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Title: Crystal Structure and Superconductivity of PH 3 at High Pressures

Here, we performed systematic structure search on solid PH 3 at high pressures using particle swarm optimization method. Furthermore, at 100-200 GPa, the search led to two structures consisting of P-P bonds that different from these predicted for H 2S. Phonon and electron-phonon calculations indicate both structures are dynamically stable and superconductive. Particularly, the estimated critical temperature for the monoclinic (C2/m) phase of 83 K at 200 GPa is in excellent agreement with a recent experimental report.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. Carnegie Inst. of Washington, Washington, DC (United States). Geophysical Lab.; Univ. of Saskatchewan, Saskatoon, SK (Canada). Dept. of Physics and Engineering Physics
  2. Jiangsu Normal Univ. Xuzhou (China). School of Physics and Electronic Engineering
  3. Yanshan Univ., Qinhuangdao (China). State Key Lab. of Metastable Materials Science and Technology
  4. Univ. of Saskatchewan, Saskatoon, SK (Canada). Dept. of Physics and Engineering Physics; Jilin Univ., Changchun (China). State Key Lab. of Superhard Materials
  5. Carnegie Inst. of Washington, Washington, DC (United States). Geophysical Lab.
Publication Date:
Grant/Contract Number:
NA0002006; SC0001057
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 120; Journal Issue: 6; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Research Org:
Carnegie Institution for Science, Washington, DC (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1364597