期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 120, 期 6, 页码 3458-3461出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.5b12009
关键词
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资金
- EFree, an Energy Frontier Research Center - DOE,Office of Science, Basic Energy Sciences [DE-SC-0001057]
- NNSA [DE-NA 0002006]
- University of Saskatchewan research computing group
- National Natural Science Foundation of China [11204111, 11404148]
- Natural Science Foundation of Jiangsu province [BK20130223]
- PAPD of Jiangsu Higher Education Institutions
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.
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