Zhuang Quan, Jin Xilian, Lv Qianqian, Li Ying, Shao Ziji, Liu Zhao, Li Xin, Zhang Huadi, Meng Xing, Bao Kuo, Cui Tian
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun, 130012, People's Republic of China.
Phys Chem Chem Phys. 2017 Oct 4;19(38):26280-26284. doi: 10.1039/c7cp03435k.
Aiming at finding new superconducting materials, we performed systematical simulations on phase diagrams, crystal structures, and electronic properties of vanadium hydrides under high pressures. The VH, VH, VH, and VH species were found to be stable under high pressures; among these, VH had previously been investigated. Moreover, all three novel stoichiometries showed a strong ionic character as a result of the charge transfer from V to H. The electron-phonon coupling calculations revealed the potentially superconductive nature of these vanadium hydrides, with estimated superconducting critical temperature (T) values of 6.5-10.7 K for R3[combining overline]m (VH), 8.0-1.6 K for Fm3[combining overline]m (VH), and 30.6-22.2 K for P6/mmm (VH) within the pressure range from 150 GPa to 250 GPa.
为了寻找新型超导材料，我们对高压下氢化钒的相图、晶体结构和电子性质进行了系统模拟。发现VH、VH、VH和VH物种在高压下是稳定的；其中，VH此前已被研究过。此外，由于电荷从V转移到H，所有三种新型化学计量比都表现出很强的离子特性。电子-声子耦合计算揭示了这些氢化钒潜在的超导性质，在150 GPa至250 GPa的压力范围内，R3[结合上划线]m（VH）的估计超导临界温度（T）值为6.5 - 10.7 K，Fm3[结合上划线]m（VH）为8.0 - 1.6 K，P6/mmm（VH）为30.6 - 22.2 K。
