Pressure-induced superconducting ternary hydride H3SXe： A theoretical investigation  

作　　者：Da Li Yah Liu Fu-Bo Tian Shu-Li Wei Zhao Liu De-Fang Duan Bing-Bing Liu Tian Cui 李达;刘妍;田夫波;魏书丽;刘召;段德芳;刘冰冰;崔田(State Key Lab of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China)

机构地区：State Key Lab of Superhard Materials,College of Physics,Jilin University,Changchun 130012,China

出　　处：《Frontiers of physics》2018年第5期45-53,共9页物理学前沿（英文版）

基　　金：This work was supported by the National Natural Science Foundation of China （Grant Nos. 11404134, 91745203, 51572108, 11634004, 11574109, and 11674122）, Programfor Changjiang Scholars and Innovative Research Team in Uni- versity （No. IRT 15R23）, National Fund for Fostering Talents of Basic Science （No.J1103202）, .lilin Provincial Science and Tech- nology Development Project of China （Grant Nos. 20160520016JH and 20170520116JH） and China Postdoctoral Science Foundation （Grant Nos. 2014M561279 and 2016T90246）. Parts of calcula- tions were performed in the High Performance Computing Center （HPCC） of Jilin University.

摘　　要：In general, heavy elements contribute only to the superconductivity of hydrides. However, it acoustic phonon modes, which are less important for was revealed that the heavier elements could enhance the phonon-mediated superconductivity in ternary hydrides. In the H3S-Xe system, a novel H3SXe compound was discovered by first-principle calculations. The structural phase transitions of H3SXe under high pressures were studied. The R-3m phase of H3SXe was predicted to appear at pressures above 80 GPa, which transitions to C2/m, P-3m1, and Pm-3m phases at pressures of 90, 160, and 220 GPa, respectively. It has been anticipated that the Pm-3m-H3SXe phase with a similar structural feature as that of Im-3m-H3S is a potential high-temperature superconductor with a Tc of 89 K at 240 GPa. The Tc value of H3SXe is lower than that of H3S at high pressure. The ＂H3S＂ host lattice of Pm- 3m-H3SXe is a crucial factor influencing the Tc value. The Xe atoms could accelerate the hydrogen-bond symmetrization. With the increase of the atomic number, the Tc value linearly increases in the H3S- noble-gas-element system. This indicates that the superconductivity can be modulated by changing the relative atomic mass of the noble-gas element.In general, heavy elements contribute only to the superconductivity of hydrides. However, it acoustic phonon modes, which are less important for was revealed that the heavier elements could enhance the phonon-mediated superconductivity in ternary hydrides. In the H3S-Xe system, a novel H3SXe compound was discovered by first-principle calculations. The structural phase transitions of H3SXe under high pressures were studied. The R-3m phase of H3SXe was predicted to appear at pressures above 80 GPa, which transitions to C2/m, P-3m1, and Pm-3m phases at pressures of 90, 160, and 220 GPa, respectively. It has been anticipated that the Pm-3m-H3SXe phase with a similar structural feature as that of Im-3m-H3S is a potential high-temperature superconductor with a Tc of 89 K at 240 GPa. The Tc value of H3SXe is lower than that of H3S at high pressure. The ＂H3S＂ host lattice of Pm- 3m-H3SXe is a crucial factor influencing the Tc value. The Xe atoms could accelerate the hydrogen-bond symmetrization. With the increase of the atomic number, the Tc value linearly increases in the H3S- noble-gas-element system. This indicates that the superconductivity can be modulated by changing the relative atomic mass of the noble-gas element.

关 键 词：ternary hydrides noble gas elements chemical precompression hydrogen-bondsymmetrization 

分 类 号：O613.2[理学—无机化学] TM26[理学—化学]