Theoretical {\em 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.
@article{arxiv.cond-mat/0604259,
title = {Structure and dielectric response in the high $T_c$ ferroelectric Bi(Zn,Ti)O$_3$-PbTiO$_3$ solid solutions},
author = {Ilya Grinberg and Matthew R. Suchomel and Wojtek Dmowski and Sara E. Mason and Hui Wu and Peter K. Davies and Andrew M. Rappe},
journal= {arXiv preprint arXiv:cond-mat/0604259},
year = {2015}
}