Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity

By D. Duan, Yunxian Liu, F. Tian, Da Li, Xiaoli Huang, Zhonglong Zhao, Hongyu Yu, Bingbing Liu, Wenjing Tian, T. Cui. Scientific Reports, 2014

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The high pressure structures, metallization and superconductivity of recently synthesized H2-containing compounds (H2S)2H2 are elucidated by ab initio calculations. The ordered crystal structure with P1 symmetry is determined, supported by the good agreement between theoretical and experimental X-ray diffraction data, equation of states and Raman spectra. The Cccm structure is favorable with partial hydrogen bond symmetrization above 37 GPa. Upon further compression, H2 molecules disappear and two intriguing metallic structures with R3m and Im-3m symmetries are reconstructive above 111 and 180 GPa, respectively. The predicted metallization pressure is 111 GPa, which is approximately one-third of the currently suggested metallization pressure of bulk molecular hydrogen. Application of the Allen-Dynes-modified McMillan equation for the Im-3m structure yields high Tc values of 191 K to 204 K at 200 GPa, which is among the highest values reported for H2-rich van der Waals compounds and MH3 type hydride thus far.

Subfields: Atomic and Molecular Physics, and Optics, Geophysics, Inorganic Chemistry

View Paper: https://www.semanticscholar.org/paper/f9825a40ab710f6378d4be94997dc1f189d583ac

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Citations in the corpus

A perspective on conventional high-temperature superconductors at high pressure: Methods and materials (2019, methodology): “ experiments clearly identify one or more low-pressure phases. For these, many structural models have been proposed theoretically, based on thermodynamic stability consideration and estimation of T c [161, 452, 173]. In particular, a modulated structure model with long periods of alternating slab-li”
Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressure (2017, methodology): “A subsequent experiment (23) suggested that the superconducting phase is cubic SH3, in agreement with a theoretical study that gave Tc = 204 K within the harmonic approximation (24).”
Evidence for Superconductivity above 260 K in Lanthanum Superhydride at Megabar Pressures. (2018, background): “predicted that hydrogen sulfide would transform on further compression to a superconductor with a Tc up to the 200 K range [5,6].”
Conventional superconductivity at 190 K at high pressures (2014, result): “The superconductive high pressure phases of H3S found in the theoretical study of the (H2S)2H2 system [11] have Tcs of ∼ 160 K and 190 K − in agreement with our experimental values (Figures 1,2).”
Structure and superconductivity of hydrides at high pressures (2017, background): “extensive explored the high-pressure structures and superconductivity of H3S through ab initio calculations [17].”