Isostructural Phase Transition in Bismuth Oxide Chloride Induced by Redistribution of Charge under High Pressure
Isostructural Phase Transition in Bismuth Oxide Chloride Induced by Redistribution of Charge under High Pressure
复制标题
高压下电荷重新分布诱导氯化氧化铋的同构相变
DOI：
10.1021/acs.jpcc.5b07180
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发表时间：
2015-11
影响因子：
3.7
通讯作者：
Liu, Zhiguo
中科院分区：
文献类型：
--
作者：
Yu, Zhenhai;Li, Chunyu;Wang, Yi;Liu, Zhiguo
As one of important semiconductor photocatalysts, bismuth oxide chloride (BiOCl) crystallizes into a tetragonal matlockite structure with the space group of P4/nmm. In this work, the in situ high-pressure angle-dispersive X-ray diffraction experiments and the first-principle calculations were performed on BiOCl, in order to explore the crystal and electronic structure evolution processes upon compression. At 15.1 GPa, BiOCl undergoes a tetragonal to tetragonal isostructural phase transition and then completely transforms into a high-pressure tetragonal phase at 22.1 GPa, which adopts the same crystal structure as that of the low-pressure tetragonal phase. According to the ab initio calculation results, the redistribution of Bader charge between the Bi, O, Cl ions under high pressure induces the isostructural phase transition in BiOCl and causes the different electronic structures between the high-pressure and low-pressure phases. The pressure-induced crystal and electronic structure changes in BiOCl could...
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影响因子：
3.7
作者：
Uhoya, Walter;Stemshorn, Andrew;Weir, Samuel T.
通讯作者：
Weir, Samuel T.
DOI：
10.1107/s0108270186093307
发表时间：
1986-08
期刊：
Acta Crystallographica Section C-crystal Structure Communications
影响因子：
--
作者：
J. Ketterer;V. Krämer
通讯作者：
J. Ketterer;V. Krämer
影响因子：
3.2
作者：
J. Soubeyroux;S. Matar;J. Réau;P. Hagenmuller
通讯作者：
J. Soubeyroux;S. Matar;J. Réau;P. Hagenmuller
影响因子：
4.9
作者：
M. J. Pitcher;D. Parker;P. Adamson;Sebastian J. C. Herkelrath;A. Boothroyd;R. Ibberson;M. Brunelli
通讯作者：
M. J. Pitcher;D. Parker;P. Adamson;Sebastian J. C. Herkelrath;A. Boothroyd;R. Ibberson;M. Brunelli
DOI：
--
发表时间：
2001
期刊：
--
影响因子：
--
作者：
D. R.
通讯作者：
D. R.