 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$^\circ$ 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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Ilya Grinberg, Matthew R. Suchomel, Wojtek Dmowski, Sara E. Mason, Hui Wu, Peter K. Davies, Andrew M. Rappe. 2006-04-10. Structure and dielectric response in the high $T_c$ ferroelectric Bi(Zn,Ti)O$_3$-PbTiO$_3$ solid solutions. https://doi.org/10.1103/physrevlett.98.107601

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