Pressure-stabilized superconductive yttrium hydrides

被引：326

作者：

Li, Yinwei ^{[1
,2
,3
]}

Hao, Jian ^{[1
]}

Liu, Hanyu ^{[3
]}

Tse, John S. ^{[3
]}

Wang, Yanchao ^{[2
]}

Ma, Yanming ^{[2
]}

机构：

[1] Jiangsu Normal Univ, Sch Phys & Elect Engn, Xuzhou 221116, Peoples R China

[2] Jilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China

[3] Univ Saskatchewan, Dept Phys & Engn Phys, Saskatoon, SK S7N 5E2, Canada

来源：

SCIENTIFIC REPORTS | 2015年 / 5卷

基金：

中国国家自然科学基金;

关键词：

CRYSTAL-STRUCTURES; POLYHYDRIDES; HYDROGEN; LITHIUM;

D O I：

10.1038/srep09948

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The search for high-temperature superconductors has been focused on compounds containing a large fraction of hydrogen, such as SiH4(H-2)(2), CaH6 and KH6. Through a systematic investigation of yttrium hydrides at different hydrogen contents using an structure prediction method based on the particle swarm optimization algorithm, we have predicted two new yttrium hydrides (YH4 and YH6), which are stable above 110 GPa. Three types of hydrogen species with increased H contents were found, monatomic H in YH3, monatomic H+molecular "H-2" in YH4 and hexagonal "H-6" unit in YH6. Interestingly, H atoms in YH6 form sodalite-like cage sublattice with centered Y atom. Electron-phonon calculations revealed the superconductive potential of YH4 and YH6 with estimated transition temperatures (T-c) of 84-95 K and 251-264 K at 120 GPa, respectively. These values are higher than the predicted maximal T-c of 40 K in YH3.

引用

页数：8

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