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X-ray spectroscopic and first principles investigation of lead tungstate under pressure



Eric L. Shirley, Eric J. Cockayne, Joseph Woicik, James M. Ablett


High-energy-resolution fluorescence-detected (HERFD) near-edge x-ray absorption fine structure measurements performed at the Pb and W L3 absorption edges has been used to study the pressure dependence of the local atomic structure of PbWO4 from 0 GPa to 22 GPa. Comparison of measured spectra with density-functional theory (DFT) structural calculations and simulations based on solution of the Bethe-Salpeter equation establish an unambiguous PbWO4-I to PbWO4-III phase transition around 7 GPa. No evidence of either the Raspite or Fergusonite or structures is found. The reduction of core hole-lifetime broadening by HERFD affords this unique experimental determination of crystal field splitting and its sensitivity to the oxygen cage geometry surrounding the Pb and W atoms, affording this definitive identification of the high-pressure phase for PbWO4.
Physical Review B


diamond anvil cell, raspite, scheelite, fergusonite, PbWO4, x-ray absorption, x-ray fluorescence


Shirley, E. , Cockayne, E. , Woicik, J. and Ablett, J. (2021), X-ray spectroscopic and first principles investigation of lead tungstate under pressure, Physical Review B, [online],, (Accessed June 16, 2024)


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Created August 26, 2021, Updated October 14, 2021