title: Structure and polarization in the high Tc ferroelectric Bi(Zn,Ti)O3-PbTiO3 solid solutions.
abstract: 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.
authors.affiliation: The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, USA.
authors.forename: Ilya
authors.initials: I
authors.lastname: Grinberg
authors.forename: Matthew R
authors.initials: MR
authors.lastname: Suchomel
authors.forename: Wojtek
authors.initials: W
authors.lastname: Dmowski
authors.forename: Sara E
authors.initials: SE
authors.lastname: Mason
authors.forename: Hui
authors.initials: H
authors.lastname: Wu
authors.forename: Peter K
authors.initials: PK
authors.lastname: Davies
authors.forename: Andrew M
authors.initials: AM
authors.lastname: Rappe