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- W4288052132 abstract "The hydrogen-rich ternary compounds under high pressure which rely on the synergistic effect of crystal structure and electronic property changes have a good prospect of realizing room temperature superconductivity. Here, we study the structure and superconductivity of the ternary Y-Ca-H system under high pressure using $abphantom{rule{0.16em}{0ex}}phantom{rule{0.16em}{0ex}}initio$ calculations. We found four unprecedented ternary hydrides with clathrate hydrogen sublattice: $Ptext{ensuremath{-}}3m1text{ensuremath{-}}mathrm{Y}{mathrm{Ca}}_{2}{mathrm{H}}_{18}, Fmtext{ensuremath{-}}3mtext{ensuremath{-}}{mathrm{Y}}_{3}mathrm{Ca}{mathrm{H}}_{24}, P4/mmmtext{ensuremath{-}}mathrm{YCa}{mathrm{H}}_{20}$, and $Fmtext{ensuremath{-}}3mtext{ensuremath{-}}mathrm{Y}{mathrm{Ca}}_{3}{mathrm{H}}_{24}$ which are potential high-temperature superconductors. Strikingly, the superconducting transition temperature of ${mathrm{Y}}_{3}mathrm{Ca}{mathrm{H}}_{24}$ was calculated to be 242--258 K at 150 GPa. The strong electron-phonon coupling and the high electron density of states of hydrogen at the Fermi level play important roles in high-temperature superconductivity. Further analysis suggests that the phonon softening in the mid-frequency region induced by Fermi surface nesting effectively enhances the electron-phonon coupling. We found that the appropriate stoichiometric ratio is crucial for the discovery of new hydrides in the Y-Ca-H system, which would provide ideas for exploring ternary hydrides." @default.
- W4288052132 created "2022-07-28" @default.
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- W4288052132 date "2022-07-27" @default.
- W4288052132 modified "2023-10-14" @default.
- W4288052132 title "Pressure-induced <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>high</mml:mi><mml:mtext>−</mml:mtext><mml:msub><mml:mi>T</mml:mi><mml:mi>c</mml:mi></mml:msub></mml:mrow></mml:math> superconductivity in the ternary clathrate system Y-Ca-H" @default.
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- W4288052132 doi "https://doi.org/10.1103/physrevb.106.014521" @default.
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