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

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

10 November 2014 | Defang Duan, Yunxian Liu, Fubo Tian, Da Li, Xiaoli Huang, Zhonglong Zhao, Hongyu Yu, Bingbing Liu, Wenjing Tian & Tian Cui
This study reports the pressure-induced metallization and high-temperature superconductivity of the compound (H2S)2H2. Ab initio calculations reveal that the compound has a P1 symmetry structure, which is supported by agreement between theoretical and experimental X-ray diffraction data, equation of states, and Raman spectra. At pressures above 37 GPa, the Cccm structure becomes favorable with partial hydrogen bond symmetrization. Further compression leads to the formation of two metallic structures with R3m and Im-3m symmetries at 111 GPa 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. Using the Allen-Dynes-modified McMillan equation, the Im-3m structure is predicted to have 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 hydrides. The compound is a potential energy storage material and high-temperature superconductor. The study also explores the electronic band structure and projected density of states for the compound, revealing that the R3m and Im-3m structures are good metals with large DOS at the Fermi level. The phonon dispersion curves and projected phonon DOS for the R3m and Im-3m structures indicate their dynamical stability. The calculated Tc values for the R3m and Im-3m structures are 155 K to 166 K and 191 K to 204 K, respectively. The study highlights the potential of (H2S)2H2 as a high-temperature superconductor and provides insights into the high-pressure behavior of metallic hydrogen and hydrogen-rich hydrides. The results suggest that the compound could be a promising candidate for future high-pressure experiments on structural and conductivity measurements.This study reports the pressure-induced metallization and high-temperature superconductivity of the compound (H2S)2H2. Ab initio calculations reveal that the compound has a P1 symmetry structure, which is supported by agreement between theoretical and experimental X-ray diffraction data, equation of states, and Raman spectra. At pressures above 37 GPa, the Cccm structure becomes favorable with partial hydrogen bond symmetrization. Further compression leads to the formation of two metallic structures with R3m and Im-3m symmetries at 111 GPa 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. Using the Allen-Dynes-modified McMillan equation, the Im-3m structure is predicted to have 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 hydrides. The compound is a potential energy storage material and high-temperature superconductor. The study also explores the electronic band structure and projected density of states for the compound, revealing that the R3m and Im-3m structures are good metals with large DOS at the Fermi level. The phonon dispersion curves and projected phonon DOS for the R3m and Im-3m structures indicate their dynamical stability. The calculated Tc values for the R3m and Im-3m structures are 155 K to 166 K and 191 K to 204 K, respectively. The study highlights the potential of (H2S)2H2 as a high-temperature superconductor and provides insights into the high-pressure behavior of metallic hydrogen and hydrogen-rich hydrides. The results suggest that the compound could be a promising candidate for future high-pressure experiments on structural and conductivity measurements.
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Understanding Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity