State Key Laboratory of Superhard Materials & Innovation Center for Computational Physics Method and Software, College of Physics, Jilin University, Changchun 130012, China.
Phys Chem Chem Phys. 2018 Nov 28;20(46):29472-29479. doi: 10.1039/c8cp05333b.
Transition metal dichalcogenides have attracted significant attention due to both fundamental interest and their potential applications. Here, we have systematically explored the crystal structures of ReX2 (X = S, Se, and Te) over the pressure range of 0-300 GPa, employing swarm-intelligence-based structure prediction methodology. Several new structures are found to be stable at high pressures. The calculated enthalpy of formation suggested that all predicted high-pressure structures are stable against decomposition into elemental end-members. Moreover, we found that the simulated X-ray diffraction patterns of ReSe2 are in good agreement with experimental data. Pressure-induced metallization of ReX2 has been revealed from the analysis of its electronic structure. Our electron-phonon coupling calculations indicate ReSe2 and ReTe2 are superconducting phases at high pressures.
过渡金属二卤化物因其基础研究的兴趣和潜在应用而受到广泛关注。在这里，我们采用基于群体智能的结构预测方法，在 0-300 GPa 的压力范围内系统地研究了 ReX2（X = S、Se 和 Te）的晶体结构。研究发现，在高压下存在几种新的稳定结构。计算得到的生成焓表明，所有预测的高压结构在分解为元素端基时都是稳定的。此外，我们发现模拟的 ReSe2 的 X 射线衍射图谱与实验数据吻合良好。通过对其电子结构的分析，揭示了 ReX2 的压力诱导金属化。我们的电子-声子耦合计算表明，ReSe2 和 ReTe2 在高压下是超导相。
