Prediction of pressure-induced superconductivity in the ternary systems (–6)

LT Shi, JG Si, R Turnbull, A Liang, PF Liu, BT Wang - Physical Review B, 2024 - APS
Physical Review B, 2024APS
Hydrogen-rich ternary compounds are promising candidates for realizing room-temperature
superconductivity due to the synergistic effects of crystal structure and electronic properties
under high-pressure conditions. Here, the high-pressure structures, electronic properties,
and superconductivity of the ternary YScH 2 n (n= 3–6) system are investigated by using the
prediction method of particle swarm optimization structure combined with first-principles
calculations. We find four stable structures, each with different hydrogen sublattices: Pm 3¯ …
Hydrogen-rich ternary compounds are promising candidates for realizing room-temperature superconductivity due to the synergistic effects of crystal structure and electronic properties under high-pressure conditions. Here, the high-pressure structures, electronic properties, and superconductivity of the ternary (–6) system are investigated by using the prediction method of particle swarm optimization structure combined with first-principles calculations. We find four stable structures, each with different hydrogen sublattices: /mmm-, Cmmm-, and . All these structures are predicted to be high-temperature superconductors. The electron local function (ELF) results indicate a lack of interaction between hydrogen atoms in , while the weak H-H covalent interactions are observed in the other stoichiometric ratios. Strikingly, maintains dynamic stability down to ambient pressure and keeps a high superconducting critical temperature () of 66 K. At 140 GPa, the pressure-stabilized and structures exhibit high of 110 and 116 K, respectively. Upon further increasing the content of hydrogen, the lowest dynamically stable pressure of is increased to 200 GPa, and the calculated is up to 179 K. In all structures, (stabled from 1 atm to 47 GPa), /mmm- and Cmmm- (stabled from 140 to 250 GPa), (stabled from 200 to 286 GPa), strong electron-phonon coupling (EPC) and large electronic density of states of hydrogen at the Fermi level play important roles in their high-temperature superconductivity. It is discussed that phonon softening in the midfrequency region induced mainly by Fermi surface nesting effectively enhances the EPC. In this paper, we potentially discover high-temperature superconducting hydrides that can be stable at atmospheric pressure, taking an important step toward understanding the superconductivity and structural stability of ternary hydrides.
American Physical Society
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