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

Weck, Philippe F.; Gordon, Margaret E.; Greathouse, Jeffery A.; Bryan, Charles R.; Meserole, Stephen P.; Rodriguez, Mark A.; Payne, Clay; Kim, Eunja

doi:10.1002/jrs.5396

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

Journal Article · Wed May 23 00:00:00 EDT 2018 · Journal of Raman Spectroscopy

DOI:https://doi.org/10.1002/jrs.5396· OSTI ID:1501633

^[1]; Gordon, Margaret E. ^[1]; Greathouse, Jeffery A. ^[1]; Bryan, Charles R. ^[1]; Meserole, Stephen P. ^[1]; Rodriguez, Mark A. ^[1]; Payne, Clay ^[1]; Kim, Eunja ^[2]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. of Nevada, Las Vegas, NV (United States)

We report that 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 (<400 cm^-1) spectrum of α-ZrW₂O₈. Lastly, a systematic comparison of DFPT-simulated infrared, Raman, and phonon density-of-state spectra with Fourier transform far-/mid-infrared and Raman data collected in this study, as well as with available inelastic neutron scattering measurements, shows the superior accuracy of the PBEsol exchange-correlation functional over standard PBE calculations for studying the spectroscopic properties of this material.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

DOE Contract Number:: AC04-94AL85000; NA0003525

OSTI ID:: 1501633

Report Number(s):: SAND-2018-0208J; 659825

Journal Information:: Journal of Raman Spectroscopy, Vol. 49, Issue 8; ISSN 0377-0486

Publisher:: Wiley

Country of Publication:: United States

Language:: English

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

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