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| 1 | Structure and superconductivity of hydrides at high pressures显示文摘Hydrogen atoms can provide high phonon frequencies and strong electron–phonon coupling in hydrogen-rich materials,which are believed to be potential high-temperature superconductors at lower pressure than metallic hydrogen.Especially,recently both of theoretical and experimental reports on sulfur hydrides under pressure exhibiting superconductivity at temperatures as high as 200 K have further stimulated an intense search for room-temperature superconductors in hydrides.his review focuses on crystal structures,stabilities,pressure-induced transformations,metallization,and superconductivity of hydrogen-rich materials at high pressures. | Defang Duan Yunxian Liu Yanbin Ma Ziji Shao Bingbing Liu Tian Cui | 2017 | National Science Review2017，4，1： | 3 |
| 2 | High-temperature superconductivity in sulfur hydride evidenced by alternating-current magnetic susceptibility显示文摘The search for high-temperature superconductivity is one of the research frontiers in physics. In the sulfur hydride system, an extremely high T_c(~200 K) has been recently developed at pressure. However, the Meissner effect measurement above megabar pressures is still a great challenge. Here, we report the superconductivity identification of sulfur hydride at pressure, employing an in situ alternating-current magnetic susceptibility technique. We determine the superconducting phase diagram, finding that superconductivity suddenly appears at 117 GPa and Tcreaches 183 K at 149 GPa before decreasing monotonically with increasing pressure. By means of theoretical calculations, we elucidate the variation of T_c in the low-pressure region in terms of the changing stoichiometry of sulfur hydride and the further decrease in Tcowing to a drop in the electron–phonon interaction parameter λ. This work provides a new insight into clarifying superconducting phenomena and anchoring the superconducting phase diagram in the hydrides. | Xiaoli Huang Xin Wang Defang Duan Bertil Sundqvist Xin Li Yanping Huang Hongyu Yu Fangfei Li Qiang Zhou Bingbing Liu Tian Cui | 2019 | National Science Review2019，6，4： | 2 |
| 3 | Ternary superconducting cophosphorus hydrides stabilized via lithium显示文摘Inspired by the diverse properties of sulfur hydrides and phosphorus hydrides,we combine first-principles calculations with structure prediction to search for stable structures of Li−P−H ternary compounds at high pressures with the aim of finding novel superconductors.It is found that phosphorus hydrides can be stabilized under pressure via additional doped lithium. | Ziji Shao Defang Duan Yanbin Ma Hongyu Yu Hao Song Hui Xie Da Li Fubo Tian Bingbing Liu Tian Cui | 2019 | npj Computational Materials2019，，1： | 1 |
| 4 | Room-Temperature Superconductivity in Yb/Lu Substituted Clathrate Hexahydrides under Moderate Pressure显示文摘Room temperature superconductivity is a dream that mankind has been chasing for a century.In recent years,the synthesis of H3S,LaH10,and C-S-H compounds under high pressures has gradually made that dream become a reality.But the extreme high pressure required for stabilization of hydrogen-based superconductors limit their applications.So,the next challenge is to achieve room-temperature superconductivity at significantly low pressures,even ambient pressure.In this work,we design a series of high temperature superconductors that can be stable at moderate pressures by incorporating heavy rare earth elements Yb/Lu into sodalite-like clathrate hexahydrides.In particular,the critical temperatures(T_(c))of Y_(3)LuH_(24),YLuH_(12),and YLu_(3)H_(24)can reach 283 K at 120 GPa,275 K at 140 GPa,and 288 K at 110 GPa,respectively.Their critical temperatures are close to or have reached room temperature,and minimum stable pressures are significantly lower than that of reported room temperature superconductors.Our work provides an effective method for the rational design of low-pressure stabilized hydrogen-based superconductors with room-temperature superconductivity simultaneously and will stimulate further experimental exploration. | Mingyang Du Hao Song Zihan Zhang Defang Duan Tian Cui | 2022 | Research2022，，4： | 1 |
| 5 | Cubic H_(3)S stabilized by halogens:High-temperature superconductors at mild pressure显示文摘Superconductivity in compressed sulfur hydride(H_(3)S)at above 200 K has attracted great interest in the study of hydrogen-based superconductors.However,the pressure required to stabilize H_(3)S is 150 GPa,posing significant challenges for experiments.Therefore,it is essential to find a strategy to reduce this pressure.In this study,by introducing halogen atoms into the H-S system,we discovered that hydrogen-based superconductors of H_(6)SX(X=Cl and Br)can be dynamically stable at mild pressures(5 GPa for H_(6)SCl and H_(6)SBr),as confirmed by first-principles calculations.Through the analysis of the bond properties,we revealed that introducing halogen elements would strengthen the H–S covalent bonds to reduce the dynamically stable pressure of H_(3)S.Our study provides a scheme to reduce the superconducting pressure of hydrogen-based superconductors. | Zihao Huo Defang Duan Qiwen Jiang Zihan Zhang Tian Cui | 2023 | Science China(Physics,Mechanics & Astronomy)2023，66，11： | 0 |
| 6 | A fresh class of superconducting and hard pentaborides显示文摘On the basis of the current theoretical understanding of boron-based hard superconductors under ambient conditions,numerous studies have been conducted with the aim of developing superconducting materials with favorable mechanical properties using boron-rich compounds.In this paper,first-principles calculations reveal the existence of an unprecedented family of tetragonal pentaborides MB_(5)(M=Na,K,Rb,Ca,Sr,Ba,Sc,and Y),comprising B_(20)cages and centered metal atoms acting as stabilizers and electron donors to the boron sublattice.These compounds exhibit both superconductivity and high hardness,with the maximum superconducting transition temperature T_(c)of 18.6 K being achieved in RbB5 and the peak Vickers hardness Hv of 35.1 GPa being achieved in KB_(5)at 1 atm.The combination of these properties is particularly evident in KB_(5),RbB5,and BaB5,with Tc values of∼14.7,18.6,and 16.3 K and H_(v)values of∼35.1,32.4,and 33.8 GPa,respectively.The results presented here reveal that pentaborides can provide a framework for exploring and designing novel superconducting materials with favorable hardness at achievable pressures and even under ambient conditions. | Hui Xie Hong Wang Fang Qin Wei Han Suxin Wang Youchun Wang Fubo Tian Defang Duan | 2023 | Matter and Radiation at Extremes2023，8，5： | 0 |
| 7 | New Cage-Like Cerium Trihydride Stabilized at Ambient Conditions显示文摘Metal hydrides,generally formed by high pressure combined with high-temperature conditions,have attracted substantial interest due to their promising high-energy density and high-temperature superconductivity.Although the synthesis and properties of these hydrides have been extensively studied,an important challenge is the lack of an efficient method to retain high-pressure phases.Herein,we have successfully quenched a high-pressure phase to ambient conditions with the precise control of different compression pathways.A newβ-CeH_(3) phase(space group Pm3n)isostructural toβ-UH_(3) phase was synthesized by the reaction of Ce and H2 above 33.0 GPa in a laser-heated diamond anvil cell.Theβ-CeH_(3)phase has a cage-like framework structure that can be retained at ambient conditions.The electrical resistance as a function of temperature determines its metallic properties,but no superconductivity is observed in the current temperature range.Thermodynamic and dynamic calculations further prove the stability ofβ-CeH_(3) at ambient pressure.This work demonstrates that different synthesized paths will drive the formation of different products. | Xin Li Xiaoli Huang Wuhao Chen Di Zhou Hui Xie Quan Zhuang Defang Duan Tian Cui | 2022 | CCS Chemistry2022，4，3： | 0 |
| 8 | High T_(c) superconductivity in layered hydrides XH_(15) (X = Ca, Sr, Y, La) under high pressures显示文摘The theoretical predictions and experimental synthesis of H_(3)S and LaH_(10) superconductors with record high superconducting transition temperatures(T_(c))have promoted the hydrogen-based superconducors to be a research hotspot in the field of solid-state physics.Here,we predict an unprecedented layered structure CaH15,with high T_(c) of 189 K at 200 GPa using ab initio calculations.As concerns the novel structure,one layer is made of a hydrogen nonagon,the other layer consists of a Ca atom and six H_(2) molecular units surrounding the Ca atom.This layered structure was also found in SrH_(15),YH_(15),and LaH_(15) at high pressures,each materials exhibit high T_(c) especially YH_(15) can reach above 200 K at 220 GPa.It represents the second class of layered superhydrides with high value of Tc after pentagraphene like HfH10. | Yue Chen Zhengtao Liu Ziyue Lin Qiwen Jiang Mingyang Du Zihan Zhang Hao Song Hui Xie Tian Cui Defang Duan | 2022 | Frontiers of physics2022，17，6： | 0 |
| 9 | First-principles study on the conventional superconductivity of N-doped fcc-LuH_(3)显示文摘Recently,room-temperature superconductivity has been reported in a nitrogen-doped lutetium hydride at near-ambient pressure[Dasenbrock-Gammon et al.,Nature 615,244(2023)].The superconducting properties might arise from Fm3m-LuH_(3)−δNε.Here,we systematically study the phase diagram of Lu–N–H at 1 GPa using first-principles calculations,and we do not find any thermodynamically stable ternary compounds.In addition,we calculate the dynamic stability and superconducting properties of N-doped Fm3m-LuH_(3) using the virtual crystal approximation(VCA)and the supercell method.The R3m-Lu_(2)H_(5)N predicted using the supercell method could be dynamically stable at 50 GPa,with a T_(c) of 27 K.According to the VCA method,the highest T_(c) is 22 K,obtained with 1%N-doping at 30 GPa.Moreover,the doping of nitrogen atoms into Fm3m-LuH_(3) slightly enhances T_(c),but raises the dynamically stable pressure.Our theoretical results show that the T_(c) values of N-doped LuH_(3) estimated using the Allen–Dynes-modified McMillan equation are much lower than room temperature. | Zihao Huo Defang Duan Tiancheng Ma Zihan Zhang Qiwen Jiang Decheng An Hao Song Fubo Tian Tian Cui | 2023 | Matter and Radiation at Extremes2023，8，3： | 0 |
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