Pengchao Lu

Pressure-induced superconductivity in a three-dimensional topological material ZrTe5

Significance Three-dimensional (3D) Dirac semimetals have attracted a lot of advanced research recently on many exotic properties and their association with crystalline and electronic structures under extreme conditions. As one of the fundamental state parameters, high pressure is an effective, clean way to tune lattice as well as electronic states, especially in quantum states, thus their electronic and magnetic properties. In this paper, by combining multiple experimental probes (synchrotron X-ray diffraction, low-temperature transport under magnetic field) and theoretical investigations, we discover the pressure-induced 3D Dirac semimetal to superconductor transition in ZrTe5. As a new type of topological materials, ZrTe5 shows many exotic properties under extreme conditions. Using resistance and ac magnetic susceptibility measurements under high pressure, while the resistance anomaly near 128 K is completely suppressed at 6.2 GPa, a fully superconducting transition emerges. The superconducting transition temperature Tc increases with applied pressure, and reaches a maximum of 4.0 K at 14.6 GPa, followed by a slight drop but remaining almost constant value up to 68.5 GPa. At pressures above 21.2 GPa, a second superconducting phase with the maximum Tc of about 6.0 K appears and coexists with the original one to the maximum pressure studied in this work. In situ high-pressure synchrotron X-ray diffraction and Raman spectroscopy combined with theoretical calculations indicate the observed two-stage superconducting behavior is correlated to the structural phase transition from ambient Cmcm phase to high-pressure C2/m phase around 6 GPa, and to a mixture of two high-pressure phases of C2/m and P-1 above 20 GPa. The combination of structure, transport measurement, and theoretical calculations enable a complete understanding of the emerging exotic properties in 3D topological materials under extreme environments.

Pressure-Induced New Topological Weyl Semimetal Phase in TaAs

TaAs as one of the experimentally discovered topological Weyl semimetal has attracted intense interests recently. The ambient TaAs has two types of Weyl nodes which are not on the same energy level. As an effective way to tune lattice parameters and electronic interactions, high pressure is becoming a significant tool to explore new materials as well as their exotic states. Therefore, it is highly interesting to investigate the behaviors of topological Weyl fermions and possible structural phase transitions in TaAs under pressure. Here, with a combination of ab initio calculations and crystal structure prediction techniques, a new hexagonal P-6m2 phase is predicted in TaAs at pressure around 14 GPa. Surprisingly, this new phase is a topological semimetal with only single set of Weyl nodes exactly on the same energy level. The phase transition pressure from the experimental measurements, including electrical transport measurements and Raman spectroscopy, agrees with our theoretical prediction reasonably. Moreover, the P-6m2 phase seems to be quenched recoverable to ambient pressure, which increases the possibilities of further study on the exotic behaviors of single set of Weyl fermions, such as the interplay between surface states and other properties.

Concurrence of superconductivity and structure transition in Weyl semimetal TaP under pressure

Weyl semimetal defines a material with three dimensional Dirac cones which appear in pair due to the breaking of spatial inversion or time reversal symmetry. Superconductivity is the state of quantum condensation of paired electrons. Turning a Weyl semimetal into superconducting state is very important in having some unprecedented discoveries. In this work, by doing resistive measurements on a recently recognized Weyl semimetal TaP under pressure up to about 100 GPa, we observe superconductivity at about 70 GPa. The superconductivity retains when the pressure is released. The systematic evolutions of resistivity and magnetoresistance with pressure are well interpreted by the relative shift between the chemical potential and paired Weyl points. Calculations based on the density functional theory also illustrate the structure transition at about 70GPa, the phase at higher pressure may host superconductivity. Our discovery of superconductivity in TaP by pressure will stimulate further study on superconductivity in Weyl semimetals.

Pressure-induced metallization and superconducting phase in ReS 2

Among the family of transition metal dichalcogenides, ReS2 occupies a special position, which crystalizes in a unique distorted low-symmetry structure at ambient conditions. The interlayer interaction in ReS2 is rather weak, thus its bulk properties are similar to those of monolayer. However, how compression changes its structure and electronic properties is unknown so far. Here using ab initio crystal structure searching techniques, we explore the high-pressure phase transitions of ReS2 extensively and predict two new high-pressure phases. The ambient pressure phase transforms to a “distorted-1T” structure at very low pressure and then to a tetragonal I41/amd structure at around 90 GPa. The “distorted-1T” structure undergoes a semiconductor–metal transition at around 70 GPa with a band overlap mechanism. Electron–phonon calculations suggest that the I41/amd structure is superconducting and has a critical superconducting temperature of about 2 K at 100 GPa. We further perform high-pressure electrical resistance measurements up to 102 GPa. Our experiments confirm the semiconductor–metal transition and the superconducting phase transition of ReS2 under high pressure. These experimental results are in good agreement with our theoretical predictions.High-pressure physics: transitions and superconductivity of compressed ReS 2ReS2 is a unique transition metal dichalcogenide (TMD) in terms of its distorted low-symmetry structure at ambient conditions. A subject that remains elusive so far is how its structure and electronic properties respond to pressure. Now a collaborative team led by Prof. Jian Sun from Nanjing University looks at the phase transitions in ReS2 under pressure utilizing ab initio crystal structure searching combining with high-pressure electrical resistance measurements. Upon small compression, the ambient phase transforms to a triclinic distorted 1T structure before changing to a tetragonal polymorph at higher pressure. The former transition is due to the layer sliding with a Peierls mechanism governing the energy stabilization and this semiconducting phase would be metallized with increasing pressure. The latter predicted structure is superconducting at a critical temperature of around 2 K at 100 GPa. This work suggests the role of pressure in tailoring the electronic structures of TMDs.

High-pressure phases of Weyl semimetals NbP, NbAs, TaP, and TaAs

In this study, we used the crystal structure search method and first-principles calculations to systematically explore the highpressure phase diagrams of the TaAs family (NbP, NbAs, TaP, and TaAs). Our calculation results show that NbAs and TaAs have similar phase diagrams, the same structural phase transition sequence I41md→P6̄m2→P21/c→Pm3̄m, and slightly different transition pressures. The phase transition sequence of NbP and TaP differs somewhat from that of NbAs and TaAs, in which new structures emerge, such as the Cmcm structure in NbP and the Pmmn structure in TaP. Interestingly, we found that in the electronic structure of the high-pressure phase P6̄m2-NbAs, there are coexistingWeyl points and triple degenerate points, similar to those found in high-pressure P6̄m2-TaAs.

Pressure Induced Enhancement of Superconductivity in LaRu2P2

To explore new superconductors beyond the copper-based and iron-based systems is very important. The Ru element locates just below the Fe in the periodic table and behaves like the Fe in many ways. One of the common thread to induce high temperature superconductivity is to introduce moderate correlation into the system. In this paper, we report the significant enhancement of superconducting transition temperature from 3.8 K to 5.8 K by using a pressure only of 1.74 ± 0.05 GPa in LaRu2P2 which has an iso-structure of the iron-based 122 superconductors. The ab-initio calculation shows that the superconductivity in LaRu2P2 at ambient pressure can be explained by the McMillan’s theory with strong electron-phonon coupling. However, it is difficult to interpret the enhancement of Tc versus pressure within this picture. Detailed analysis of the pressure induced evolution of resistivity and upper critical field Hc2(T) reveals that the increase of Tc with pressure may be accompanied by the involvement of extra electron-boson interaction. This suggests that the Ru-based system has some commonality as the Fe-based superconductors.

Nonsymmorphic symmetry protected node-line semimetal in the trigonal YH 3

Using ab initio calculations based on density-functional theory and effective model analysis, we propose that the trigonal YH3 (Space Group: P

High-temperature superconducting phase of HBr under pressure predicted by first-principles calculations

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