The high pressure phases of HBr are explored with an ab initio crystal structure search. By taking into account the contribution of zero-point energy (ZPE), we find that the P4/nmm phase of HBr is thermodynamically stable in the pressure range from 150 to 200 GPa. The superconducting critical temperature (Tc) of P4/nmm HBr is evaluated to be around 73 K at 170 GPa, which is the highest record so far among binary halogen hydrides. Its Tc can be further raised to around 95K under 170 GPa if half of the bromine atoms in the P4/nmm HBr are substituted by the lighter chlorine atoms. Our study shows that, in addition to lower mass, higher coordination number, shorter bonds, and more highly symmetric environment for the hydrogen atoms are important factors to enhance the superconductivity in hydrides.
Super-hard and superconducting boron clathrates in the prediction of U-B compounds
State Key Laboratory of Quantum Functional Materials, School of Physical Science and Technology, ShanghaiTech University（上海科技大学物理科学与技术学院量子功能材料国家重点实验室）；School of Physics, Hangzhou Normal University（杭州师范大学物理学院）；National Laboratory of Solid State Microstructures, School of Physics and Collaborative Innovation Center of Advanced Microstructures, Nanjing University（南京大学物理学院固体微结构物理国家重点实验室先进微结构协同创新中心）；ShanghaiTech Laboratory for Topological Physics, ShanghaiTech University（上海科技大学拓扑物理实验室）；Shanghai Key Laboratory of High-resolution Electron Microscopy, ShanghaiTech University（上海科技大学高分辨电子显微镜上海市重点实验室）
The interplay between topological electronic structure and superconductivity has attracted tremendous research interests recently as they could induce topological superconductivity (TSCs) which may be used to realize topological qubits for quantum computation. Among various TSC candidates, superconducting BaSn3 (Tc ~ 4.4 K) has been predicted to be a topological Dirac semimetal (TDS) hosting two pairs of Dirac points along the G - A direction. Here, by combining the use of angle-resolved photoemission spectroscopy and ab initio calculations, we identified the predicted topological Dirac fermio…
Recently, electrides have received increasing attention due to their multifunctional properties as superconducting, catalytic, insulating, and electrode materials, with potential to offer other performance and possess novel physical states. This work uncovers that Li$_5$N as an electride possess four novel physical states simultaneously: electride state, super-coordinated state, superconducting state, and superionic state. By obtaining high-pressure phase diagrams of the Li-N system at 150-350 GPa using a crystal structure search algorithm, we find that Li$_5$N can remain stable as P6/mmm stru…
We develop a stochastic path-integral approach for predicting the superconducting transition temperatures of anharmonic solids. By defining generalized Bloch basis, we generalize the formalism of the stochastic path-integral approach, which is originally developed for liquid systems. We implement the formalism for ab initio calculations using the projector augmented-wave method, and apply the implementation to estimate the superconducting transition temperatures of metallic deuterium and hydrogen sulfide. For metallic deuterium, which is approximately harmonic, our result coincides well with t…
We study the electronic instabilities of newly predicted Ni-based high-$T_c$ superconducting material La$_2$Ni$_2$Se$_2$O$_3$ based on the random phase approximation. Our calculations on the susceptibility indicate that the collinear antiferromagnetic state in the parental compound is induced by the perfect Fermi surface nesting. Our further calculations reveal that the ground states of the doped compound are the $s_{\pm}$- and $d_{xy}$-wave superconducting states driven by the antiferromagnetic spin fluctuations enhanced by the quasi-nestings. Interestingly, the $s$- and $d$-wave pairings occ…
A three-component Ginzburg-Landau theory for a triplet pairing is developed to understand the observed multiple phases in a new superconductor UTe$_2$ under pressure. Near the critical pressure $P_{\rm cr}$=0.2GPa where all components are perfectly degenerate the three successive superconducting transitions are predicted to occur. The $p$-wave pairing symmetry realized in UTe$_2$ is characterized by non-unitarity and chirality with point nodes, thus time reversal symmetry spontaneously broken.
Candidates for new thermoelectric and superconducting materials, which have narrow band gap and flat bands near band edges, were searched by the high-throughput first-principles calculation from an inorganic materials database. The synthesized SnBi$_2$Se$_4$ among the target compounds showed a narrow band gap of 354 meV, and a thermal conductivity of 1 W/Km at ambient pressure. The sample SnBi$_2$Se$_4$ showed a metal-insulator transition at 11.1 GPa, as predicted by a theoretical estimation. Furthermore, the two pressure-induced superconducting transitions were discovered at under 20.2 GPa an…
Fermi surface effect on spontaneous breaking of time-reversal symmetry in unconventional superconducting films
我们提出了一种有助于稳定具有破缺时间反转对称性的超导态的机制，该机制被预测在d波超导膜中实现[A。B. Vorontsov，Phys. Rev. Lett. 102，177001（2009）]。在此超导相，时间反演对称性破缺伴随着沿膜表面的平移对称性的自发破缺。我们研究如何正常超导相边界的厚度-温度相图中的薄膜被修改取决于费米面形状。特别地，当费米面满足嵌套条件时，发现非均匀超导相基本上延伸到相图中的较小厚度区域。我们证明了这种费米表面效应使用正方形晶格紧束缚模型。
We report the synthesis and characterization of phase pure Ta3Sb, a material predicted to be topological with eightfold degenerate fermionic states [Science 353, aaf5037 (2016)] and to exhibit a large spin Hall effect [Sci. Adv. 5, eaav8575 (2019]. We observe superconductivity in Ta3Sb with Tc~ 0.67 K in both electrical resistivity \r{ho}(T) and specific heat C(T) measurements. Field dependent measurements yield the superconducting phase diagram with an upper critical field of Hc2(0) ~ 0.95 T, corresponding to a superconducting coherence length of ξ ~18.6 nm. The gap ratio deduced from specifi…
Fulde, Ferrell, Larkin, and Ovchinnikov (FFLO) predicted inhomogeneous superconducting and superfluid ground states, spontaneously breaking translation symmetries. In this Letter, we demonstrate that the transition from the FFLO to the normal state as a function of temperature or increased Fermi surface splitting is not a direct one. Instead the system has an additional phase transition to a different state where pair-density-wave superconductivity (or superfluidity) exists only on the boundaries of the system, while the bulk of the system is normal. The surface pair-density-wave state is very…
Double-stage continuous-discontinuous superconducting phase transition in the Pauli paramagnetic limit of a 3D superconductor: the URu$%_{2}$Si$_{2}$ case
在重费米子化合物URu $_{2}$ Si $% _{2}$的混合超导（SC）态中观察到的de-Haas van-Alphen振荡的急剧抑制证实了在3D顺磁限制的超导体中由波动模糊的窄的双级SC相变的理论预测。二阶过渡到非均匀（FFLO）状态，然后通过一阶过渡到均匀的SC状态，通过使用非微扰的方法获得的预测的情况下，也被发现是一致的，最近的热导率测量上进行的这种材料。
Recently thermally created pure spin currents were predicted for Zeeman-split superconductor/normal metal heterostructures. Here it is shown that this "thermospin" current can lead to an accumulation of a pure spin imbalance in a system. The thermally induced spin imbalance can reach the value of Zeeman splitting of the superconducting DOS and strongly influences superconductivity in the heterostructure. Depending on the temperature difference between the superconductor and the normal reservoir it can enhance the critical temperature of the superconductor or additionally suppress the zero-temp…
We analyze the dynamics of the order parameter in superconducting open nanotubes under a strong transport current in an external homogeneous magnetic field using the time-dependent Ginzburg-Landau equation. Near the critical transport current, the dissipation processes are driven by vortex and phase slip dynamics. The transition between the vortex and phase-slip regimes is found to depend on the external magnetic field only weakly if the magnetic field and/or the transport current are switched on gradually. In the case of an abrupt switch-on of the magnetic field or transport current, the syst…
A quantum phase transition (QPT) between distinct ground states of matter is a wide-spread phenomenon in nature, yet there are only a few experimentally accessible systems where the microscopic mechanism of the transition can be tested and understood. These cases are unique and form the experimentally established foundation for our understanding of quantum critical phenomena. Here we report the discovery that a magnetic-field-driven QPT in superconducting nanowires - a prototypical 1d-system - can be fully explained by the critical theory of pair-breaking transitions characterized by a correla…
Electrons confined to two dimensions display an unexpected diversity of behaviors as they are cooled to absolute zero. Noninteracting electrons are predicted to eventually "localize" into an insulating ground state, and it has long been supposed that electron correlations stabilize only one other phase: superconductivity. However, many two-dimensional (2D) superconducting materials have shown surprising evidence for metallic behavior, where the electrical resistivity saturates in the zero-temperature limit, the nature of this unexpected metallic state remains under intense scrutiny. We report …
All solid phases of bismuth under pressure, but one, have been experimentally found to superconduct. From Bi-I to Bi-V, avoiding Bi-IV, they become superconductors and perhaps Bi-IV may also become superconductive. To investigate the influence of the electronic properties N(E) and the vibrational properties F(ω) on their superconductivity we have ab initio calculated them for the corresponding experimental crystalline structures, and using a BCS approach have been able to determine their critical temperatures Tc obtaining results close to experiment: For Bi-I (The Wyckoff Phase) we predicted a…
