Crystal Structure and Superconductivity of PH3 at High Pressures

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• 作者：Hanyu Liu ; Yinwei Li ; Guoying Gao ; John S. Tse ; Ivan I. Naumov
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：February 18, 2016
• 年：2016
• 卷：120
• 期：6
• 页码：3458-3461
• 全文大小：305K
• ISSN：1932-7455

文摘

We have performed a systematic structure search on solid PH₃ at high pressures using the particle swarm optimization method. At 100–200 GPa, the search led to two structures which along with others have P–P bonds. These structures are structurally and chemically distinct from those predicted for the high-pressure superconducting H₂S phase, which has a different topology (i.e., does not contain S–S bonds). Phonon and electron–phonon coupling calculations indicate that both structures are dynamically stable and superconducting. The pressure dependence and critical temperature for the monoclinic (C2/m) phase of 83 K at 200 GPa are in excellent agreement with a recent experimental report.