Publication:
(Ba,K,La) ZrO3 as a possible lead-free ferroelectric: Density functional calculations

Issued Date

2008-07-07

Resource Type

Article

ISSN

1550235X
10980121

DOI

10.1103/PhysRevB.78.012103

Other identifier(s)

2-s2.0-47349106945

Rights

Mahidol University

Rights Holder(s)

SCOPUS

Bibliographic Citation

Physical Review B - Condensed Matter and Materials Physics. Vol.78, No.1 (2008)

Suggested Citation

R. Kagimura, M. Suewattana, D. J. Singh (Ba,K,La) ZrO3 as a possible lead-free ferroelectric: Density functional calculations. Physical Review B - Condensed Matter and Materials Physics. Vol.78, No.1 (2008). doi:10.1103/PhysRevB.78.012103 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/19395

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Title

(Ba,K,La) ZrO3 as a possible lead-free ferroelectric: Density functional calculations

Author(s)

R. Kagimura
 M. Suewattana
 D. J. Singh

Other Contributor(s)

Oak Ridge National Laboratory
 University of Tennessee, Knoxville
 Mahidol University

Abstract

First-principles supercell calculations are used to investigate the lattice distortions in BaZrO3 heavily codoped with K and La. We find that nonferroelectric BaZrO3 can be made ferroelectric in this way. The ferroelectricity is the result of La off-centerings and can be understood using ionic size considerations. In particular, size disorder on the perovskite A site suppresses the tendency toward octahedral tilts with substitution of the small La ion. This results in A -site driven ferroelectricity. © 2008 The American Physical Society.

Keyword(s)

Materials Science
 Physics and Astronomy

Availability

URI

https://repository.li.mahidol.ac.th/handle/20.500.14594/19395

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