Crystallographic structures of PbWO4

Sa Li, Rajeev Ahuja, Yi Wang, Börje Johansson

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Abstract

The crystallographic structures for PbWO4-I (raspite), PbWO 4-II (scheelite) and PbWO4-III (BaWO4-II like) have been studied using the Vienna ab initio simulation package (VASP) code within the local density approximation (LDA). PbWO4-I and PbWO 4-II were experimentally observed to coexist under normal conditions and a transformation to PbWO4-III transition was reported to take place around 25kbar at 600°C. In our calculation, the raspite structure was computed to be more stable to the scheelite structure at ambient pressure with an energy difference of 25 meV/atom. At 18 kbar, we calculated a transformation from the raspite to the PbWO4-III structure, which is in reasonable agreement with the experiment.

Original languageEnglish (US)
Pages (from-to)343-347
Number of pages5
JournalHigh Pressure Research
Volume23
Issue number3 SPEC. ISS.
DOIs
StatePublished - Sep 1 2003

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics

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    Li, S., Ahuja, R., Wang, Y., & Johansson, B. (2003). Crystallographic structures of PbWO4. High Pressure Research, 23(3 SPEC. ISS.), 343-347. https://doi.org/10.1080/0895795031000139154