首页|H3Se in the Im3m Phase:High-Pressure Superconductor with Tc Reaching 200 K at 64 GPa Mediated by Anharmonic Phonons
H3Se in the Im3m Phase:High-Pressure Superconductor with Tc Reaching 200 K at 64 GPa Mediated by Anharmonic Phonons
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Hydrogen-based compounds have attracted significant attention in recent years due to the discovery of conven-tional superconductivity with high critical temperature under high pressure,rekindling hopes for finding room-temperature superconductors.In this study,we investigated the vibrational and superconducting properties of H3Se in the Im3m phase under pressures of 50-200 GPa.Our approach combines the stochastic self-consistent harmonic approximation and first-principles calculations to account for the quantum and anharmonic effects of ions.According to the results,these effects significantly modify the crystal structure,increasing the inner pres-sure by approximately 8 GPa compared to situations in which they are ignored.The phonon spectra suggest that when these effects are considered,the crystal stabilizes at pressures as low as approximately 61 GPa,which is significantly lower than the previously predicted value of over 100 GPa.Our calculations also highlight the critical role of quantum and anharmonic effects on the electron-phonon coupling properties.Neglecting these factors can result in a significant overestimation of the superconducting critical temperature(Tc)by approximately 4K(200 GPa)to 25 K(125 GPa).With anharmonic phonons,the Tc calculated from the Migdal-Eliashberg equations reaches 200 K(μ*=0.1,λ=4.1)as the pressure decreases to 64 GPa,indicating that the crystal is a rare high-Tc superconductor at moderate pressures.
马遥、李明奇、史文佳、王伟、侯朴赓、庞蜜
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Department of Applied Physics,School of Sciences,Xi'an University of Technology,Xi'an 710054,China
College of Science,Northeast Electric Power University,Changchun Road 169,Jilin 132012,China
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