Dynamics of the perovskite-based high-temperature proton-conducting oxides: Theory and experiment

Christof Karmonik; T. Yildirim; T. J. Udovic; J. J. Rush; R. Hempelmann

Dynamics of the perovskite-based high-temperature proton-conducting oxides: Theory and experiment

Christof Karmonik, T. Yildirim, T. J. Udovic, J. J. Rush, R. Hempelmann

Research output: Contribution to journal › Conference article › peer-review

Abstract

The dynamics of the doped perovskite-based high-temperature protonic 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.

Original language	English (US)
Pages (from-to)	199-204
Number of pages	6
Journal	Materials Research Society Symposium - Proceedings
Volume	496
State	Published - Jan 1 1998
Event	Proceedings of the 1998 MRS Fall Symposium - Boston, MA, USA Duration: Dec 1 1997 → Dec 5 1997

ASJC Scopus subject areas

General Materials Science
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

Cite this

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title = "Dynamics of the perovskite-based high-temperature proton-conducting oxides: Theory and experiment",

abstract = "The dynamics of the doped perovskite-based high-temperature protonic 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.",

author = "Christof Karmonik and T. Yildirim and Udovic, \{T. J.\} and Rush, \{J. J.\} and R. Hempelmann",

year = "1998",

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language = "English (US)",

volume = "496",

pages = "199--204",

journal = "Materials Research Society Symposium - Proceedings",

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publisher = "Materials Research Society",

note = "Proceedings of the 1998 MRS Fall Symposium ; Conference date: 01-12-1997 Through 05-12-1997",

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TY - JOUR

T1 - Dynamics of the perovskite-based high-temperature proton-conducting oxides

T2 - Proceedings of the 1998 MRS Fall Symposium

AU - Karmonik, Christof

AU - Yildirim, T.

AU - Udovic, T. J.

AU - Rush, J. J.

AU - Hempelmann, R.

PY - 1998/1/1

Y1 - 1998/1/1

N2 - The dynamics of the doped perovskite-based high-temperature protonic 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.

AB - The dynamics of the doped perovskite-based high-temperature protonic 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.

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M3 - Conference article

AN - SCOPUS:0031639323

SN - 0272-9172

VL - 496

SP - 199

EP - 204

JO - Materials Research Society Symposium - Proceedings

JF - Materials Research Society Symposium - Proceedings

Y2 - 1 December 1997 through 5 December 1997

ER -

Dynamics of the perovskite-based high-temperature proton-conducting oxides: Theory and experiment

Abstract

ASJC Scopus subject areas

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