CRYSTALLOGRAPHIC STRUCTURES OF PbWO4
CRYSTALLOGRAPHIC STRUCTURES OF PbWO4
复制标题
DOI：
10.1080/0895795031000139154
复制
发表时间：
2003-09
影响因子：
2
通讯作者：
Saying Li;R. Ahuja;Yi Wang;B. Johansson
中科院分区：
文献类型：
--
作者：
Saying Li;R. Ahuja;Yi Wang;B. Johansson
用维也纳从头计算软件包（VASP）在局域密度近似（LDA）下研究了PbWO_4-I（锐钛矿）、PbWO_4-II（白钨矿）和PbWO_4-III（类BaWO_4-II）的晶体结构。实验观察到PbWO 4-I和PbWO 4-II在正常条件下共存，并且据报道在600 °C下约25 kbar时发生向PbWO 4-III的转变。在我们的计算中，在环境压力下，以25 meV/atom的能量差计算出的乌藨子结构比白钨矿结构更稳定。在18 kbar下，我们计算了从锐钛矿到PbWO 4-III结构的转变，这与实验结果相当吻合。
The crystallographic structures for PbWO4-I (raspite), PbWO4-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 PbWO4-II were experimentally observed to coexist under normal conditions and a transformation to PbWO4-III transition was reported to take place around 25 kbar 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 18kbar, we calculated a transformation from the raspite to the PbWO4-III structure, which is in reasonable agreement with the experiment.