Premium
Infrared and Raman spectroscopy of α‐ZrW 2 O 8 : A comprehensive density functional perturbation theory and experimental study
Author(s) -
Weck Philippe F.,
Gordon Margaret E.,
Greathouse Jeffery A.,
Bryan Charles R.,
Meserole Stephen P.,
Rodriguez Mark A.,
Payne Clay,
Kim Eunja
Publication year - 2018
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.5396
Subject(s) - raman spectroscopy , infrared , density functional theory , fourier transform , perturbation theory (quantum mechanics) , tungstate , infrared spectroscopy , phonon , fourier transform infrared spectroscopy , materials science , chemistry , analytical chemistry (journal) , physics , optics , condensed matter physics , computational chemistry , inorganic chemistry , quantum mechanics , organic chemistry , chromatography
Cubic zirconium tungstate (α‐ZrW 2 O 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 2 O 8 . 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.