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Title: Decomposition Products of Phosphine Under Pressure: PH 2 Stable and Superconducting?

Evolutionary algorithms (EA) coupled with Density Functional Theory (DFT) calculations have been used to predict the most stable hydrides of phosphorous (PH n, n = 1 - 6) at 100, 150 and 200 GPa. At these pressures phosphine is unstable with respect to decomposition into the elemental phases, as well as PH 2 and H 2. Three metallic PH 2 phases were found to be dynamically stable and superconducting between 100-200 GPa. One of these contains five formula units in the primitive cell and has C2=m symmetry (5FU-C2=m). It is comprised of 1D periodic PH 3-PH-PH 2-PH-PH 3 oligomers. Two structurally related phases consisting of phosphorous atoms that are octahedrally coordinated by four phosphorous atoms in the equatorial positions and two hydrogen atoms in the axial positions (I4=mmm and 2FU-C 2=m) were the most stable phases between 160-200 GPa. Their superconducting critical temperatures (Tc) were computed as being 70 and 76 K, respectively, via the Allen-Dynes modified McMillan formula and using a value of 0.1 for the Coulomb pseudopotential, . Our results suggest that the superconductivity recently observed by Drozdov, Eremets and Troyan when phosphine was subject to pressures of 207 GPa in a diamond anvil cell may result frommore » these, and other, decomposition products of phosphine.« less
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [1] ;  [1]
  1. State Univ. of New York (SUNY), Buffalo, NY (United States)
Publication Date:
Grant/Contract Number:
NA0002006
Type:
Published Article
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Volume: 138; Journal Issue: 6; Journal ID: ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Research Org:
Carnegie Inst. of Washington, Argonne, IL (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1411501
Alternate Identifier(s):
OSTI ID: 1338334