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新型氢化锡(Sn(n)H(m))在压力下的超导性

Superconductivity of novel tin hydrides (Sn(n)H(m)) under pressure.

作者信息

Mahdi Davari Esfahani M, Wang Zhenhai, Oganov Artem R, Dong Huafeng, Zhu Qiang, Wang Shengnan, Rakitin Maksim S, Zhou Xiang-Feng

机构信息

Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York, Stony Brook, NY 11794-2100, USA.

Peter Grunberg Research Center, Nanjing University of Posts and Telecommunications, Nanjing, Jiangsu 210003, China.

出版信息

Sci Rep. 2016 Mar 11;6:22873. doi: 10.1038/srep22873.

Abstract

With the motivation of discovering high-temperature superconductors, evolutionary algorithm USPEX is employed to search for all stable compounds in the Sn-H system. In addition to the traditional SnH4, new hydrides SnH8, SnH12 and SnH14 are found to be thermodynamically stable at high pressure. Dynamical stability and superconductivity of tin hydrides are systematically investigated. I4m2-SnH8, C2/m-SnH12 and C2/m-SnH14 exhibit higher superconducting transition temperatures of 81, 93 and 97 K compared to the traditional compound SnH4 with Tc of 52 K at 200 GPa. An interesting bent H3-group in I4m2-SnH8 and novel linear H in C2/m-SnH12 are observed. All the new tin hydrides remain metallic over their predicted range of stability. The intermediate-frequency wagging and bending vibrations have more contribution to electron-phonon coupling parameter than high-frequency stretching vibrations of H2 and H3.

摘要

受发现高温超导体的驱动,采用进化算法USPEX在Sn-H体系中搜索所有稳定化合物。除了传统的SnH4之外,还发现新的氢化物SnH8、SnH12和SnH14在高压下具有热力学稳定性。对氢化锡的动力学稳定性和超导性进行了系统研究。与在200 GPa下Tc为52 K的传统化合物SnH4相比,I4m2-SnH8、C2/m-SnH12和C2/m-SnH14表现出更高的超导转变温度,分别为81 K、93 K和97 K。在I4m2-SnH8中观察到有趣的弯曲H3基团,在C2/m-SnH12中观察到新颖的线性H。所有新的氢化锡在其预测的稳定性范围内均保持金属性。中频摇摆和弯曲振动对电子-声子耦合参数的贡献比H2和H3的高频拉伸振动更大。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b2a5/4786816/b4f5276a437d/srep22873-f1.jpg

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