论文标题
（la，th）h $ _ {10} $：潜在的高 - $ t_ {c} $超导体在200 GPA以下的热力学稳定性稳定
(La,Th)H$_{10}$: the potential high-$T_{c}$ superconductors stabilized thermodynamically below 200 GPa
论文作者
论文摘要
最近的高压实验发现（la，y）h $ _ {10} $，（la，ce）h $ _ {9} $，（la，ce）h $ _ {10} $，（y，ce）h $ _ $ _ {9} $ {9} $，以及（la，nd）h $ _ $ _ can can can comearties高温超导体的候选者。在这项工作中，我们从理论上证明了乙酰基 - 金属th（Th）和稀土金属灯笼（LA）与氢的结合也可以形成一些三元氢化物，并具有笼子样结构，在200 GPA处保持稳定。使用进化算法与第一原理计算相结合，我们预测了la $ _ {x} $ _ {x} $ th $ _ {y} $ h $ _ {z {z {z {z} $的压力相关的三元相图（la，th）H $ _ {n} $为简单起见]。我们的计算表明，富含氢的阶段，例如（la，th）h $ _ {9} $（仅包括$ p \ bar {6} m2 $ -lathh $ _ {18} $）和（la，th）h $ _ {10} $ $ r \ bar {3} m $ -lathh $ _ {20} $，以及$ i4/mmm $ -lath $ _ {3} $ h $ _ {40} $，带有H $ _ {29} $和H $ _ {32} $ {32} $ cages cages ca cages ca cage shotomyalnymancy shortodynalymancy稳定了200 gpa gpa。但是，当压力高于150 GPA时，相位分解只能发生（la，th）h $ _ {9} $。 More importantly, the electron-phonon coupling (EPC) calculations show that the (La,Th)H$_{10}$ series could the potential superconductors, of which $I4/mmm$-La$_{3}$ThH$_{40}$ at 200 GPa exhibits the large EPC constant $λ$ = 2.46 with a highest transition temperature （$ t_ \ mathrm {c} $）的210K。由于以前几乎没有关于由actinide金属组成的三元氢化物的研究，因此目前的工作将极大地刺激这种类型的三元氢化物的进一步发现，并为他们的高压实验研究提供了有用的指导。
The recent high-pressure experimental discovery of superconductivity in (La,Y)H$_{10}$, (La,Ce)H$_{9}$, (La,Ce)H$_{10}$, (Y,Ce)H$_{9}$, and (La,Nd)H$_{10}$ shows that the ternary rare-earth clathrate hydride can be promising candidate for high-temperature superconductor. In this work, we theoretically demonstrate that the combination of actinide-metal thorium (Th) and rare-earth-metal lanthanum (La) with hydrogen can also form some ternary hydrides with cage-like structures to be stable at 200 GPa. Using the evolutionary algorithms combined with the first-principles calculations, we have predicted the pressure-dependent ternary phase diagram of La$_{x}$Th$_{y}$H$_{z}$, particularly including the case of (La$_{1-x}$Th$_{x}$)H$_{n}$ [or designated as (La,Th)H$_{n}$ for simplicity]. Our calculations show that the hydrogen-rich phases such as (La,Th)H$_{9}$ (only including $P\bar{6}m2$-LaThH$_{18}$) and (La,Th)H$_{10}$ (including $I4/mmm$-La$_{3}$ThH$_{40}$, $R\bar{3}m$-LaThH$_{20}$, and $I4/mmm$-LaTh$_{3}$H$_{40}$) with H$_{29}$ and H$_{32}$ cages can be thermodynamically stable below 200 GPa. However, the phase decomposition can happen to only (La,Th)H$_{9}$ when the pressure is above 150 GPa. More importantly, the electron-phonon coupling (EPC) calculations show that the (La,Th)H$_{10}$ series could the potential superconductors, of which $I4/mmm$-La$_{3}$ThH$_{40}$ at 200 GPa exhibits the large EPC constant $λ$ = 2.46 with a highest transition temperature ($T_\mathrm{c}$) of 210 K. Since there are few previous studies on ternary hydrides composed of actinide metals, the present work would greatly stimulate the further discovery of this type of ternary hydrides and provide useful guidance for the high-pressure experimental studies on them.
