skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Infrared and Raman spectroscopy of α-ZrW 2O 8 : A comprehensive density functional perturbation theory and experimental study

Abstract

We report that cubic zirconium tungstate (α-ZrW 2O 8), 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-ZrW 2O 8. 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.

Authors:
ORCiD logo [1];  [1];  [1];  [1];  [1];  [1];  [1];  [2]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Univ. of Nevada, Las Vegas, NV (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1501633
Report Number(s):
SAND-2018-0208J
Journal ID: ISSN 0377-0486; 659825
DOE Contract Number:  
AC04-94AL85000; NA0003525
Resource Type:
Journal Article
Journal Name:
Journal of Raman Spectroscopy
Additional Journal Information:
Journal Volume: 49; Journal Issue: 8; Journal ID: ISSN 0377-0486
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; density functional calculations; infrared; negative thermal expansion; phonon; Raman spectroscopy

Citation Formats

Weck, Philippe F., Gordon, Margaret E., Greathouse, Jeffery A., Bryan, Charles R., Meserole, Stephen P., Rodriguez, Mark A., Payne, Clay, and Kim, Eunja. Infrared and Raman spectroscopy of α-ZrW2O8 : A comprehensive density functional perturbation theory and experimental study. United States: N. p., 2018. Web. doi:10.1002/jrs.5396.
Weck, Philippe F., Gordon, Margaret E., Greathouse, Jeffery A., Bryan, Charles R., Meserole, Stephen P., Rodriguez, Mark A., Payne, Clay, & Kim, Eunja. Infrared and Raman spectroscopy of α-ZrW2O8 : A comprehensive density functional perturbation theory and experimental study. United States. doi:10.1002/jrs.5396.
Weck, Philippe F., Gordon, Margaret E., Greathouse, Jeffery A., Bryan, Charles R., Meserole, Stephen P., Rodriguez, Mark A., Payne, Clay, and Kim, Eunja. Wed . "Infrared and Raman spectroscopy of α-ZrW2O8 : A comprehensive density functional perturbation theory and experimental study". United States. doi:10.1002/jrs.5396.
@article{osti_1501633,
title = {Infrared and Raman spectroscopy of α-ZrW2O8 : A comprehensive density functional perturbation theory and experimental study},
author = {Weck, Philippe F. and Gordon, Margaret E. and Greathouse, Jeffery A. and Bryan, Charles R. and Meserole, Stephen P. and Rodriguez, Mark A. and Payne, Clay and Kim, Eunja},
abstractNote = {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.},
doi = {10.1002/jrs.5396},
journal = {Journal of Raman Spectroscopy},
issn = {0377-0486},
number = 8,
volume = 49,
place = {United States},
year = {2018},
month = {5}
}