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Quansheng Wu

Publications and source records attributed to Quansheng Wu.

At least 55 records · Page 3Linked to original sources
arXiv2024

Universal Scaling Behavior of Transport Properties in Non-Magnetic RuO$_{2}$

As a prototypical altermagnet, RuO$_{2}$ has been subject to many controversial reports regarding its magnetic ground state and the existence of crystal Hall effects. We obtained high-quality RuO$_{2}$ single crystal with a residual resistivity ratio (RRR = 152), and carefully measured its magnetization, longitudinal resistivity ($ρ_{xx}$) and Hall resistivity ($ρ_{yx}$) up to 35 T magnetic field. We also calculated its electronic band, Fermi surface, and conducted numerical simulations for its transport properties. It was found that no magnetic transition occurs below 400 K, and that all the transport properties are consistent with the numerical simulations results, indicating that the magnetotransport properties originate from the intrinsic electronic structures and are dominated by the Lorentz force. Particularly, no crystal Hall effects were observed in our RuO$_{2}$ samples and both magnetoresistance and Hall resistivity follow scaling behavior. These results demonstrate that RuO$_{2}$ is a typical semimetal, rather than an altermagnet.

cond-mat.mtrl-sci↗
arXiv2024

Scaling Behavior of Magnetoresistance and Hall Resistivity in Altermagnet CrSb

The discovery of altermagnet (AM) marks a significant advancement in magnetic materials, combining characteristics of both ferromagnetism and antiferromagnetism. In this Letter, we focus on CrSb, which has been verified to be an AM and to exhibit substantial spin splitting near the Fermi level. After successfully growing high-quality CrSb single crystals, we performed comprehensive magnetization, magnetoresistance (MR), and Hall resistivity measurements, along with the electronic structure, and Fermi surface (FS) calculations, as well as the magneto-transport property numerical simulations. An antiferromagnetic transition occurring at $T_{N}$ = 712 K was reconfirmed. It was found that both experimental MR and Hall resistivity are consistent with the numerical simulation results, and exhibit obvious scaling behavior. The nonlinear Hall resistivity is due to its multi-band structure, rather than an anomalous Hall effect (AHE). Especially, the scaling behavior in Hall resistivity is first observed within an AM material. These findings demonstrate that the magneto-transport properties in CrSb originate from the intrinsic electronic structure and are dominated by the Lorentz force.

cond-mat.mtrl-sci↗
arXiv2024

A numerical method for designing topological superconductivity induced by s-wave pairing

Topological superconductors have garnered significant attention due to their potential for realizing topological quantum computation. However, a universal computational tool based on first-principles calculations for predicting topological superconductivity has not yet been fully developed, posing substantial challenges in identifying topological superconducting materials. In this paper, we present a numerical method to characterize the superconducting spectrum and topological invariants of two-dimensional (2D) slab systems using first-principles calculations, implemented in the open-source software WannierTools. To more accurately model the superconducting proximity effect, we integrate an SC pairing decay module into the program. Our approach can be applied to classical superconductor-topological insulator (SC-TI) heterostructures, SC-semiconductor heterostructures, and intrinsic topological superconductors. The program's validity is demonstrated using the topological crystal insulator SnTe, the Rashba semiconductor InSb, and the superconductor NbSe2 as examples. We anticipate that this tool will accelerate the discovery of topological superconductor candidates.

cond-mat.supr-con↗
arXiv2024

Universal Moiré-Model-Building Method without Fitting: Application to Twisted MoTe$_2$ and WSe$_2$

We develop a comprehensive method to construct analytical continuum models for moiré systems directly from first-principle calculations without any parameter fitting. The core idea of this method is to interpret the terms in the continuum model as a basis, allowing us to determine model parameters as coefficients of this basis through Gram-Schmidt orthogonalization. We apply our method to twisted MoTe$_2$ and WSe$_2$ with twist angles ranging from 2.13$^\circ$ to 3.89$^\circ$, producing continuum models that exhibit excellent agreement with both energy bands and wavefunctions obtained from first-principles calculations. We further propose a strategy to integrate out the higher-energy degrees of freedom to reduce the number of the parameters in the model without sacrificing the accuracy for low-energy bands. Our findings reveal that decreasing twist angles typically need an increasing number of harmonics in the moiré potentials to accurately replicate first-principles results. We provide parameter values for all derived continuum models, facilitating further robust many-body calculations. Our approach is general and applicable to any commensurate moiré materials accessible by first-principles calculations.

cond-mat.mes-hall↗
arXiv2024

Probing band topology in ABAB and ABBA stacked twisted double bilayer graphene

Twisted graphene moire superlattice has been demonstrated as an exotic platform for investigating correlated states and nontrivial topology. Among the moire family, twisted double bilayer graphene (TDBG) is a tunable flat band system expected to show stacking-dependent topological properties. However, electron correlations and the band topology are usually intertwined in the flat band limit, rendering the unique topological property due to stacking still elusive. Focusing on a large-angle TDBG with weak electron correlations, here we probe the Landau level (LL) spectra in two differently stacked TDBG, i.e. ABBA- and ABAB-TDBG, to unveil their distinct topological properties. For ABBA-TDBG, we observe non-trivial topology at zero electric displacement filed, evident from both the emergence of Chern bands from half fillings and the closure of gap at CNP above a critical magnetic field. For ABAB-TDBG, by contrast, we find that the moire band is topologically trivial, supported by the absence of LLs from half fillings and the persistence of the gap at CNP above the critical magnetic fields. In addition, we also observe an evolution of the trivial-to-nontrivial topological transition at finite D fields, confirmed by the emerged Landau fans originating from quarter filling v = 1. Our result demonstrates, for the first time, the unique stacking-dependent topology in TDBG, offering a promising avenue for future investigations on topological states in correlated systems.

cond-mat.mes-hall↗
arXiv2024

Excitonic Instability in Ta2Pd3Te5 Monolayer

By systematic theoretical calculations, we have revealed an excitonic insulator (EI) in the Ta2Pd3Te5 monolayer. The bulk Ta2Pd3Te5 is a van der Waals (vdW) layered compound, whereas the vdW layer can be obtained through exfoliation or molecular-beam epitaxy. First-principles calculations show that the monolayer is a nearly zero-gap semiconductor with the modified Becke-Johnson functional. Due to the same symmetry of the band-edge states, the two-dimensional polarization $α_{2D}$ would be finite as the band gap goes to zero, allowing for an EI state in the compound. Using the first-principles many-body perturbation theory, the GW plus Bethe-Salpeter equation calculation reveals that the exciton binding energy is larger than the single-particle band gap, indicating the excitonic instability. The computed phonon spectrum suggests that the monolayer is dynamically stable without lattice distortion. Our findings suggest that the Ta2Pd3Te5 monolayer is an excitonic insulator without structural distortion.

cond-mat.mtrl-sci↗
arXiv2024

Majorana corner modes in unconventional monolayers of the 1T-PtSe2 family

In this work, we propose that Majorana zero modes can be realized at the corners of the two-dimensional unconventional insulator. We demonstrate that 1T-PtSe2 is a symmetry indicator-free (SI-free) unconventional insulator, originating from orbital hybridization between Pt $d$ and Se $p_{x,y}$ states. The kind of SI-free unconventionality has no symmetry eigenvalue indication. Instead, it is diagnosed directly by the Wannier charge centers by using the one-dimensional Wilson loop method. The obstructed edge states exhibit strong anisotropy and large Rashba splitting. By introducing superconducting proximity and an external magnetic field, the Majorana corner modes can be obtained in the 1T-PtSe2 monolayer. In the end, we construct a two-Bernevig-Hughes-Zhang model with anisotropy to capture the Majorana physics.

cond-mat.mtrl-sci↗
arXiv2024

Observation of surface Fermi arcs in altermagnetic Weyl semimetal CrSb

As a special type of collinear antiferromagnetism (AFM), altermagnetism has garnered significant research interest recently. Altermagnets exhibit broken parity-time symmetry and zero net magnetization in real space, leading to substantial band splitting in momentum space even in the absence of spin-orbit coupling. Meanwhile, parity-time symmetry breaking always induce nontrivial band topology such as Weyl nodes. While Weyl semimetal states and nodal lines have been theoretically proposed in altermagnets, rare reports of experimental observation have been made up to this point. Using ARPES and first-principles calculations, we systematically studied the electronic structure of the room-temperature altermagnet candidate CrSb. At generic locations in momentum space, we clearly observed band spin splitting. Furthermore, we identified discrete surface Fermi arcs on the (100) cleaved side surface close to the Fermi level originating from bulk band topology. Our results imply that CrSb contains interesting nontrivial topological Weyl physics, in addition to being an excellent room temperature altermagnet.

cond-mat.mtrl-sci↗
arXiv2024

The inadequacy of the $ρ$-T curve for phase transitions in the presence of magnetic fields

The $ρ(T)$ curve is traditionally employed to discern metallic, semiconductor, and insulating behaviors in materials, with any deviations often interpreted as indicative of phase transitions. However, does this interpretation hold under the influence of a magnetic field? Our research addresses this critical question by reevaluating the $ρ(T)$ curve in the presence of magnetic field. We uncover that metal-insulator shifts and reentrant metallic states may not indicate true phase transitions but rather originate from the scaling behavior of magnetoresistance, influenced by magnetic field and temperature through a power-law dependence. Employing advanced first-principles calculations and the Boltzmann method, we analyzed the magnetoresistance of SiP$_2$ and NbP across a range of conditions, successfully explaining not only the reentrant behavior observed in experiments but also resolving the discrepancies in magnetoresistance behavior reported by different research groups. These findings challenge the conventional use of the $ρ(T)$ curve as a straightforward indicator of phase transitions under magnetic conditions, highlighting the essential need to exclude typical magnetoresistance effects due to the Lorentz force before confirming such transitions. This novel insight reshapes our understanding of complex material properties in magnetic fields and sets a new precedent for the interpretation of transport phenomena in condensed matter physics.

cond-mat.mtrl-sci↗
arXiv2024

Topological Superconductivity in Monolayer T$_{\textrm{d}}$-MoTe$_2$

Topological superconductivity has attracted significant attention due to its potential applications in quantum computation, but its experimental realization remains challenging. Recently, monolayer T$_{\textrm{d}}$-MoTe$_2$ was observed to exhibit gate tunable superconductivity, and its in-plane upper critical field exceeds the Pauli limit. Here, we show that an in-plane magnetic field beyond the Pauli limit can drive the superconducting monolayer T$_{\textrm{d}}$-MoTe$_2$ into a topological superconductor. The topological superconductivity arises from the interplay between the in-plane Zeeman coupling and the unique \emph{Ising plus in-plane SOC} in the monolayer T$_{\textrm{d}}$-MoTe$_2$. The \emph{Ising plus in-plane SOC} plays the essential role to enable the effective $p_x+ip_y$ pairing. Importantly, as the essential \emph{Ising plus in-plane SOC} in the monolayer T$_{\textrm{d}}$-MoTe$_2$ is generated by an in-plane polar field, our proposal demonstrates that applying an in-plane magnetic field to a gate tunable 2D superconductor with an in-plane polar axis is a feasible way to realize topological superconductivity.

cond-mat.supr-con↗
arXiv2024

Observation of dichotomic field-tunable electronic structure in twisted monolayer-bilayer graphene

Twisted bilayer graphene (tBLG) provides a fascinating platform for engineering flat bands and inducing correlated phenomena. By designing the stacking architecture of graphene layers, twisted multilayer graphene can exhibit different symmetries with rich tunability. For example, in twisted monolayer-bilayer graphene (tMBG) which breaks the C2z symmetry, transport measurements reveal an asymmetric phase diagram under an out-of-plane electric field, exhibiting correlated insulating state and ferromagnetic state respectively when reversing the field direction. Revealing how the electronic structure evolves with electric field is critical for providing a better understanding of such asymmetric field-tunable properties. Here we report the experimental observation of field-tunable dichotomic electronic structure of tMBG by nanospot angle-resolved photoemission spectroscopy (NanoARPES) with operando gating. Interestingly, selective enhancement of the relative spectral weight contributions from monolayer and bilayer graphene is observed when switching the polarity of the bias voltage. Combining experimental results with theoretical calculations, the origin of such field-tunable electronic structure, resembling either tBLG or twisted double-bilayer graphene (tDBG), is attributed to the selectively enhanced contribution from different stacking graphene layers with a strong electron-hole asymmetry. Our work provides electronic structure insights for understanding the rich field-tunable physics of tMBG.

cond-mat.mes-hall↗
arXiv2024

Superconductivity in unconventional metals

Based on first-principles calculations, we demonstrate that 1H/2H-phase transition metal dichalcogenides MX2 (M=Nb,Ta; X=S,Se,Te) are unconventional metals, which have an empty-site band of $A_1'@1e$ elementary band representation at the Fermi level. The computed phonon dispersions indicate the stability of the system at high temperatures, while the presence of the soft phonon mode suggests a phase transition to the charge density wave state at low temperatures. Based on the Bardeen-Cooper-Schrieffer theory and computed electron-phonon coupling, our calculations show that the superconductivity (SC) in NbSe2 is mainly attributed to the soft phonon mode due to the half filling of the empty-site band. Accordingly, the SC has been predicted in unconventional metals TaNS monolayer and 2H-TaN2 bulk with computed $T_C=$ 10 K and 26 K respectively. These results demonstrate that the unconventional metals with partial filling of the empty-site band offer an attractive platform to search for superconductors.

cond-mat.mtrl-sci↗
arXiv2024

First-principles methodology for studying magnetotransport in narrow-gap semiconductors: an application to Zirconium Pentatelluride ZrTe5

The origin of anomalous resistivity peak and accompanied sign reversal of Hall resistivity of ZrTe$_5$ has been under debate for a long time. Although various theoretical models have been proposed to account for these intriguing transport properties, a systematic study from first principles view is still lacking. In this work, we present a first principles calculation combined with Boltzmann transport theory to investigate the transport properties in narrow-gap semiconductors at different temperatures and doping densities within the relaxation time approximation. Regarding the sensitive temperature-dependent chemical potential and relaxation time of semiconductors, we take proper approximation to simulate these two variables, and then comprehensively study the transport properties of ZrTe$_5$ both in the absence and presence of an applied magnetic field. Without introducing topological phases and correlation interactions, we qualitatively reproduced crucial features observed in experiments, including zero-field resistivity anomaly, nonlinear Hall resistivity with sign reversal, and non-saturating magnetoresistance at high temperatures. Our calculation allows a systematic interpretation of the observed properties in terms of multi-carrier and Fermi surface geometry. Our method can be extended to other narrow-gap semiconductors and further pave the way to explore interesting and novel transport properties of this field.

cond-mat.mtrl-sci↗
arXiv2023

VASP2KP: kp models and Lande g-factors from ab initio calculations

The $k\cdot p$ method is significant in condensed matter physics for the compact and analytical Hamiltonian. In the presence of magnetic field, it is described by the effective Zeeman's coupling Hamiltonian with Landé $ g $-factors. Here, we develop an open-source package VASP2KP (including two parts: vasp2mat and mat2kp) to compute $k\cdot p$ parameters and Landé $g$-factors directly from the wavefunctions provided by the density functional theory (DFT) as implemented in Vienna ab initio Simulation Package (VASP). First, we develop a VASP patch vasp2mat to compute matrix representations of the generalized momentum operator $ \mathbf{\hatπ}=\mathbf{\hat{p}}+\frac{1}{2mc^2}\left(\mathbf{\hat{s}}\times\nabla V(\mathbf{r})\right) $, spin operator $\mathbf{\hat{s}}$, time reversal operator $\hat{T}$ and crystalline symmetry operators $\hat{R}$ on the DFT wavefunctions. Second, we develop a python code mat2kp to obtain the unitary transformation $U$ that rotates the degenerate DFT basis towards the standard basis, and then automatically compute the $k\cdot p$ parameters and $g$-factors. The theory and the methodology behind VASP2KP are described in detail. The matrix elements of the operators are derived comprehensively and computed correctly within the projector augmented wave method. We apply this package to some materials, e.g., Bi$_2$Se$_3$, Na$_3$Bi, Te, InAs and 1H-TMD monolayers. The obtained effective model's dispersions are in good agreement with the DFT data around the specific wave vector, and the $g$-factors are consistent with experimental data. The VASP2KP package is available at https://github.com/zjwang11/VASP2KP.

cond-mat.mtrl-sci↗
arXiv2023

Moiré Fractional Chern Insulators II: First-principles Calculations and Continuum Models of Rhombohedral Graphene Superlattices

The experimental discovery of fractional Chern insulators (FCIs) in rhombohedral pentalayer graphene twisted on hexagonal boron nitride (hBN) has preceded theoretical prediction. Supported by large-scale first principles relaxation calculations at the experimental twist angle of $0.77^\circ$, we obtain an accurate continuum model of $n=3,4,5,6,7$ layer rhombohedral graphene-hBN moiré systems. Focusing on the pentalayer case, we analytically explain the robust $|C|=0,5$ Chern numbers seen in the low-energy single-particle bands and their flattening with displacement field, making use of a minimal two-flavor continuum Hamiltonian derived from the full model. We then predict nonzero valley Chern numbers at the $ν= -4,0$ insulators observed in experiment. Our analysis makes clear the importance of displacement field and the moiré potential in producing localized "heavy fermion" charge density in the top valence band, in addition to the nearly free conduction band. Lastly, we study doubly aligned devices as additional platforms for moiré FCIs with higher Chern number bands.

cond-mat.mes-hall↗
arXiv2023

Moiré Fractional Chern Insulators I: First-principles calculations and Continuum Models of Twisted Bilayer MoTe$_2$

Recent experiments observed fractional Chern insulators (FCI) in twisted bilayer MoTe$_2$ at zero magnetic field, yet even the single-particle model of this material is controversial, leading to unreliable predictions of the experimental phase diagram as discussed in [Yu et al., 2023]. In this light, we revisit the single-particle model of twisted bilayer MoTe$_2$. Utilizing large-scale density functional theory, we calculate the band structure of twisted AA-stacked bilayer MoTe$_2$ at various twist angles relevant to experiment. We find that a band inversion occurs near $4.41^\circ$ between the second and third bands. Our ab initio band structure is in qualitative agreement with [Wang et al., 2023], but shows important differences in the remote bands and in the $Γ$ valley. We incorporate two higher harmonic terms into the continuum model to capture the highest 3 valence bands per valley. We confirm that the two highest valence bands per valley have opposite Chern numbers with $|C|=1$ for small angles, and also use our model to predict a variety of Chern states in the remote bands accessible by displacement field. Finally, we perform DFT calculations and build models for the AB stacking configuration. Our work serves as a foundation for accurate determination of the correlated phases in twisted bilayer MoTe$_2$.

cond-mat.mes-hall↗
arXiv2023

Intrinsic and tunable quantum anomalous Hall effect and magnetic topological phases in XYBi2Te5

By first-principles calculations, we study the magnetic and topological properties of XYBi2Te5-family (X, Y = Mn, Ni, V, Eu) compounds. The strongly coupled double magnetic atom-layers can significantly enhance the magnetic ordering temperature while keeping the topologically nontrivial properties. Particularly, NiVBi2Te5 is found to be a magnetic Weyl semimetal in bulk and a Chern insulator in thin film with both the Curie temperature (~150 K) and full gap well above 77 K. Ni2Bi2Te5, MnNiBi2Te5, NiVBi2Te5 and NiEuBi2Te5 exhibits intrinsic dynamic axion state. Among them, MnNiBi2Te5 has a Neel temperature over 200 K and Ni2Bi2Te5 even demonstrates antiferromagnetic order above room temperature. These results indicate an approach to realize high temperature quantum anomalous Hall effect and other topological quantum effects for practical applications.

cond-mat.mtrl-sci↗
arXiv2023

Gate-tunable multiband transport in ZrTe5 thin devices

Interest in ZrTe5 has been reinvigorated in recent years owing to its potential for hosting versatile topological electronic states and intriguing experimental discoveries. However, the mechanism of many of its unusual transport behaviors remains controversial, for example, the characteristic peak in the temperature-dependent resistivity and the anomalous Hall effect. Here, through employing a clean dry-transfer fabrication method under inert environment, we successfully obtain high-quality ZrTe5 thin devices that exhibit clear dual-gate tunability and ambipolar field effects. Such devices allow us to systematically study the resistance peak as well as the Hall effect at various doping densities and temperatures, revealing the contribution from electron-hole asymmetry and multiple-carrier transport. By comparing with theoretical calculations, we suggest a simplified semiclassical two-band model to explain the experimental observations. Our work helps to resolve the long-standing puzzles on ZrTe5 and could potentially pave the way for realizing novel topological states in the two-dimensional limit.

cond-mat.mes-hall↗