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Issue 46, 2018
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Phase transition and superconductivity in ReS2, ReSe2 and ReTe2

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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.

Graphical abstract: Phase transition and superconductivity in ReS2, ReSe2 and ReTe2

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Publication details

The article was received on 23 Aug 2018, accepted on 06 Nov 2018 and first published on 20 Nov 2018


Article type: Paper
DOI: 10.1039/C8CP05333B
Citation: Phys. Chem. Chem. Phys., 2018,20, 29472-29479
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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, V. Kanchana, G. Liu and H. Wang, Phys. Chem. Chem. Phys., 2018, 20, 29472
    DOI: 10.1039/C8CP05333B

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