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Dynamics of the Perovskite-Based High-Temperature Proton-Conducting Oxides: Theory and Experiment

Published online by Cambridge University Press:  10 February 2011

C. Karmonik
Affiliation:
NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899–0001, USA
T. Yildirim
Affiliation:
NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899–0001, USA University of Maryland, College Park, Maryland, 20742, USA
T. J. Udovic
Affiliation:
NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899–0001, USA
J. J. Rush
Affiliation:
NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899–0001, USA
R. Hempelmann
Affiliation:
Physikalische Chemie, Universität Saarbrücken, Germany
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Abstract

The dynamics of the doped perovskite-based high-temperature protonie conductors (HTPC) were studied by means of neutron vibrational spectroscopy (NVS) and first-principles pseudopotential supercell calculations. Vibrational spectra from hydrogen-charged samples with different rare-earth dopants revealed three well-defined vibrational bands in the energy ranges 20–60, 60–90, and 100–140 meV. The two lowest-energy bands were insensitive to the dopants. First-principles phonon calculations indicate that they are mainly associated with oxygen modes. In contrast, the high-energy band was very sensitive to the dopant, and in this case, calculations indicate that it is associated with OH bending modes.

Type
Research Article
Copyright
Copyright © Materials Research Society 1998

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References

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