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Hongming Weng

Publications and source records attributed to Hongming Weng.

At least 73 records · Page 4Linked to original sources
arXiv2024

Chiral Spin-Liquid-Like State in Pyrochlore Iridate Thin Films

The pyrochlore iridates have become ideal platforms to unravel fascinating correlated and topolog?ical phenomena that stem from the intricate interplay among strong spin-orbit coupling, electronic correlations, lattice with geometric frustration, and itinerancy of the 5d electrons. The all-in-all?out antiferromagnetic state, commonly considered as the magnetic ground state, can be dramatically altered in reduced dimensionality, leading to exotic or hidden quantum states inaccessible in bulk. Here, by means of magnetotransport, resonant elastic and inelastic x-ray scattering experiments, we discover an emergent quantum disordered state in (111) Y2Ir2O7 thin films (thickness less than 30 nm) per?sisting down to 5 K, characterized by dispersionless magnetic excitations. The anomalous Hall effect observed below an onset temperature near 135 K corroborates the presence of chiral short-range spin configurations expressed in non-zero scalar spin chirality, breaking the macroscopic time-reversal symmetry. The origin of this chiral state is ascribed to the restoration of magnetic frustration on the pyrochlore lattice in lower dimensionality, where the competing exchange interactions together with enhanced quantum fluctuations suppress any long-range order and trigger spin-liquid-like behavior with degenerate ground-state manifold.

cond-mat.str-el↗
arXiv2024

Training-set-free two-stage deep learning for spectroscopic data de-noising

De-noising is a prominent step in the spectra post-processing procedure. Previous machine learning-based methods are fast but mostly based on supervised learning and require a training set that may be typically expensive in real experimental measurements. Unsupervised learning-based algorithms are slow and require many iterations to achieve convergence. Here, we bridge this gap by proposing a training-set-free two-stage deep learning method. We show that the fuzzy fixed input in previous methods can be improved by introducing an adaptive prior. Combined with more advanced optimization techniques, our approach can achieve five times acceleration compared to previous work. Theoretically, we study the landscape of a corresponding non-convex linear problem, and our results indicates that this problem has benign geometry for first-order algorithms to converge.

cond-mat.mtrl-sci↗
arXiv2024

Anisotropic magnetism and band evolution induced by ferromagnetic phase transition in titanium-based kagome ferromagnet SmTi3Bi4

Kagome magnets with diverse topological quantum responses are crucial for next-generation topological engineering. The anisotropic magnetism and band evolution induced by ferromagnetic phase transition (FMPT) is reported in a newly discovered titanium-based kagome ferromagnet S mTi3 Bi4, which features a distorted Ti kagome lattice and S m atomic zig-zag chains. Temperature-dependent resistivity, heat capacity, and magnetic susceptibility reveal a ferromagnetic ordering temperature Tc of 23.2 K. A large magnetic anisotropy, observed by applying the magnetic field along three crystallographic axes, identifies the b axis as the easy axis. Angle-resolved photoemission spectroscopy with first-principles calculations unveils the characteristic kagome motif, including the Dirac point at the Fermi level and multiple van Hove singularities. Notably, a band splitting and gap closing attributed to FMPT is observed, originating from the exchange coupling between S m 4 f local moments and itinerant electrons of the kagome Ti atoms, as well as the time-reversal symmetry breaking induced by the long-range ferromagnetic order. Considering the large in-plane magnetization and the evolution of electronic structure under the influence of ferromagnetic ordering, such materials promise to be a new platform for exploring the intricate electronic properties and magnetic phases based on the kagome lattice.

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↗
arXiv2024

On the Theory of Solid-State Harmonic Generation Governed by Crystal Symmetry

The solid-state harmonic generation (SSHG) derives from photocurrent coherence. The crystal symmetry, including point-group symmetry and time-reversal symmetry, constrains the amplitude and phase of the photocurrent, thus manipulates the coherent processes in SSHG. We revisit the expression of photocurrent under the electric dipole approximation and give an unambiguous picture of non-equilibrium dynamics of photocarriers on laser-dressed effective bands. In addition to the dynamical phase, we reveal the indispensable roles of the phase difference of transition dipole moments and the phase induced by shift vector in the photocurrent coherence. Microscopic mechanism of the selection rule, orientation dependence, polarization characteristics, time-frequency analysis and ellipticity dependence of harmonics governed by symmetries is uniformly clarified in our theoretical framework. This work integrates non-equilibrium electronic dynamics of condensed matter in strong laser fields, and paves a way to explore more nonlinear optical phenomena governed by crystal symmetry.

physics.optics↗
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

Discovery of a Single-Band Mott Insulator in a van der Waals Flat-Band Compound

The Mott insulator provides an excellent foundation for exploring a wide range of strongly correlated physical phenomena, such as high-temperature superconductivity, quantum spin liquid, and colossal magnetoresistance. A Mott insulator with the simplest degree of freedom is an ideal and highly desirable system for studying the fundamental physics of Mottness. In this study, we have unambiguously identified such an anticipated Mott insulator in a van der Waals layered compound Nb3Cl8. In the high-temperature phase, where interlayer coupling is negligible, density functional theory calculations for the monolayer of Nb3Cl8 suggest a half-filled flat band at the Fermi level, whereas angle-resolved photoemission spectroscopy experiments observe a large gap. This observation is perfectly reproduced by dynamical mean-field theory calculations considering strong electron correlations, indicating a correlation-driven Mott insulator state. Since this half-filled band derived from a single 2a1 orbital is isolated from all other bands, the monolayer of Nb3Cl8 is an ideal realization of the celebrated single-band Hubbard model. Upon decreasing the temperature, the bulk system undergoes a phase transition, where structural changes significantly enhance the interlayer coupling. This results in a bonding-antibonding splitting in the Hubbard bands, while the Mott gap remains dominant. Our discovery provides a simple and seminal model system for investigating Mott physics and other emerging correlated states.

cond-mat.str-el↗
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

Magnetic-field-induced electronic instability of Weyl-like fermions in compressed black phosphorus

Revealing the role of Coulomb interaction in topological semimetals with Dirac/Weyl-like band dispersion shapes a new frontier in condensed matter physics. Topological node-line semimetals (TNLSMs), anticipated as a fertile ground for exploring electronic correlation effects due to the anisotropy associated with their node-line structure, have recently attracted considerable attention. In this study, we report an experimental observation for correlation effects in TNLSMs realized by black phosphorus (BP) under hydrostatic pressure. By performing a combination of nuclear magnetic resonance measurements and band calculations on compressed BP, a magnetic-field-induced electronic instability of Weyl-like fermions is identified under an external magnetic field parallel to the so-called nodal ring in the reciprocal space. Anomalous spin fluctuations serving as the fingerprint of electronic instability are observed at low temperatures, and they are observed to maximize at approximately 1.0 GPa. This study presents compressed BP as a realistic material platform for exploring the rich physics in strongly coupled Weyl-like fermions.

cond-mat.str-el↗
arXiv2023

Magnetic kagome materials RETi3Bi4 family with weak interlayer interactions

Kagome materials have attracted a surge of research interest recently, especially for the ones combining with magnetism, and the ones with weak interlayer interactions which can fabricate thin devices. However, kagome materials combining both characters of magnetism and weak interlayer interactions are rare. Here we investigate a new family of titanium based kagome materials RETi3Bi4 (RE = Eu, Gd and Sm). The flakes of nanometer thickness of RETi3Bi4 can be obtained by exfoliation due to the weak interlayer interactions. According to magnetic measurements, out-of-plane ferromagnetism, out-of-plane anti-ferromagnetism, and in-plane ferromagnetism are formed for RE = Eu, Gd, and Sm respectively. The magnetic orders are simple and the saturation magnetizations can be relatively large since the rare earth elements solely provide the magnetic moments. Further by angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations, the electronic structures of RETi3Bi4 are investigated. The ARPES results are consistent with the calculations, indicating the bands characteristic with kagome sublattice in RETi3Bi4. We expect these materials to be promising candidates for observation of the exotic magnetic topological phases and the related topological quantum transport studies.

cond-mat.mtrl-sci↗
arXiv2023

Tunable magnetism and electron correlation in Titanium-based Kagome metals RETi3Bi4 (RE = Yb, Pr, and Nd) by rare-earth engineering

Rare-earth engineering is an effective way to introduce and tune the magnetism in topological Kagome magnets, which has been acting as a fertile platform to investigate the quantum interactions between geometry, topology, spin, and correlation. Here we report the structure and properties of three newly discovered Titanium-based Kagome metals RETi3Bi4 (RE = Yb, Pr, and Nd) with various magnetic states. They crystalize in the orthogonal space group Fmmm (No.69), where slightly distorted Ti Kagome lattice, RE triangular lattice, Bi honeycomb and triangular lattices stack along the a axis. By changing the rare earth atoms on RE zag-zig chains, the magnetism can be tuned from nonmagnetic YbTi3Bi4 to short-range ordered PrTi3Bi4 (Tanomaly ~ 8.2 K), and finally to ferromagnetic NdTi3Bi4 (Tc ~ 8.5 K). The measurements of resistivity and specific heat capacity demonstrate an evolution of electron correlation and density of states near the Fermi level with different rare earth atoms. In-situ resistance measurements of NdTi3Bi4 under high pressure further reveal a potential relationship between the electron correlation and ferromagnetic ordering temperature. These results highlight RETi3Bi4 as another family of topological Kagome magnets to explore nontrivial band topology and exotic phases in Kagome materials.

cond-mat.str-el↗
arXiv2023

Basis-set-error-free RPA correlation energies for atoms based on the Sternheimer equation

The finite basis set errors for all-electron random-phase approximation (RPA) correlation energy calculations are analyzed for isolated atomic systems. We show that, within the resolution-of-identity (RI) RPA framework, the major source of the basis set errors is the incompleteness of the single-particle atomic orbitals used to expand the Kohn-Sham eigenstates, instead of the auxiliary basis set (ABS) to represent the density response function $χ^0$ and the bare Coulomb operator $v$. By solving the Sternheimer equation for the first-order wave function on a dense radial grid, we are able to eliminate the major error -- the incompleteness error of the single-particle atomic basis set -- for atomic RPA calculations. The error stemming from a finite ABS can be readily rendered vanishingly small by increasing the size of the ABS, or by iteratively determining the eigenmodes of the $χ^0 v$ operator. The variational property of the RI-RPA correlation energy can be further exploited to optimize the ABS in order to achieve a fast convergence of the RI-RPA correlation energy. These numerical techniques enable us to obtain basis-set-error-free RPA correlation energies for atoms, and in this work such energies for atoms from H to Kr are presented. The implications of the numerical techniques developed in the present work for addressing the basis set issue for molecules and solids are discussed.

physics.chem-ph↗
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↗
arXiv2023

Structure, physical properties, and magnetically tunable topological phases in topological semimetal EuCuBi

A single material achieving multiple topological phases can provide potential application for topological spintronics, whereas the candidate materials are very limited. Here, we report the structure, physical properties, and possible emergence of multiple topological phases in the newly discovered, air-stable EuCuBi single crystal. EuCuBi crystallizes in a hexagonal space group P63/mmc (No. 194) in ZrBeSi-type structure with an antiferromagnetic (AFM) ground state below TN = 11.2 K. There is a competition between AFM and ferromagnetic (FM) interactions below TN revealed by electrical resistivity and magnetic susceptibility measurements. With the increasing magnetic field, EuCuBi evolves from the AFM ground state with a small amount of FM component, going through two possible metamagnetic phases, finally reaches the field-induced FM phase. Based on the first-principles calculations, we demonstrate that the Dirac, Weyl, and possible mirror Chern insulator can be achieved in EuCuBi by tuning the temperature and applying magnetic field, making EuCuBi a promising candidate for exploring multiple topological phases.

cond-mat.mtrl-sci↗
arXiv2023

Magnetic bulk photovoltaic effect as a probe of magnetic structures of $EuSn_2As_2$

The bulk photovoltaic effect (BPVE) is a second-order optical process in noncentrosymmetric materials that converts the light into DC currents. BPVE is classified into shift current and injection current according to the generation mechanisms, whose dependence on the polarization of light is sensitive to the spatial and time-reversal symmetry of materials. In this work, we present a comprehensive study on the BPVE response of $EuSn_2As_2$ with different magnetic structures through symmetry analysis and first-principles calculation. We demonstrate that the interlayer antiferromagnetic (AFM) $EuSn_2As_2$ of even-layer breaks the inversion symmetry and has the second-order optical responses. Moreover, the bilayer AFM $EuSn_2As_2$ not only displays distinct BPVE responses when magnetic moments align in different directions, but also shows symmetry-related responses in two phases which have mutually perpendicular in-plane magnetic moments. Due to the dependence of BPVE responses on the polarization of light and magnetic symmetry, these magnetic structures can be distinguished by the circular polarized light with well-designed experiments. Our work demonstrates the feasibility of the BPVE response as a tool to probe the magnetic structure.

cond-mat.mtrl-sci↗
arXiv2023

Optical spectroscopy and band structure calculations of structural phase transition in the Vanadium-based kagome metal ScV$_6$Sn$_6$

In condensed matter physics, materials with kagome lattice display a range of exotic quantum states, including charge density wave (CDW), superconductivity and magnetism. Recently, the intermetallic kagome metal ScV6Sn6 was discovered to undergo a first-order structural phase transition with the formation of a root3xroot3x3 CDW at around 92 K. The bulk electronic band properties are crucial to understanding the origin of the structural phase transition. Here, we conducted an optical spectroscopy study in combination with band structure calculations across the structural transition. Our findings showed abrupt changes in the optical reflectivity/conductivity spectra as a result of the structural transition, without any observable gap formation behavior. The optical measurements and band calculations actually reveal a sudden change of the band structure after transition. It is important to note that this phase transition is of the first-order type, which distinguishes it from conventional density-wave type condensations. Our results provide an insight into the origin of the structural phase transition in this new and unique kagome lattice.

cond-mat.str-el↗
arXiv2023

The destiny of obstructed atomic insulator under correlation

The obstructed atomic insulators are insulators with both atomic limits and boundary states. In this work, we study the obstructed atomic insulators under correlation. We use the symmetry indicators by constructing many-body wavefunctions in momentum space to prove the obstruction properties in different models including the SSH chain, anisotropic square lattice model, the quadrupole insulator model and etc. We demonstrate that the obstruction properties with boundary modes persist at large $U$ where the charge freedom is well-gapped, namely, this insulator phase can smoothly connect to its Mott phase without Mott transition.

cond-mat.str-el↗