Crystallographic structures of PbWO4

Sa Li; Rajeev Ahuja; Yi Wang; Börje Johansson

doi:10.1080/0895795031000139154

Crystallographic structures of PbWO₄

Sa Li, Rajeev Ahuja, Yi Wang, Börje Johansson

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

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 language	English (US)
Pages (from-to)	343-347
Number of pages	5
Journal	High Pressure Research
Volume	23
Issue number	3 SPEC. ISS.
DOIs	https://doi.org/10.1080/0895795031000139154
State	Published - Sep 2003

All Science Journal Classification (ASJC) codes

Condensed Matter Physics

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10.1080/0895795031000139154

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title = "Crystallographic structures of PbWO4",

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.",

author = "Sa Li and Rajeev Ahuja and Yi Wang and B{\"o}rje Johansson",

note = "Funding Information: We would like to acknowledge the support from ATOMICS, financed by the Swedish Foundation for Strategic Research (SSF) and also the financial support from the Swedish Research Council (VR).",

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TY - JOUR

T1 - Crystallographic structures of PbWO4

AU - Li, Sa

AU - Ahuja, Rajeev

AU - Wang, Yi

AU - Johansson, Börje

N1 - Funding Information: We would like to acknowledge the support from ATOMICS, financed by the Swedish Foundation for Strategic Research (SSF) and also the financial support from the Swedish Research Council (VR).

PY - 2003/9

Y1 - 2003/9

N2 - 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.

AB - 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.

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JO - High Pressure Research

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Crystallographic structures of PbWO₄

Abstract

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