arXiv subjects

Wenjian Lu

Publications and source records attributed to Wenjian Lu.

At least 19 recordsLinked to original sources

arXiv2026

Three-dimensional Ising superconductors designed via inversion-symmetry breaking in intercalated NbSe$_2$ and NbTe$_2$

Ising superconductors exhibit in-plane upper critical fields far exceeding the Pauli paramagnetic limit, a hallmark first established in two-dimensional (2D) monolayer transition-metal dichalcogenides (TMDs). This field resilience requires the coexistence of strong spin-orbit coupling (SOC) and broken inversion symmetry, yet three-dimensional (3D) bulk realizations remain scarce because equilibrium stacking typically restores inversion symmetry. Here we demonstrate that intercalation provides a practical route to break this symmetry, systematically designing 16 NbSe$_2$- and NbTe$_2$-based compounds from four intercalants (In, Sn, Pb, Bi) across two polytypes: non-centrosymmetric $P\bar{6}m2$ and centrosymmetric $P6_3/mmc$. Four compounds in the $P\bar{6}m2$ phase, InNbSe$_2$, SnNbSe$_2$, PbNbSe$_2$, and PbNbTe$_2$, emerge as promising 3D Ising superconductors. They exhibit SOC splittings of 80-100 meV near the Fermi level, dominant out-of-plane spin polarization, and anisotropic superconductivity with $T_c=2.6$-$5.4$ K. Notably, spin-texture analysis reveals that the efficiency of Ising protection is governed not by the magnitude of SOC splitting alone but by the out-of-plane spin purity on the Fermi surface. Bogoliubov-de Gennes (BdG) calculations predict in-plane upper critical fields reaching 4-7 times the Pauli limit. These findings establish intercalation as a promising symmetry-engineering strategy for realizing 3D Ising superconductors in TMDs.

cond-mat.supr-con↗

arXiv2026

Intertwined spin-charge stripe order and polar lattice distortion in La$_{3}$Ni$_{2}$O$_{7}$

The low-temperature density-wave state of La$_3$Ni$_2$O$_7$ hosts pronounced spin-density-wave (SDW) order, while recent experiments further reveal charge redistribution and a concomitant lattice-symmetry lowering. However, the microscopic relationship among spin, charge, and lattice remains unclear. Using first-principles calculations, we investigate the pressure evolution of the electronic structure and static spin susceptibility of La$_3$Ni$_2$O$_7$, together with the energetics and lattice response of representative magnetic configurations. We trace the SDW instability to strong Fermi-surface nesting and find that the high-pressure spin response closely tracks $T_{\mathrm C}$, suggesting spin-fluctuation-mediated pairing. Among the candidate magnetic states considered, the spin-charge-stripe states emerge as energetically favored and dynamically stable, developing pronounced disproportionation of both the local Ni moments and the Ni--O bond lengths. Remarkably, the lowest-energy a-stripe state spontaneously relaxes into the experimentally proposed polar Am2m structure through a polar distortion along the b axis. These results establish a unified picture in which spin, charge, and lattice responses are strongly intertwined in the low-pressure density-wave state, while spin fluctuations remain a plausible ingredient of superconductivity under pressure.

cond-mat.supr-con↗

arXiv2025

Orbital-selective two-gap superconductivity in kagome metal CsV3Sb5

Recent experiments have revealed anisotropic multi-gap superconductivity in the kagome metal CsV3Sb5. However, the impact of multi-orbital character and electron-phonon coupling (EPC) on the multiple superconducting gaps remains not fully understood. In this work, we theoretically investigate the multi-orbital electronic structure and superconducting gap properties of CsV3Sb5 by combining first-principles calculations with superconducting density functional theory (SCDFT). Our results demonstrate that orbital-selective pairing drives the observed two-gap superconductivity in CsV3Sb5. Specifically, the two distinct gaps exhibit strong orbital dependence: a large, highly anisotropic gap (average magnitude ~0.64 meV) primarily originates from V-3d orbitals, while a small, isotropic gap (~0.25 meV) is associated with the Sb-5pz orbital. The V-3d orbitals exhibit strong coupling to the in-plane V-V bond-stretching and out-of-plane V-Sb bending phonon modes, whereas the Sb-5pz orbitals show weak coupling to the out-of-plane vibrations of both Cs and the apical Sb atoms. These findings provide fundamental insights into the orbital-selective superconductivity and EPC mechanisms in kagome CsV3Sb5.

cond-mat.supr-con↗

arXiv2025

Machine learning-accelerated search of superconductors in B-C-N based compounds and R3Ni2O7-type nickelates

Superconductor research has traditionally depended on experiments and theoretical approaches. However, the rapid advancement of data-driven methods and machine learning (ML) has opened avenues for accelerating superconductor discovery. Here, we integrated ML with density functional theory (DFT) calculations to efficiently screen conventional B-C-N based superconductors and identify potential high-TC candidates among R3Ni2O7-type bilayer nickelates. We identified 12 new binary and ternary B-C-N based superconductors with TC >= 10 K, including 3 with TC >= 25 K, such as two structural forms of B2CN (TC = 44.8 K and 41.5 K) and TiNbN2 (TC = 26.2 K). These materials share a common feature of strong σ-bonds, which is key to achieving relatively high TC. Moreover, we proposed Tb3Ni2O7 (TC = 61.6 K) and Ac3Ni2O7 (TC = 70.3 K) as potential high-TC nickelate superconductors under high pressure. Their electronic structures closely resemble those of La3Ni2O7, especially in the hole-type band dominated by Ni-3dz2 orbital character. We also analyzed feature importance in the ML results for both conventional and high-TC superconductors. These results advance the search for new superconductors and enhance the fundamental understanding of superconducting mechanisms.

cond-mat.supr-con↗

arXiv2025

Phonon anharmonicity-driven charge density wave transition and ultrafast dynamics in 1T-TaS2/TaSe2

Charge density wave (CDW), a symmetry-breaking collective phenomenon in condensed matter systems, exhibits periodic modulations of electron density coupled with lattice distortions, where the lattice plays a critical role via electron-phonon coupling. In transition metal dichalcogenides (TMDs) 1T-TaS2/TaSe2, experiments reveal rich temperature- and pressure-dependent CDW phase behaviors, along with metastable CDW states induced by ultrafast optical excitation. Nevertheless, the underlying mechanisms governing thermal/pressure-driven transitions and particularly the microscopic evolution of CDW phases remain incompletely understood. Here, we perform first-principles anharmonic phonon calculations and machine-learning force-field molecular dynamics at finite temperatures/pressures to investigate the CDW transitions in 1T-TaS2/TaSe2. The calculated CDW transition temperature TCDW and critical pressure Pc are in quantitative agreement with experimental values. Our results demonstrate that the melting of CDW originates from phonon anharmonicity, with ionic fluctuations dominating the transition dynamics. We observe the microscopic evolution of CDW under varying temperature/pressure, revealing an ultrafast nucleation process of CDW (~3 ps). Our results emphasize the essential role of phonon anharmonicity in elucidating CDW transition mechanisms underlying, and advance fundamental understanding of CDW-related phenomena in TMDs.

cond-mat.mtrl-sci↗

arXiv2025

Strain tuning of charge density wave and Mott-insulating states in monolayer VTe2

Monolayer vanadium ditelluride (VTe2) exhibits a 2\sqrt{3}*2\sqrt{3} charge density wave (CDW) order intertwined with a Mott-insulating state. However, the physical mechanisms driving the emergence of CDW order and Mott-insulating state are still not well understood. In this study, we systematically investigate the electronic band structure, phonon dispersion, and electron-phonon coupling (EPC) of monolayer VTe2 under applied biaxial strain. Our results reveal that the CDW phase is metastable in free-standing monolayer VTe2 and becomes stabilized under compressive strain below ε = -2%. The formation of CDW order originates dominantly from strong EPC effect, rather than Fermi surface nesting. The narrowing of the bandwidth due to the CDW order, combined with the correlation effect of the V-3d orbital, collectively drives the system into a Mott-insulating state. Furthermore, we find that tensile strain suppresses CDW order and induces a superconducting state above a critical strain threshold (ε = 2%). These findings enhance our understanding of correlation physics in monolayer VTe2 and provide a pathway for strain-engineered manipulation of quantum phases in two-dimensional transition metal dichalcogenides.

cond-mat.supr-con↗

arXiv2025

Symmetry-Broken Kondo Screening and Zero-Energy Mode in the Kagome Superconductor CsV3Sb5

The quantum states of matter reorganize themselves in response to defects, giving rise to emergent local excitations that imprint unique characteristics of the host states. While magnetic impurities are known to generate Kondo screening in a Fermi liquid and Yu-Shiba-Rusinov (YSR) states in a conventional superconductor, it remains unclear whether they can evoke distinct phenomena in the kagome superconductor AV3Sb5 (where A is K, Rb or Cs), which may host an orbital-antiferromagnetic charge density wave (CDW) state and an unconventional superconducting state driven by the convergence of topology, geometric frustration and electron correlations. In this work, we visualize the local density of states induced near various types of impurities in both the CDW and superconducting phases of CsV3-xMxSb5 (M = Ta, Cr) using scanning tunneling microscopy. We observe Kondo resonance states near magnetic Cr dopants. Notably, unlike in any known metal or CDW compound, the spatial pattern of Kondo screening breaks all in-plane mirror symmetries of the kagome lattice, suggesting an electronic chirality due to putative orbital loop currents. While Cooper pairs show relative insensitivity to nonmagnetic impurities, native V vacancies with weak magnetic moments induce a pronounced zero-bias conductance peak (ZBCP). This ZBCP coexists with trivial YSR states within the superconducting gap and does not split in energy with increasing tunneling transmission, tending instead to saturate. This behavior is reminiscent of signature of Majorana zero modes, which could be trapped by a sign-change boundary in the superconducting order parameter near a V vacancy, consistent with a surface topological superconducting state. Our findings provide a new approach to exploring novel quantum states on kagome lattices.

cond-mat.supr-con↗

arXiv2024

Skin Effect of Nonlinear Optical Responses in Antiferromagnets

Nonlinear optics plays important roles in the research of fundamental physics and the applications of high-performance optoelectronic devices. The bulk nonlinear optical responses arise from the uniform light absorption in noncentrosymmetric crystals, and hence are usually considered to be the collective phenomena of all atoms. Here we show, in contrast to this common expectation, the nonlinear optical responses in antiferromagnets can be selectively accumulated near the surfaces, representing a skin effect. This is because the inversion symmetry, despite being broken globally by magnetism, is barely violated locally deeply inside these antiferromagnets. Using A-type layered antiferromagnets as the representatives, we predict that the spatial-dependent nonlinear optical responses, such as bulk photovoltaic effect (BPVE) and second harmonic generation (SHG), are notable in the top- and bottom-most layers and decay rapidly when moving away from the surfaces. Such a phenomenon is strongly associated with the antiferromagnetism and exists in a broad range of antiferromagnets composed of centrosymmetric sublattices, offering promising device applications using these antiferromagnets. Our work uncovers a previously overlooked property of nonlinear optical responses and opens new opportunities for high-performance antiferromagnetic optospintronics.

cond-mat.mtrl-sci↗

arXiv2024

Roles of the Narrow Electronic Band near the Fermi Level in 1T-TaS$_2$-Related Layered Materials

Here we use low-temperature scanning tunneling microscopy and spectroscopy (STM/STS) to reveal the roles of the narrow electronic band in two 1T-TaS$_2$-related materials (bulk 1T-TaS$_2$ and 4Hb-TaS$_2$). 4Hb-TaS$_2$ is a superconducting compound with alternating 1T-TaS$_2$ and 1H-TaS$_2$ layers, where the 1H-TaS$_2$ layer has weak charge density wave (CDW) pattern and reduces the CDW coupling between the adjacent 1T-TaS$_2$ layers. In the 1T-TaS$_2$ layer of 4Hb-TaS$_2$, we observe a narrow electronic band located near Fermi level, and its spatial distribution is consistent with the tight-binding calculations for two-dimensional 1T-TaS$_2$ layers. The weak electronic hybridization between the 1T-TaS$_2$ and 1H-TaS$_2$ layers in 4Hb-TaS$_2$ shifts the narrow electronic band to be slightly above the Fermi level, which suppresses the electronic correlation induced band splitting. In contrast, in bulk 1T-TaS$_2$, there is an interlayer CDW coupling induced insulating gap. In comparison with the spatial distributions of the electronic states in bulk 1T-TaS$_2$ and 4Hb-TaS$_2$, the insulating gap in bulk 1T-TaS$_2$ results from the formation of a bonding band and an antibonding band due to the overlap of the narrow electronic bands in the dimerized 1T-TaS$_2$ layers.

cond-mat.mes-hall↗

arXiv2023

Physical origin of color changes in lutetium hydride under pressure

Recently, near-ambient superconductivity was claimed in nitrogen-doped lutetium hydride (LuH$_{3-δ}$N$_ε$) . Unfortunately, all follow-up research still cannot find superconductivity signs in successfully synthesized lutetium dihydride (LuH$_2$) and N-doped LuH$_{2\pm x}$N$_y$. However, a similar intriguing observation was the pressure-induced color changes (from blue to pink and subsequent red). The physical understanding of its origin and the correlation between the color, crystal structure, and chemical composition of Lu-H-N is still lacking. In this work, we theoretically study the optical properties of LuH$_2$, LuH$_3$, and some potential N-doped compounds using the first-principles calculations by considering both interband and intraband contributions. Our results show that LuH$_2$ has an optical reflectivity peak around blue light up to 10 GPa. Under higher pressure, the reflectivity of red light gradually becomes dominant. This evolution is driven by changes in the direct band gap and the Fermi velocity of free electrons under pressure. In contrast, LuH$_3$ exhibits gray and no color change up to 50 GPa. Furthermore, we considered different types of N-doped LuH$_2$ and LuH$_3$. We find that N-doped LuH$_2$ with the substitution of a hydrogen atom at the tetrahedral position maintains the color change when the N-doping concentration is low. As the doping level increases, this trend becomes less obvious. While other N-doped structures do not show significant color change. Our results can clarify the origin of the experimental observed blue-to-red color change in lutetium hydride and also provide a further understanding of the potential N-doped lutetium dihydride.

cond-mat.supr-con↗

arXiv2023

Endotaxial Stabilization of 2D Charge Density Waves with Long-range Order

Charge density waves are emergent quantum states that spontaneously reduce crystal symmetry, drive metal-insulator transitions, and precede superconductivity. In low-dimensions, distinct quantum states arise, however, thermal fluctuations and external disorder destroy long-range order. Here we stabilize ordered two-dimensional (2D) charge density waves through endotaxial synthesis of confined monolayers of 1T-TaS$_2$. Specifically, an ordered incommensurate charge density wave (oIC-CDW) is realized in 2D with dramatically enhanced amplitude and resistivity. By enhancing CDW order, the hexatic nature of charge density waves becomes observable. Upon heating via in-situ TEM, the CDW continuously melts in a reversible hexatic process wherein topological defects form in the charge density wave. From these results, new regimes of the CDW phase diagram for 1T-TaS$_2$ are derived and consistent with the predicted emergence of vestigial quantum order.

cond-mat.mtrl-sci↗

arXiv2022

Interplay of broken symmetry and delocalized excitations in the insulating state of 1$T$-TaS$_2$

Coexistence of localized and extended excitations is central to the macroscopic properties of correlated materials. For 5d transition metal compounds, electron correlations alone generally do not lead to a metal-insulator (Mott) transition, with insulating behavior usually resulting from their coupling with magnetic ordering and/or structural distortions. 1$T$-TaS$_2$ is a prototypical example of such correlated insulating behavior, with a high-symmetry metallic phase transforming into a distorted, charge density wave (CDW) insulating state at low temperatures. The relevance of the localized electron physics at play in 3d compounds to these 5d transition metal compounds remains an open question. We resolved this standing controversy in 1$T$-TaS$_2$ combining resonant inelastic X-ray spectroscopy and first-principles calculations. We observed five electronic excitations arising from the interband transitions of the Ta 5d orbitals and the S 3p ligand state, with none of the excitations on the order of the Mott gap. These excitations cannot be explained within the framework of standard multiplet calculations that assume a localized wavefunction, but instead, are captured by a band theory framework accounting for the low symmetry of the crystal field in the CDW state. Our findings suggest that the electronic property of 1$T$-TaS$_2$ is dominated by both plasmonic quasiparticles and inter-band transitions associated with a Drude-type response, with no resonance associated with a putative Mott transition. Our discovery provides new insights into the electron localization and the onset of insulating behavior in 5d transition metal materials.

cond-mat.mtrl-sci↗

arXiv2022

Coexistence of Quasi-two-dimensional Superconductivity and Tunable Kondo Lattice in a van der Waals Superconductor

Realization of Kondo lattice in superconducting van der Waals materials not only provides a unique opportunity for tuning the Kondo lattice behavior by electrical gating or intercalation, but also is helpful for further understanding the heavy fermion superconductivity. Here we report a low-temperature and vector-magnetic-field scanning tunneling microscopy and spectroscopy study on a superconducting compound (4Hb-TaS2) with alternate stacking of 1T-TaS2 and 1H-TaS2 layers. We observe the quasi-two-dimensional superconductivity in the 1H-TaS2 layer with anisotropic response to the in-plane and out-of-plane magnetic fields. In the 1T-TaS2 layer, we detect the Kondo resonance peak that results from the Kondo screening of the unpaired electrons in the Star-of-David clusters. We also find the intensity of the Kondo resonance peak is sensitive to its relative position with the Fermi level, and it can be significantly enhanced when it's further shifted towards the Fermi level by evaporating Pb atoms onto the 1T-TaS2 surface. Our results are not only important for fully understanding the electronic properties of 4Hb-TaS2, but also pave the way for creating tunable Kondo lattice in the superconducting van der Waals materials.

cond-mat.supr-con↗

arXiv2022

Inducing and tuning Kondo screening in a narrow-electronic-band system

Although the single-impurity Kondo physics has already been well understood, the understanding of the Kondo lattice problem where a dense array of local moments couples to the conduction electrons is still far from complete. The ability of creating and tuning the Kondo lattice in non-f-electron systems will be great helpful for further understanding the Kondo lattice behavior. Here we show that the Pb intercalation in the charge-density-wave-driven narrow-electronic-band system 1T-TaS2 induces a transition from the insulating gap to a sharp Kondo resonance in the scanning tunneling microscopy measurements. It results from the Kondo screening of the localized moment in the 13-site Star-of-David clusters of 1T-TaS2, and thus confirms the cluster Mott localization of the unpaired electrons and local moment formation in the 1T-TaS2 layer. As increasing the Pb concentration, the narrow electronic band derived from the localized electrons shifts away from the Fermi level and the Kondo resonance peak is gradually suppressed. Our results pave a way for creating and tuning many-body electronic states in layered narrow-electronic-band materials.

cond-mat.str-el↗

arXiv2022

Two-dimensional charge order stabilized in clean polytype heterostructures

Compelling evidence suggests distinct correlated electron behavior may exist only in clean 2D materials such as 1T-TaS2. Unfortunately, experiment and theory suggest that extrinsic disorder in free standing 2D layers disrupts correlation-driven quantum behavior. Here we demonstrate a route to realizing fragile 2D quantum states through endotaxial polytype engineering of van der Waals materials. The true isolation of 2D charge density waves (CDWs) between metallic layers stabilizes commensurate long-range order and lifts the coupling between neighboring CDW layers to restore mirror symmetries via interlayer CDW twinning. The twinned-commensurate charge density wave (tC-CDW) reported herein has a single metal--insulator phase transition at ~350 K as measured structurally and electronically. Fast in-situ transmission electron microscopy and scanned nanobeam diffraction map the formation of tC-CDWs. This work introduces endotaxial polytype engineering of van der Waals materials to access latent 2D ground states distinct from conventional 2D fabrication.

cond-mat.mtrl-sci↗

arXiv2021

Observation and manipulation of a phase separated state in a charge density wave material

The 1T polytype of TaS$_\textrm{2}$ has been studied extensively as a strongly correlated system. As 1T-TaS$_\textrm{2}$ is thinned towards the 2D limit, its phase diagram shows significant deviations from that of the bulk material. Optoelectronic maps of ultrathin 1T-TaS$_\textrm{2}$ have indicated the presence of non-equilibrium charge density wave phases within the hysteresis region of the nearly commensurate (NC) to commensurate (C) transition. We perform scanning tunneling microscopy on exfoliated ultrathin flakes of 1T-TaS$_\textrm{2}$ within the NC-C hysteresis window, finding evidence that the observed non-equilibrium phases consist of intertwined, irregularly shaped NC-like and C-like domains. After applying lateral electrical signals to the sample we image changes in the geometric arrangement of the different regions. We use a phase separation model to explore the relationship between electronic inhomogeneity present in ultrathin 1T-TaS$_\textrm{2}$ and its bulk resistivity. These results demonstrate the role of phase competition morphologies in determining the properties of 2D materials.

cond-mat.mes-hall↗

arXiv2021

Evaluation of blood coagulation by optical vortex tracking

We investigated a new optical approach for the detection of the coagulation dynamic process by means of the information on the optical vortex. In our study, laser speckle was captured using a high-speed CMOS camera, and the statistical information of the optical vortex characterized the change in coagulation properties with time. Similar to the scattering particles, the motion of the optical vortex is restricted during coagulation, as a result, the whole process of coagulation can be detected by calculating the mean square displacement(MSD) of the optical vortex. The results demonstrate a close correlation between coagulation parameters measured using the optical vortex method and thrombelastography(TEG), creating a powerful opportunity for self-testing and real-time detection of coagulation.

physics.med-ph↗

arXiv2020

Photocurrent Imaging of Multi-Memristive Charge Density Wave Switching in Two-Dimensional 1T-TaS2

Transport studies of atomically thin 1T-TaS2 have demonstrated the presence of intermediate resistance states across the nearly commensurate (NC) to commensurate (C) charge density wave (CDW) transition, which can be further switched electrically. While this presents exciting opportunities for the material in memristor applications, the switching mechanism has remained elusive and could be potentially attributed to the formation of inhomogeneous C and NC domains across the 1T-TaS2 flake. Here, we present simultaneous electrical driving and scanning photocurrent imaging of CDWs in ultrathin 1T-TaS2 using a vertical heterostructure geometry. While micron-sized CDW domains form upon changing temperature, electrically driven transitions result in largely uniform changes, indicating that states of intermediate resistance for the latter likely correspond to true metastable CDW states in between the NC and C phases, which we then explain by a free energy analysis. Additionally, we are able to perform repeatable and bidirectional switching across the multiple CDW states without changing sample temperature, demonstrating that atomically thin 1T-TaS2 can be further used as a robust and reversible multi-memristor material.

cond-mat.mtrl-sci↗