Structure and polarization in the high Tc ferroelectric Bi(Zn,Ti)O3-PbTiO3 solid solutions
Structure and polarization in the high Tc ferroelectric Bi(Zn,Ti)O3-PbTiO3 solid solutions
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DOI：
10.1103/physrevlett.98.107601
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发表时间：
2007-03-09
影响因子：
8.6
通讯作者：
Rappe, Andrew M.
中科院分区：
文献类型：
--
作者：
Grinberg, Ilya;Suchomel, Matthew R.;Rappe, Andrew M.
采用理论从头算和实验方法研究了[Bi(Zn1/2Ti1/2)O-3](x) [PbTiO3]（1-x）固溶体。我们发现Zn 4s和4p轨道和o2p轨道之间的杂化可以形成短的共价Zn-O键，使a位和b位位移之间具有良好的耦合。这导致了异常大的极化，强四方性和铁电到准电相变温度的升高。
Theoretical ab initio and experimental methods are used to investigate the [Bi(Zn1/2Ti1/2)O-3](x) [PbTiO3](1-x) solid solution. We find that hybridization between Zn 4s and 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 unusually large polarization, strong tetragonality, and an elevated ferroelectric to paraelectric phase transition temperature.