Infrared and Raman spectroscopy of α‐ZrW2O8: A comprehensive density functional perturbation theory and experimental study

Infrared and Raman spectroscopy of α‐ZrW2O8: A comprehensive density functional perturbation theory and experimental study

Cubic zirconium tungstate (α‐ZrW2O8), a well‐known negative thermal expansion material, has been investigated within the framework of density functional perturbation theory (DFPT), combined with experimental characterization to assess and validate computational results. Using combined Fourier transf...

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Veröffentlicht in:Journal of Raman spectroscopy 2018-08, Vol.49 (8), p.1373-1384
Hauptverfasser: Weck, Philippe F., Gordon, Margaret E., Greathouse, Jeffery A., Bryan, Charles R., Meserole, Stephen P., Rodriguez, Mark A., Payne, Clay, Kim, Eunja
Format: Artikel
Sprache:eng
Schlagworte:
Computer applications
Computer simulation
Density
density functional calculations
Fourier transforms
Inelastic scattering
infrared
Infrared radiation
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
MATERIALS SCIENCE
Mathematical analysis
negative thermal expansion
Neutron scattering
Neutrons
Perturbation theory
phonon
Raman spectroscopy
Spectrum analysis
Thermal expansion
Zirconium
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Zusammenfassung:Cubic zirconium tungstate (α‐ZrW2O8), a well‐known negative thermal expansion material, has been investigated within the framework of density functional perturbation theory (DFPT), combined with experimental characterization to assess and validate computational results. Using combined Fourier transform infrared measurements and DFPT calculations, new and extensive assignments were made for the far‐infrared (
ISSN:0377-0486
1097-4555
DOI:10.1002/jrs.5396