Crystal Structures and Electronic Properties of Cesium Xenides at High Pressures

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• 作者：Shoutao Zhang ; Haixin Bi ; Shubo Wei ; Jianyun Wang ; Quan Li ; Yanming Ma
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：November 5, 2015
• 年：2015
• 卷：119
• 期：44
• 页码：24996-25002
• 全文大小：598K
• ISSN：1932-7455

文摘

The discovery of chemical reactivity of the noble-gas Xe at high pressure has reignited great interest in Xe-containing compounds. Here, we have extensively explored the Cs鈥揦e system at high pressure using the effective CALYPSO algorithm in combination with first-principles calculations. Strikingly, our results show that the stoichiometries of CsXe₄, CsXe₃, CsXe₂, CsXe, Cs₂Xe, Cs₃Xe, and Cs₄Xe have stability regimes on the phase diagram. A sequence of stable Cs鈥揦e compounds identified all exhibit metallic behaviors with several bands crossing the Fermi level. Our findings put forward further understanding of the crystal structures and electronic properties of Cs鈥揦e compounds at high pressures.