笼状水合物
三元运算
超导电性
软化
从头算
材料科学
高压
声子
高温超导
凝聚态物理
从头算量子化学方法
结晶学
化学
热力学
水合物
物理
分子
复合材料
有机化学
计算机科学
程序设计语言
作者
Hailiang Xie,Defang Duan,Zongping Shao,Hao Song,Youchun Wang,Xuehui Xiao,Da Li,Fubo Tian,Bingbing Liu
标识
DOI:10.1088/1361-648x/ab09b4
摘要
Binary hydrogen-rich compounds with H clathrate structures can serve as high-temperature superconductors under high pressures. Here, a novel ternary clathrate structure YCaH12 with space group Pm-3m is uncovered at high pressure using ab initio methods. It is predicted that YCaH12 can be stable above 180 GPa and decomposes into YH6 and CaH6 above 257 GPa. Our calculations show that YCaH12 is a potential high-temperature superconductor with T c of 230 K at 180 GPa owing to the strong electron-phonon coupling related to the optical phonon softening of H-cages. The pre-eminent pressure-induced superconductive behavior under attainable pressure is encouraging in the ternary hydrides.
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