Crystallographic structures of PbWO4

Sa Li, Rajeev Ahuja, Yi Wang, Börje Johansson

Research output: Contribution to journalArticle

12 Citations (Scopus)

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

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scheelite
approximation
atoms
simulation
energy

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics

Cite this

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
Li, Sa ; Ahuja, Rajeev ; Wang, Yi ; Johansson, Börje. / Crystallographic structures of PbWO4. In: High Pressure Research. 2003 ; Vol. 23, No. 3 SPEC. ISS. pp. 343-347.
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Li, S, Ahuja, R, Wang, Y & Johansson, B 2003, 'Crystallographic structures of PbWO4', High Pressure Research, vol. 23, no. 3 SPEC. ISS., pp. 343-347. https://doi.org/10.1080/0895795031000139154

Crystallographic structures of PbWO4. / Li, Sa; Ahuja, Rajeev; Wang, Yi; Johansson, Börje.

In: High Pressure Research, Vol. 23, No. 3 SPEC. ISS., 01.09.2003, p. 343-347.

Research output: Contribution to journalArticle

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