High-pressure phase transition of cesium chloride and cesium bromide

Literature Information

Publication Date 2014-07-10
DOI 10.1039/C4CP02452D
Impact Factor 3.676
Authors

Shubo Wei, Chunye Zhu, Qian Li, Yuanyuan Zhou


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Abstract

The high-symmetry cubic cesium chloride (CsCl) structure with a space group of Pmm (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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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