Structure and polarization in the high Tc ferroelectric Bi(Zn,Ti)O3-PbTiO3 solid solutions

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

doi:10.1103/PhysRevLett.98.107601

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Structure and polarization in the high Tc ferroelectric Bi(Zn,Ti)O3-PbTiO3 solid solutions

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Structure and polarization in the high Tc ferroelectric Bi(Zn,Ti)O3-PbTiO3 solid solutions

Ilya Grinberg, Matthew R Suchomel, Wojtek Dmowski, Sara E Mason, Hui Wu, Peter K Davies and Andrew M Rappe

Physical review letters, Vol.98(10), pp.107601-107601

03/09/2007

DOI: 10.1103/PhysRevLett.98.107601

PMID: 17358566

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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.

Details

Title: Subtitle: Structure and polarization in the high Tc ferroelectric Bi(Zn,Ti)O3-PbTiO3 solid solutions
Creators: Ilya Grinberg - The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, USA
Matthew R Suchomel
Wojtek Dmowski
Sara E Mason
Hui Wu
Peter K Davies
Andrew M Rappe
Resource Type: Journal article
Publication Details: Physical review letters, Vol.98(10), pp.107601-107601
DOI: 10.1103/PhysRevLett.98.107601
PMID: 17358566
NLM abbreviation: Phys Rev Lett
ISSN: 0031-9007
eISSN: 1079-7114
Language: English
Date published: 03/09/2007
Academic Unit: Chemistry
Record Identifier: 9984216687602771

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