Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 33, Pages 17924-17929Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp02452d
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Funding
- China 973 Program [2011CB808200]
- Natural Science Foundation of China [11274136, 11025418, 51202084, 11104104, 91022029]
- Changjiang Scholars Program of China
- Changjiang Scholar and Innovative Research Team in University [IRT1132]
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The high-symmetry cubic cesium chloride (CsCl) structure with a space group of Pm (3) over barm (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.
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