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Phase transition and superconductivity in ReS2, ReSe2 and ReTe2
J. Zhang, E. Sun, X. Feng, H. Liu, S.A.T. Redfern, , G. Liu, H. Wang
Published in Royal Society of Chemistry
2018
PMID: 30456400
Volume: 20
   
Issue: 46
Pages: 29472 - 29479
Abstract
Transition metal dichalcogenides have attracted significant attention due to both fundamental interest and their potential applications. Here, we have systematically explored the crystal structures of ReX2 (X = S, Se, and Te) over the pressure range of 0-300 GPa, employing swarm-intelligence-based structure prediction methodology. Several new structures are found to be stable at high pressures. The calculated enthalpy of formation suggested that all predicted high-pressure structures are stable against decomposition into elemental end-members. Moreover, we found that the simulated X-ray diffraction patterns of ReSe2 are in good agreement with experimental data. Pressure-induced metallization of ReX2 has been revealed from the analysis of its electronic structure. Our electron-phonon coupling calculations indicate ReSe2 and ReTe2 are superconducting phases at high pressures. This journal is © the Owner Societies.
About the journal
JournalData powered by TypesetPhysical Chemistry Chemical Physics
PublisherData powered by TypesetRoyal Society of Chemistry
ISSN14639076