Departmental Papers (MSE)

Document Type

Journal Article

Date of this Version

March 2007


Theoretical ab initio and experimental methods are used to investigate the [Bi(Zn1/2Ti1/2)O3]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.


Copyright American Physical Society. Reprinted from Physical Review Letters, Volume 98, Article 107601, 4 pages.
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Date Posted: 30 March 2007

This document has been peer reviewed.