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WIREs Comput Mol Sci
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Hydrogen‐rich superconductors at high pressures

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The hydrogen‐rich superconductors stabilized at high‐pressure conditions have been the subject of topic interests. There is an essential hope that hydrogen‐rich superconductors are promising candidates of room‐temperature superconductors. Recent advances in first‐principles crystal structure prediction techniques have opened up the possibility of reliable prediction of superconductive structures, and subsequent superconductivity calculations based on phonon‐mediated superconducting mechanism revealed a general appearance of high temperature superconductivity in pressurized hydrides. Theory‐orientated experiments at high pressure discovered a number of hydrogen‐rich superconductors, among which sulfur hydrides exhibit a remarkably high superconducting critical temperature reaching 203 K. In this review, we discuss the emerging research activities towards hydrogen‐rich superconductors at high pressures and outlook the future direction in the field.

The crystal structure of (a) the Pm‐3n phase of YH3, (b) the Im‐3m phase of H3S, (c) the R‐3m phase of H3S, (d) the P63/mmm phase of TeH4, (e) the Cmmm phase of RbH3, (f) the Cc phase of H5Cl, (g) the Im‐3m phase of CaH6, and (h) the I4/mmm phase of CaH4. Hydrogen and the heavier element are shown by the small and large balls, respectively.
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(a) The crystal structure and electron localization function (ELF) of the Im‐3m phase of H3S. (b) Calculated Eliashberg phonon spectral function α2F(ω) and electron–phonon integral λ(ω) (top panel) and the PHDOS (lower panel) of Im‐3m‐H3S at 200 GPa. (c) The crystal structure of the Pm‐3n phase of GaH3. (d) Calculated Eliashberg phonon spectral function α2F(ω)/ω and electron–phonon integral λ(ω) (top panel) and the PHDOS (lower panel) of Pm‐3n‐GaH3 at 160 GPa.
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(a) Calculated PHDOS (top panel) and the Eliashberg phonon spectral function α2F(ω)/ω, electron–phonon integral λ(ω) (lower panel) of SiH4(H2)2 at 250 GPa. (b) Top panel is the collected estimated Tc values of SiH4(H2)2, GeH4(H2)2, and AlH3H2 at 250 GPa, and the lower panel describes the contributions of the low‐frequency vibrations from heavy atoms (green bars), the intermediate‐frequency intermolecular vibrations (blue bars), and the high‐frequency phonons from the H2 vibrons (yellow bars) to the total λ.
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(a) Calculated PHDOS (top panel) and the Eliashberg phonon spectral function α2F(ω)/ω, electron–phonon integral λ(ω) (lower panel) of AsH8 at 350 GPa. (b) Top panel is the collected estimated Tc values of H4I, PoH4, LiH6, PbH8, AsH8, and MgH12 at selected pressures, and the lower panel describes the contributions of the low‐frequency vibrations from metal atoms (green bars), the intermediate‐frequency intermolecular vibrations (blue bars), and the high‐frequency phonons from the H2 vibrons (yellow bars) to the total λ.
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(a) The crystal structure and electron localization function of the Im‐3m phase of CaH6. (b) Phonon dispersion curves of Im‐3mCaH6 (left panel). Olive circles indicate the phonon line width with a radius proportional to the strength. Calculated Eliashberg phonon spectral function α2F(ω) and electron–phonon integral λ(ω) (right panel). Band structures of (c) CaH6 and (d) Ca0H6 (Im‐3m‐CaH6 with Ca removed), respectively.
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