Publication:
Local dynamics and structure of pure and Ta substituted ( K<inf>1-x</inf> Na<inf>x</inf> ) NbO<inf>3</inf> from first principles calculations

Issued Date

2010-07-28

Resource Type

Article

ISSN

1550235X
10980121

DOI

10.1103/PhysRevB.82.014114

Other identifier(s)

2-s2.0-77956540021

Rights

Mahidol University

Rights Holder(s)

SCOPUS

Bibliographic Citation

Physical Review B - Condensed Matter and Materials Physics. Vol.82, No.1 (2010)

Suggested Citation

Malliga Suewattana, David J. Singh Local dynamics and structure of pure and Ta substituted ( K<inf>1-x</inf> Na<inf>x</inf> ) NbO<inf>3</inf> from first principles calculations. Physical Review B - Condensed Matter and Materials Physics. Vol.82, No.1 (2010). doi:10.1103/PhysRevB.82.014114 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/29303

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Title

Local dynamics and structure of pure and Ta substituted ( K<inf>1-x</inf> Na<inf>x</inf> ) NbO<inf>3</inf> from first principles calculations

Author(s)

Malliga Suewattana
 David J. Singh

Other Contributor(s)

Mahidol University
 Oak Ridge National Laboratory

Abstract

The local structure and dynamics of piezoelectric K1-x Na xNbO3 perovskite solid solutions with and without partial Ta substitution at x=0.5 are investigated using first principles calculations for supercells. The results are analyzed locally using the dynamical pair distribution functions. The local structures for Ta-substituted material show smaller off-centering of Ta compared to Nb. In addition, the dynamics of the relaxed structure indicate softer Nb force constants relative to Ta even though the Nb has shorter O nearest-neighbor distances than Ta. These results are discussed in relation to experimental measurements which show a decrease in Curie temperature and an increase in dielectric constant when Ta is partially substituted into K1-x NaxNbO3. © 2010 The American Physical Society.

Keyword(s)

Materials Science
 Physics and Astronomy

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URI

https://repository.li.mahidol.ac.th/handle/20.500.14594/29303

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