arXiv subjects

Bangshuai Zhu

Publications and source records attributed to Bangshuai Zhu.

9 recordsLinked to original sources

arXiv2026

Pressure-induced concurrent amorphization and superconductivity in topological material NbNiTe5

We have systematically studied the structural and electronic properties of a topological material NbNiTe5 under high pressure. The evolution of the normal state resistance shows a non-monotonic trend from 0.7 GPa to 5.1 GPa, in accordance with the second-order transition along the inter-layer direction observed in X-ray diffraction and Raman spectra. At around 10 GPa, the sample starts amorphization, which is concurrent with the emergence of superconductivity. Upon further compression, the structural disorder enhances and the superconducting transition becomes clearer, suggesting that the superconductivity is modulated by the degree of disorder in NbNiTe5 under high pressure. Within 45.7 GPa, the superconducting transition temperature (Tc) slowly rises from 0.6 K at 9.5 GPa to 1.4 K at 45.7 GPa. Our findings extend the family of transition metal chalcogenide superconductors and shed new light on understanding superconductivity in disordered systems.

cond-mat.supr-con↗

arXiv2026

Superconducting ternary compounds Li-X-B (X=Mo, W) within the mild pressure range: First-principles predictions

Among the superconducting hydrides under high pressure, a number of studies concentrate on the ternary compounds to explore unique superconductors, which are capable of reducing the stable pressure and maintain superconductivity. In this work, to verify our proposed strategy of ternary composition lines (TCLs) to explore ternary compounds, we combined the first-principles calculations and crystal structure predictions to study the ternary compounds Li-X-B (X=Mo, W) under high pressure. After calculations along five and four TCLs in Li-W-B and Li-Mo-B, respectively, five Li-W-B compounds and four Li-Mo-B compounds were predicted. The compositions of LiWB4, Li4MoB2 and LiMo2B2 could be thermodynamically stable under high pressure, and Li2WB6 is around 0.02 eV/atom above the convex hull at 0 GPa, which has potential for synthesizing. Both of the predicted Li2WB6 P6/mmm and Li2WB4 R-3m are superconducting and their Tc are around 11 K, which are similar to the Tc of WB2 P6/mmm around 100 GPa. An anomalous increase of Tc was found in Li4MoB2 C2/m upon compression. We carried out full ternary search (FTS) to evaluate the validity of the TCLs strategy in Li-W-B system at 0 GPa. Our results are helpful for understanding the phase diagram of Li-X-B (X=Mo, W) under high pressure and the introducing of Li atoms provide candidate structures to reduce the measured stable pressure from ~100 GPa in WB2 P6/mmm to 0 GPa. Meanwhile, we preliminary validate the strategy of TCLs in structure predictions and we expect to improve this strategy in the future, shedding light on the studies of ternary compounds.

cond-mat.supr-con↗

arXiv2025

Super-hard and superconducting boron clathrates in the prediction of U-B compounds

The binary metal borides provide a promising platform for searching unique materials with superconductivity and super-hardness under high pressure, owing to the distinctive bonding characters of boron. In this work, combined the first-principles calculations and crystal structure predictions, we predicted 4 exotic stoichiometries and 8 unique U-B compounds under high pressure. The predicted compounds have layered or caged structure units and 4 of them host high hardness under ambient pressure. By removal of the U atoms, we predicted three meta-stable boron clathrates at ambient pressure. Remarkably, the Vickers hardness of the predicted C2/m-B6 is estimated to be 49-53 GPa, and the C2/m-B12 is superconducting with the Tc value of 16.12 K. Our calculations enrich the phase diagram of binary metal borides and boron allotropes, providing insights for the future theoretical and experimental studies on unique materials.

cond-mat.supr-con↗

arXiv2025

Pressure-induced superconductivity in LaP2 with graphenelike phosphorus layer

Materials with graphene-like layers attract tremendous attention due to their electronic structures and superconducting properties. In this study, we synthesized LaP2 polycrystalline and observed a superconducting transition around 30 GPa. The critical temperature Tc increases monotonically with pressure, which is nearing saturation and reaches 7.8 K at 78 GPa. The synchrotron X-ray diffraction experiments confirm the superconducting transition originates from a structure transition to the P6/mmm phase under high pressure, suggesting the observation of graphene-like phosphorus layers in transition metal phosphides. By first-principles calculations, we provide more evidence for the stability of the graphene-like phosphorus layers in LaP2. Our findings are helpful for the understanding of the LaP2 phase diagram under high pressure, and could shed light on the research of unique structures in transition metal phosphides under high pressure.

cond-mat.supr-con↗

arXiv2024

Novel Superconducting Ternary Hydrides under High Pressure

The abundant chemical compositions in ternary hydrides bring much more possibility to explore high temperature superconductors under lower pressure. Here we constructed 115 ternary hydrides on the basis of the elements substitution using 16 metal elements within 5 reported prototype structures. We conducted a three-step approach to screen and study these candidate structures in the aspects of dynamical stability, formation energy and relative enthalpy, respectively. Based on this approach, we found three meta-stable compounds with hydrogen clathrate cages in the space group of P-3m1, including Y2CdH18, Y2InH18 and Ca2SnH18. All of the structures are superconductive under high pressure with Tc above 110 K, which is larger than the superconductive temperature of liquid nitrogen. Our study enriches the database of novel ternary hydrides under high pressure, and provides insight for future theoretical and experimental researches.

cond-mat.supr-con↗

arXiv2023

Enhancement of superconducting transition temperature and exotic stoichiometries in Lu-S system under high pressure

Binary metal sulfides are potential material family for exploring high Tc superconductors under high pressure. In this work, we study the crystal structures, electronic structures and superconducting properties of the Lu-S system in the pressure range from 0 GPa to 200 GPa, combining crystal structure predictions with ab-initio calculations. We predict 14 new structures, encompassing 7 unidentified stoichiometries. Within the S-rich structures, the formation of S atom cages is beneficial for superconductivity, with the superconducting transition temperature 25.86 K and 25.30 K for LuS6-C2/m at 70 GPa and LuS6-R-3m at 90 GPa, respectively. With the Lu/(Lu+S) ratio increases, the Lu-d electrons participate more in the electronic properties at the Fermi energy, resulting in the coexistence of superconductivity and topological non-triviality of LuS2-Cmca, as well as the superconductivity of predicted Lu-rich compounds. Our calculation is helpful for understanding the exotic properties in transition metal sulfides system under high pressure, providing possibility in designing novel superconductors for future experimental and theoretical works.

cond-mat.supr-con↗

arXiv2023

Pressure-induced structure phase transitions and superconductivity in dual topological insulator BiTe

The (Bi2)m(Bi2Te3)n homologous series possess natural multilayer heterostructure with intriguing physical properties at ambient pressure. Herein, we report the pressure-dependent evolution of the structure and electrical transport of the dual topological insulator BiTe, a member of the (Bi2)m(Bi2Te3)n series. With applied pressure, BiTe exhibits several different crystal structures and distinct superconducting states, which is remarkably similar to other members of the (Bi2)m(Bi2Te3)n series. Our results provide a systematic phase diagram for the pressure-induced superconductivity in BiTe, contributing to the highly interesting physics in this (Bi2)m(Bi2Te3)n series.

cond-mat.supr-con↗

arXiv2023

Pressure-induced Superconductivity in Tellurium Single Crystal

Tellurium (Te) is one of the p-orbital chalcogens, which shows attractive physical properties at ambient pressure. Here, we systematically investigate both structural and electronic evolution of Te single crystal under high pressure up to 40 GPa. The pressure dependence of the experimental Raman spectrum reveals the occurrence of multiple phase transitions, which is consistent with highpressure synchrotron X-ray diffraction (XRD) measurements. The appearance of superconductivity in high-pressure phase of Te is accompanied by structural phase transitions. The high-pressure phases of Te reveal a nonmonotonic evolution of superconducting temperature Tc with notably different upper critical fields. The theoretical calculations demonstrate that the pressure dependence of the density of states(DOS) agrees well with the variation of Tc. Our results provide a systematic phase diagram for the pressure-induced superconductivity of Te.

cond-mat.supr-con↗

arXiv2023

Superconducting Ternary Hydridies in Ca-U-H under High Pressure

The research on hydrogen-rich ternary compounds attract tremendous attention for it paves new route to room-temperature superconductivity at lower pressures. Here, we study the crystal structures, electronic structures, and superconducting properties of the ternary Ca-U-H system, combining crystal structure predictions with ab-initio calculations under high pressure. We found four dynamically stable structures with hydrogen clathrate cages: CaUH12-Cmmm, CaUH12-Fd-3m, Ca2UH18-P-3m1, and CaU3H32-Pm-3m. Among them, the Ca2UH18-P-3m1 and CaU3H32-Pm-3m are likely to be synthesized below 1 megabar. The f electrons in U atoms make dominant contribution to the electronic density of states around the Fermi energy. The electron-phonon interaction calculations reveal that phonon softening in the mid-frequency region can enhance the electron-phonon coupling significantly. The Tc value of Ca2UH18-P-3m1 is estimated to be 57.5-65.8 K at 100 GPa. Our studies demonstrate that introducing actinides into alkaline-earth metal hydrides provides possibility in designing novel superconducting ternary hydrides.

cond-mat.supr-con↗