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Issue 33, 2014
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High-pressure phase transition of cesium chloride and cesium bromide

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Abstract

The high-symmetry cubic cesium chloride (CsCl) structure with a space group of Pm[3 with combining macron]m (Z = 1) is one of the prototypical AB-type compounds, which is shared with cesium halides and many binary metallic alloys. The study of high-pressure evolution of the CsCl phase is of fundamental importance in helping to understand the structural sequence and principles of crystallography. Here, we have systematically investigated the high-pressure structural transition of cesium halides up to 200 GPa using an effective CALYPSO algorithm. Strikingly, we have predicted several thermodynamically favored high-pressure phases for cesium chloride and cesium bromide (CsBr). Further electronic calculations indicate that CsCl and CsBr become metallic via band-gap closure at strong compression. The current predictions have broad implications for other AB-type compounds that likely harbor similar novel high-pressure behavior.

Graphical abstract: High-pressure phase transition of cesium chloride and cesium bromide

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Publication details

The article was received on 04 Jun 2014, accepted on 09 Jul 2014 and first published on 10 Jul 2014


Article type: Paper
DOI: 10.1039/C4CP02452D
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2014,16, 17924-17929
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    High-pressure phase transition of cesium chloride and cesium bromide

    S. Wei, C. Zhu, Q. Li, Y. Zhou, Q. Li and Y. Ma, Phys. Chem. Chem. Phys., 2014, 16, 17924
    DOI: 10.1039/C4CP02452D

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