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High-pressure Phase Transition of Cesium Chloride and Cesium Bromide

High-pressure Phase Transition of Cesium Chloride and Cesium Bromide

Shubo Wei, Chunye Zhu, Qian Li, Yuanyuan Zhou, Quan Li, Yanming Ma

Phys Chem Chem Phys. 2014 Sep 7;16(33):17924-9.

PMID: 25046824

Abstract:

The high-symmetry cubic cesium chloride (CsCl) structure with a space group of Pm3¯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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP7787691	Cesium bromide		7787-69-1	Price

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