arXiv subjects

Wujun Shi

Publications and source records attributed to Wujun Shi.

At least 19 recordsLinked to original sources

arXiv2024

Prediction of dual quantum spin Hall insulator in NbIrTe$_4$ monolayer

Dual quantum spin Hall insulator (QSHI) is a newly discovered topological state in the 2D material TaIrTe$_4$, exhibiting both a traditional $Z_2$ band gap at charge neutrality point and a van Hove singularity (VHS) induced correlated $Z_2$ band gap with weak doping. Inspired by the recent progress in theoretical understanding and experimental measurements, we predicted a promising dual QSHI in the counterpart material of the NbIrTe4 monolayer by first-principles calculations. In addition to the well-known band inversion at the charge neutrality point, two new band inversions were found after CDW phase transition when the chemical potential is near the VHS, one direct and one indirect $Z_2$ band gap. The VHS-induced non-trivial band gap is around 10 meV, much larger than that from TaIrTe$_4$. Furthermore, since the new generated band gap is mainly dominated by the $4d$ orbitals of Nb, electronic correlation effects should be relatively stronger in NbIrTe$_4$ as compared to TaIrTe$_4$. Therefore, the dual QSHI state in the NbIrTe$_4$ monolayer is expected to be a good platform for investigating the interplay between topology and correlation effects.

cond-mat.str-el↗

arXiv2024

Studies on Topological High-fold Degenerate Semimetal with Chiral Structure

In recent years, a type of topological semimetals (TSMs) that can host new fermions with high-fold degeneracy has attracted considerable interest. Among them, ones with chiral structrue particularly catch our attention. Such chiral high-fold degenerate semimetals always have a larger topological charge and longer Fermi arcs which bringing about some special properties. In this work, we found 147 chiral materials with exotic fermions near Fermi level by high-throughput calculation and screening. We selected some typical examples to analyse its topological properties such as topological surface states (TSSs) and Berry curvature. Our results are helpful to provide a promising platform for exploring the physical properties of chiral fermions and application of chiral TSMs.

cond-mat.mtrl-sci↗

arXiv2024

Enhancement of Ising superconductivity in monolayer NbSe$_2$ via surface fluorination

Recently discovered Ising superconductors have garnered considerable interest due to their anomalously large in-plane upper critical fields ($B_{c2}$). However, the requisite strong spin-orbital coupling in the Ising pairing mechanism generally renders these superconductors heavy-element dominant with notably low superconducting transition temperatures ($T_c$). Here, based on the Migdal-Eliashberg theory and the mean-field Bogoliubov-de Gennes Hamiltonian, we demonstrate a significant enhancement of Ising superconductivity in monolayer NbSe$_2$ through surface fluorination, as evidenced by concomitant improvements in $T_c$ and $B_{c2}$. This enhancement arises from three predominant factors. Firstly, fluorine atoms symmetrically and stably adhere to both sides of the monolayer NbSe$_2$, thereby maintaining the out-of-plane mirror symmetry and locking carrier spins out-of-plane. Secondly, fluorination suppresses the charge density wave in monolayer NbSe$_2$ and induces a van Hove singularity in the vicinity of the Fermi level, leading to a marked increase in the number of carriers and, consequently, strengthening the electron-phonon coupling (EPC). Lastly, the appearance of fluorine-related, low-frequency phonon modes further augments the EPC. Our findings suggest a promising avenue to elevate $T_c$ in two-dimensional Ising superconductors without compromising their Ising pairing.

cond-mat.supr-con↗

arXiv2023

Topology hierarchy of transition metal dichalcogenides built from quantum spin Hall layers

The evolution of the physical properties of two-dimensional material from monolayer limit to the bulk reveals unique consequences from dimension confinement and provides a distinct tuning knob for applications. Monolayer 1T'-phase transition metal dichalcogenides (1T'-TMDs) with ubiquitous quantum spin Hall (QSH) states are ideal two-dimensional building blocks of various three-dimensional topological phases. However, the stacking geometry was previously limited to the bulk 1T'-WTe2 type. Here, we introduce the novel 2M-TMDs consisting of translationally stacked 1T'-monolayers as promising material platforms with tunable inverted bandgaps and interlayer coupling. By performing advanced polarization-dependent angle-resolved photoemission spectroscopy as well as first-principles calculations on the electronic structure of 2M-TMDs, we revealed a topology hierarchy: 2M-WSe2, MoS2, and MoSe2 are weak topological insulators (WTIs), whereas 2M-WS2 is a strong topological insulator (STI). Further demonstration of topological phase transitions by tunning interlayer distance indicates that band inversion amplitude and interlayer coupling jointly determine different topological states in 2M-TMDs. We propose that 2M-TMDs are parent compounds of various exotic phases including topological superconductors and promise great application potentials in quantum electronics due to their flexibility in patterning with two-dimensional materials.

cond-mat.mtrl-sci↗

arXiv2023

Record-high Mobility and Extreme Magnetoresistance on Kagome-lattice in Compensated Semimetal Ni3In2S2

The kagome-lattice crystal hosts various intriguing properties including the frustrated magnetism, charge order, topological state, superconductivity and correlated phenomena. To achieve high-performance kagome-lattice compounds for electronic and spintronic applications, careful tuning of the band structure would be desired. Here, the electronic structures of kagome-lattice crystal Ni3In2S2 were investigated by transport measurements, angle-resolved photoemission spectroscopy as well as ab initio calculations. The transport measurements reveal Ni3In2S2 as a compensated semimetal with record-high carrier mobility (~8683 cm2 V-1 S-1 and 7356 cm2 V-1 S-1 for holes and electrons) and extreme magnetoresistance (15518% at 2 K and 13 T) among kagome-lattice materials. These extraordinary properties are well explained by its band structure with indirect gap, small electron/hole pockets and large bandwidth of the 3d electrons of Ni on the kagome lattice. This work demonstrates that the crystal field and doping serve as the key tuning knobs to optimize the transport properties in kagome-lattice crystals. Our work provides material basis and optimization routes for kagome-lattice semimetals as electronics and spintronics applications.

cond-mat.mtrl-sci↗

arXiv2022

Large-gap quantum anomalous Hall states induced by functionalizing buckled Bi-III monolayer/Al$_{2}$O$_{3}$

Chiral edge modes inherent to the topological quantum anomalous Hall (QAH) effect are a pivotal topic of contemporary condensed matter research aiming at future quantum technology and application in spintronics. A large topological gap is vital to protecting against thermal fluctuations and thus enabling a higher operating temperature. From first-principle calculations, we propose Al$_{2}$O$_{3}$ as an ideal substrate for atomic monolayers consisting of Bi and group-III elements, in which a large-gap quantum spin Hall effect can be realized. Additional half-passivation with nitrogen then suggests a topological phase transition to a large-gap QAH insulator. By effective tight-binding modelling, we demonstrate that Bi-III monolayer/Al$_{2}$O$_{3}$ is dominated by $p_{x}, p_{y}$ orbitals, with subdominant $p_z$ orbital contributions. The topological phase transition into the QAH is induced by Zeeman splitting, where the off-diagonal spin exchange does not play a significant role. The effective model analysis promises utility far beyond Bi-III monolayer/Al$_{2}$O$_{3}$, as it should generically apply to systems dominated by $p_{x}, p_{y}$ orbitals with a band inversion at $Γ$.

cond-mat.mes-hall↗

arXiv2022

Coexistence of Weyl semimetal and Weyl nodal loop semimetal phases in a collinear antiferromagnet

Antiferromagnets (AFMs) with anomalous quantum responses have lead to new progress for the understanding of their magnetic and electronic structures from symmetry and topology points of view. Two typical topological states are the collinear antiferromagnetic Weyl semimetal (WSM) and Weyl nodal loop semimetal (WNLSM). In comparison with the counterparts in ferromagnets and non-collinear AFMs, the WSMs and WNLSMs in collinear AFMs are still waiting for experimental verification. In this work, we theoretically predicted the coexistence of Weyl points (WPs) and Weyl nodal loops (WNLs) in transition metal oxide RuO2. Owing to the small magnetocrystalline anisotropy energy, the WPs and WNLs can transform to each other via tuning the Neel vector. Moreover, since the WPs are very close to Fermi level and the WNLs are even crossing Fermi level, the topological states in RuO2 can be easily probed by photoemission and STM methods. Our result provides a promising material platform for the study of WSM and WNLSM states in collinear AFMs.

cond-mat.mtrl-sci↗

arXiv2022

Pressure-Induced Superconductivity and Structural Phase Transitions in Magnetic Topological Insulator Candidate MnSb4Te7

The magnetic van der Waals crystals (MnX2Te4)m(X2Te3)n (X = Sb, Bi) have drawn significant attention due to their rich topological properties and the tenability by external magnetic field. In this work, we report on the discovery of superconductivity in magnetic topological insulator candidate MnSb4Te7 (m = 1, n = 1) via the application of high pressure. The antiferromagnetic ordering is robust to pressure until 8 GPa and then fully suppressed. The carrier type converts from hole- to electron-type accompanied with structural phase transition at around 15 GPa. Superconductivity emerges near the critical pressure 30 GPa where MnSb4Te7 converted into a simple cubic phase. Interestingly, MnSb4Te7 shows a dome-like phase diagram with a maximum Tc of 2.2 K at 50.7 GPa. The results demonstrate that MnSb4Te7 with nontrivial topology of electronic states display new ground states upon compression.

cond-mat.supr-con↗

arXiv2021

Topological surface Fermi arcs in the magnetic Weyl semimetal Co$_3$Sn$_2$S$_2$

Very recently, the half-metallic compound Co$_3$Sn$_2$S$_2$ was predicted to be a magnetic WSM with Weyl points only 60 meV above the Fermi level ($E_F$). Owing to the low charge carrier density and large Berry curvature induced,Co$_3$Sn$_2$S$_2$ possesses both a large anomalous Hall conductivity (AHC) and a large anomalous Hall angle (AHA), which provide strong evidence for the existence of Weyl points in Co$_3$Sn$_2$S$_2$. In this work, we theoretically studied the surface topological feature of Co$_3$Sn$_2$S$_2$ and its counterpart Co$_3$Sn$_2$Se$_2$. By cleaving the sample at the weak Sn--S/Se bonds, one can achieve two different surfaces terminated with Sn and S/Se atoms, respectively. The resulting Fermi arc related states can range from the energy of the Weyl points to $E_F$--0.1 eV in the Sn-terminated surface. Therefore, it should be possible to observe the Fermi arcs in angle-resolved photoemission spectroscopy (ARPES) measurements. Furthermore, in order to simulate quasiparticle interference (QPI) in scanning tunneling microscopy (STM) measurements, we also calculated the joint density of states (JDOS) for both terminals. This work would be helpful for a comprehensive understanding of the topological properties of these two magnetic WSMs and further ARPES and STM measurements.

cond-mat.mtrl-sci↗

arXiv2021

Charge density wave orders and enhanced superconductivity under pressure in the kagome metal CsV3Sb5

Superconductivity in topological kagome metals has recently received great research interests. Here, charge density wave (CDW) orders and the evolution of superconductivity under various pressures in CsV3Sb5 single crystal with V kagome lattice are investigated. By using high-resolution scanning tunnelling microscopy /spectroscopy (STM/STS), two CDW orders in CsV3Sb5 are observed which correspond to 4a*1a and 2a*2a superlattices. By applying pressure, the superconducting transition temperature Tc is significantly enhanced and reaches a maximum value of 8.2 K at around 1 GPa. Accordingly, CDW state is gradually declined as increasing the pressure, which indicates the competing interplay between CDW and superconducting state in this material. The broad superconducting transitions around 0.4 - 0.8 GPa can be related to the strong competition relation among two CDW states and superconductivity. These results demonstrate that CsV3Sb5 is a new platform for exploring the interplay between superconductivity and CDW in topological kagome metals.

cond-mat.supr-con↗

arXiv2021

Anomalous Hall effect in ferrimagnetic metal RMn6Sn6 (R = Tb, Dy, Ho) with clean Mn kagome lattice

Kagome lattice, made of corner-sharing triangles, provides an excellent platform for hosting exotic topological quantum states. Here we systematically studied the magnetic and transport properties of RMn6Sn6 (R = Tb, Dy, Ho) with clean Mn kagome lattice. All the compounds have a collinear ferrimagnetic structure with different easy axis at low temperature. The low-temperature magnetoresistance (MR) is positive and has no tendency to saturate below 7 T, while the MR gradually declines and becomes negative with the increasing temperature. A large intrinsic anomalous Hall conductivity about 250 Ω-1cm-1, 40 Ω-1cm-1, 95 Ω-1cm-1 is observed for TbMn6Sn6, DyMn6Sn6, HoMn6Sn6, respectively. Our results imply that RMn6Sn6 system is an excellent platform to discover other intimately related topological or quantum phenomena and also tune the electronic and magnetic properties in future studies.

cond-mat.supr-con↗

arXiv2021

Robust Weyl Semimetal and Pressure-induced Superconductivity in Quasi-One-Dimensional (NbSe4)2I

A search for the single material system that simultaneously exhibits topological phase and intrinsic superconductivity has been largely limited, although such a system is far more favorable especially for the quantum device applications. Except artificially engineered topological superconductivity in heterostructure systems, another alternative is to have superconductivity arising from the topological materials by pressure or other clean technology. Here, based on first-principles calculations, we first show that quasi-one-dimensional compound (NbSe4)2I represents a rare example of a chiral Weyl semimetal in which the set of symmetry-related Weyl points (WPs) exhibit the same chiral charge at a certain energy. The net chiral charge (NCC) of the below Fermi level EF (or a certain energy) can be tuned by pressure. In addition, a partial disorder induced by pressure accompanied with superconductivity emerges. Although amorphization of the iodine sub-lattice under high pressure, the one-dimensional NbSe4 chains in (NbSe4)2I remain intact and provide a superconducting channel in one dimension. Our combined theoretical and experimental research provide critical insight into a new phase of the one-dimensional system, in which distinctive phase transitions and correlated topological states emerge upon compression.

cond-mat.supr-con↗

arXiv2021

A Charge-Density-Wave Topological Semimetal

Topological physics and strong electron-electron correlations in quantum materials are typically studied independently. However, there have been rapid recent developments in quantum materials in which topological phase transitions emerge when the single-particle band structure is modified by strong interactions. We here demonstrate that the room-temperature phase of (TaSe$_4$)$_2$I is a Weyl semimetal with 24 pairs of Weyl nodes. Owing to its quasi-1D structure, (TaSe$_4$)$_2$I hosts an established CDW instability just below room temperature. Using X-ray diffraction, angle-resolved photoemission spectroscopy, and first-principles calculations, we find that the CDW in (TaSe$_4$)$_2$I couples the bulk Weyl points and opens a band gap. The correlation-driven topological phase transition in (TaSe$_4$)$_2$I provides a route towards observing condensed-matter realizations of axion electrodynamics in the gapped regime, topological chiral response effects in the semimetallic phase, and represents an avenue for exploring the interplay of correlations and topology in a solid-state material.

cond-mat.mtrl-sci↗

arXiv2020

Surface Charge Induced Dirac Band Splitting in a Charge Density Wave Material (TaSe4)2I

(TaSe4)2I, a quasi-one-dimensional (1D) crystal, shows a characteristic temperature-driven metal-insulator phase transition. Above the charge density wave (CDW) temperature Tc, (TaSe4)2I has been predicted to harbor a Weyl semimetal phase. Below Tc, it becomes an axion insulator. Here, we performed angle-resolved photoemission spectroscopy (ARPES) measurements on the (110) surface of (TaSe4)2I and observed two sets of Dirac-like energy bands in the first Brillion zone, which agree well with our first-principles calculations. Moreover, we found that each Dirac band exhibits an energy splitting of hundreds of meV under certain circumstances. In combination with core level measurements, our theoretical analysis showed that this Dirac band splitting is a result of surface charge polarization due to the loss of surface iodine atoms. Our findings here shed new light on the interplay between band topology and CDW order in Peierls compounds and will motivate more studies on topological properties of strongly correlated quasi-1D materials.

cond-mat.str-el↗

arXiv2020

Direct observation of handedness-dependent quasiparticle interference in the two enantiomers of topological chiral semimetal PdGa

It has recently been proposed that combining chirality with topological band theory may result in a totally new class of fermions. These particles have distinct properties: they appear at high symmetry points of the reciprocal lattice, they are connected by helicoidal surface Fermi arcs spanning the entire Brillouin zone, and they are expected to exist over a large energy range. Additionally, they are expected to give rise to totally new effects forbidden in other topological classes. Understanding how these unconventional quasiparticles propagate and interact is crucial for exploiting their potential in innovative chirality-driven device architectures. These aspects necessarily rely on the detection of handedness-dependent effects in the two enantiomers and remain largely unexplored so far. Here, we use scanning tunnelling microscopy to visualize the electronic properties of both enantiomers of the prototypical chiral topological semimetal PdGa at the atomic scale. We reveal that the surface-bulk connectivity goes beyond ensuring the existence of topological Fermi arcs, but also determines how quasiparticles propagate and scatter at impurities, giving rise to chiral quantum interference patterns of opposite handedness and opposite spiralling direction for the two different enantiomers, a direct manifestation of the change of sign of their Chern number. Additionally, we demonstrate that PdGa remains topologically non-trivial over a large energy range, experimentally detecting Fermi arcs in an energy window of more than 1.6 eV symmetrically centerd around the Fermi level. These results are rationalized in terms of the deep connection between chirality in real and reciprocal space in this class of materials, and they allow to identify PdGa as an ideal topological chiral semimetal.

cond-mat.mes-hall↗

arXiv2020

Comprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response

As the development of topological band theory, comprehensive databases about time reversal and crystalline symmetries protected nonmagnetic topological materials were developed via first-principles calculations recently. However, owing to the low symmetry requirement of Weyl points, the symmetry-based topological indicator cannot be applied to Weyl semimetals (WSMs). Hitherto, the WSMs with Weyl points in arbitrary positions are still absent in the well-known databases. In this work, we develop an efficient algorithm to search for Weyl points automatically and establish a database of nonmagnetic WSMs with Weyl points near Fermi level based on the total experimental noncentrosymmetric crystal structures in the Inorganic Crystal Structure Database (ICSD). Totally 46 Weyl semimetals were discovered to have nearly clean Fermi surface and Weyl points near Fermi level within 300 meV, and 9 of them are chiral structures which may host the quantized circular photogalvanic effect. In addition, the nonlinear optical response is studied and giant shift current is explored in the end. Besides nonmagnetic WSMs, our powerful tools can also be used in the discovery of magnetic topological materials.

cond-mat.mtrl-sci↗

arXiv2019

Surface states in bulk single crystal of topological semimetal Co$_3$Sn$_2$S$_2$ towards water oxidation

The band inversion in topological phase matters bring exotic physical properties such as the emergence of a topologically protected surface states. They strongly influence the surface electronic structures of the investigated materials and could serve as a good platform to gain insight into the catalytic mechanism of surface reactions. Here we synthesized high-quality bulk single crystals of the topological semimetal Co$_3$Sn$_2$S$_2$. We found that at room temperature, Co$_3$Sn$_2$S$_2$ naturally hosts the band structure of a topological semimetal. This guarantees the existence of robust surface states from the Co atoms. Bulk single crystal of Co$_3$Sn$_2$S$_2$ exposes their Kagome lattice that constructed by Co atoms and have high electrical conductivity. They serves as catalytic centers for oxygen evolution process (OER), making bonding and electron transfer more efficient due to the partially filled $e_g$ orbital. The bulk single crystal exhibits outstanding OER catalytic performance, although the surface area is much smaller than that of Co-based nanostructured catalysts. Our findings emphasize the importance of tailoring topological non-trivial surface states for the rational design of high-activity electrocatalysts.

cond-mat.mtrl-sci↗

arXiv2019

Nodal surface and persistent spin texture in a Weyl semimetal without mirror symmetry

By utilizing symmetry analysis and electronic structure calculations, we investigated the low-temperature orthorhombic phase of Ag$_{2}$Se in ${\cal SG}$~17. In addition to the discovery of a nodal plane at $k_{z}=π$ protected by the joint operation of time-reversal (${\cal T}$) and the 2-fold screw rotation $S_{2z}$, we found 24 Weyl points mainly residing at the $k_{y}=0$ plane with notable Fermi arc and large quasiparticle interference pattern (QPI). Due to the absence of mirror symmetry, a pair of Weyl points with opposite chirality reside at different binding energies, which makes this system an excellent material candidate for realizing the novel chiral anomaly related phenomenon, such as the quantized circular photogalvanic and the chiral magnetic effects. Furthermore, we also reveal the striking spin textures at $k_{z}=π$ plane which demonstrates, in a large region of the surface Brillouin Zone, a direction-selective spin polarization, which has a strong implication to spintronic applications.

cond-mat.mes-hall↗