arXiv subjects

Z. F. Wang

Publications and source records attributed to Z. F. Wang.

At least 19 recordsLinked to original sources

arXiv2025

Intrinsic Moiré Higher-Order Topology Beyond Effective Moiré Lattice Models

Moiré superlattices provide a compelling platform for exploring exotic correlated physics. Electronic interference within these systems often results in flat bands with localized electrons, which are typically described by effective moiré lattice models. While conventional models treat moiré sites as indivisible, analogous to atoms in a crystal, this picture overlooks a crucial distinction: unlike a true atom, a moiré site is composed of tens to thousands of atoms and is therefore spatially divisible. Here, we introduce a universal mechanism rooted in this spatial divisibility to create topological boundary states in moiré materials. Through tight-binding and density functional theory calculations, we demonstrate that cutting a moiré site with a physical boundary induces bulk topological polarization, generating robust boundary states with fractional charges. We further show that when the net edge polarization is canceled, this mechanism drives the system into an intrinsic moiré higher-order topological insulator (mHOTI) phase. As a concrete realization, we predict that twisted bilayer tungsten disulfide ($WS_2$) is a robust mHOTI with experimentally detectable corner states when its boundaries cut through moiré hole sites. Our findings generalize the theoretical framework of moiré higher-order topology, highlight the critical role of edge terminations, and suggest new opportunities for realizing correlated HOTIs and higher-order superconductivity in moiré platforms.

cond-mat.mes-hall↗

arXiv2024

Chirality-2 fermion induced anti-Klein tunneling in 2D checkerboard lattice

The quantum tunneling effect in the two-dimensional (2D) checkerboard lattice is investigated. By analyzing the pseudospin texture of the states in a 2D checkerboard lattice based on the low-energy effective Hamiltonian, we find that this system has a chiral symmetry with chirality equal to 2. Although compared to regular chiral fermions, its pseudospin orientation does not vary uniformly. This suggests that the perfect reflection chiral tunneling, also known as the anti-Klein tunneling, is expected to appear in checkerboard lattice as well. In order to verify the conjecture, we calculate the transmission probability and find that normally incident electron states can be perfectly reflected by the barrier with hole states inside, and vice versa. Furthermore, we also numerically calculate the tunneling conductance of the checkerboard nanotube using the recursive Green's function method. The results show that a perfect on-off ratio can be achieved by confining the energy of the incident states within a certain range. It also suggests that, by tuning the barrier, the checkerboard nanotube is able to work as a perfect ``band filter" or ``tunneling field effect transistor", which transmits electrons selectively with respect to the pseudospin of the incident electrons.

cond-mat.mes-hall↗

arXiv2023

Distributed sequential federated learning

The analysis of data stored in multiple sites has become more popular, raising new concerns about the security of data storage and communication. Federated learning, which does not require centralizing data, is a common approach to preventing heavy data transportation, securing valued data, and protecting personal information protection. Therefore, determining how to aggregate the information obtained from the analysis of data in separate local sites has become an important statistical issue. The commonly used averaging methods may not be suitable due to data nonhomogeneity and incomparable results among individual sites, and applying them may result in the loss of information obtained from the individual analyses. Using a sequential method in federated learning with distributed computing can facilitate the integration and accelerate the analysis process. We develop a data-driven method for efficiently and effectively aggregating valued information by analyzing local data without encountering potential issues such as information security and heavy transportation due to data communication. In addition, the proposed method can preserve the properties of classical sequential adaptive design, such as data-driven sample size and estimation precision when applied to generalized linear models. We use numerical studies of simulated data and an application to COVID-19 data collected from 32 hospitals in Mexico, to illustrate the proposed method.

stat.ML↗

arXiv2022

Ferromagnetic Negative Charge-Transfer Insulator: from Theoretical Proposal to Material Realization

Here we propose another type of ferromagnetic semiconductors: ferromagnetic negative charge-transfer insulator (FNCTI). In FNCTI, the negative charge-transfer states strongly enhance the ferromagnetic (FM) exchange interactions and the orbital hybridization gap permits the magnetic molecular orbitals as the underlying magnetic units rather than local atomic orbitals. Thus the FM exchange interactions are rather strong and decay slowly due to the large spearding of magnetic molecular orbitals. This is distinct from the superexchange mechanism where FM exchange interactions are quite weak as summarized in the well-known Goodenough-Kanamori-Anderson semi-empirical rules.Through first-principle calculations with the hybrid functional, PbO-type CrAs monolayer is mapped out to be a FNCTI, which possesses a band gap $\sim$ 0.35 eV, FM nearest-/next-nearest-neighbor exchange coupling strength $\sim$ 57/40 meV, and a high $T_c$ $\sim$ 1500 K respectively. It is believed that the existence of FNCTI validates the long-pending hypothesis by D. I. Khomskii and G. A. Sawatzky in 1997 [Solid State Commun. 102, 87 (1997)].

cond-mat.str-el↗

arXiv2021

Microscopic Theory of Superconducting Phase Diagram in Infinite-Layer Nickelates

Since the discovery of superconductivity in infinite-layer nickelates RNiO$_2$ (R=La, Pr, Nd), great research efforts have been paid to unveil its underlying superconducting mechanism. However, the physical origin of the intriguing hole-doped superconductivity phase diagram, characterized by a superconductivity dome sandwiched between two weak insulators, is still unclear. Here, we present a microscopic theory for electronic structure of nickelates from a fundamental model-based perspective. We found that the appearance of weak insulator phase in lightly and heavily hole-doped regime is dominated by Mottness and Hundness, respectively, exhibiting a unique orbital-selective doping originated from the competition of Hund interaction and crystal field splitting. Moreover, the superconducting phase can also be created in the "mixed" transition regime between Mott-insulator and Hund-induced insulator, exactly reproducing the experimentally observed superconducting phase diagram. Our findings not only demonstrate the orbital-dependent strong-correlation physics in Ni 3$d$ states, but also provide a unified understanding of superconducting phase diagram in hole-doped infinite-layer nickelates, which are distinct from the well-established paradigms in cuprates and iron pnictides.

cond-mat.str-el↗

arXiv2021

Kekule Lattice in Graphdiyne: Coexistence of Phononic and Electronic Higher-Order Band Topology

The topological physics has been extensively studied in different kinds of bosonic and fermionic systems, ranging from artificial structures to natural materials. However, the coexistence of topological phonon and electron in one single material is seldom reported. Recently, graphdiyne is proposed to be a two-dimensional (2D) electronic second-order topological insulator (SOTI). In this work, based on density-functional tight-binding calculations, we found that graphdiyne is equivalent to the Kekule lattice, also realizing a 2D phononic SOTI in both out-of-plane and in-plane modes. Depending on edge terminations, the characterized topological corner states can be either inside or outside the bulk gap, which are tunable by local corner potential. Most remarkably, a unique selectivity of space and symmetry is revealed in electron-phonon coupling between the localized phononic and electronic topological corner states. Our results not only demonstrate the phononic higher-order band topology in a real carbon material, but also provide an opportunity to investigate the interplay between phononic and electronic higher-order topological states.

cond-mat.mes-hall↗

arXiv2021

Higher-Order Topology in Monolayer FeSe

Generally, the topological corner state in two-dimensional second-order topological insulator (2D SOTI) is equivalent to the well-known domain wall state, originated from the mass-inversion between two adjacent edges with phase shift of pi. In this work, go beyond this conventional physical picture, we report a fractional mass-kink induced 2D SOTI in monolayer FeSe with canted checkerboard antiferromagnetic (AFM) order by analytic model and first-principles calculations. The canted spin associated in-plane Zeeman field can gap out the quantum spin Hall edge state of FeSe, forming a fractional mass-kink with phase shift of pi/2 at the rectangular corner, and generating an in-gap topological corner state with fractional charge of e/4. Moreover, the topological corner state is robust to local perturbation, existing in both naturally and non-naturally cleaved corners, regardless of the edge orientation. Our results not only demonstrate a material system to realize the unique 2D AFM SOTI, but also pave a new way to design the higher-order topological states from fractional mass-kink with arbitrary phase shift, which are expected to draw immediate experimental attention.

cond-mat.mes-hall↗

arXiv2021

Field-induced metal-to-insulator transition and colossal anisotropic magnetoresistance in a nearly Dirac material EuMnSb$_2$

How to realize applicably appreciated functionalities based on the coupling between charge and spin degrees of freedom is still a challenge in the field of spintronics. For example, anisotropic magnetoresistance (AMR) effect is utilized to read out the information stored by various magnetic structures, which usually originates from atomic spin-orbit coupling (SOC). However, the application of AMR in antiferromagnet-based spintronics is still hindered by rather small AMR value. Here, we discover a colossal AMR effect during the field-induced metal-to-insulator transition (MIT) in a nearly Dirac material EuMnSb$_2$ with an antiferromagnetic order of Eu$^{2+}$ moments. The colossal AMR reaches to an unprecedented value of 1.84$\times$10$^6$% at 2 K, which is four orders of magnitude larger than previously reported values in antiferromagnets. Based on density functional theory calculations, a Dirac-like band structure, which is strongly dependent on SOC, is confirmed around Y point and dominates the overall transport properties in the present sample with predominant electron-type carriers. Moreover, it is also revealed that the indirect band gap around Fermi level is dependent on the magnetic structure of Eu$^{2+}$ moments, which leads to the field-induced MIT and plays a key role on the colossal AMR effect. Finally, our present work suggests that the similar antiferromagnetic topological materials as EuMnSb$_2$, in which Dirac-like fermions is strongly modulated by SOC and antiferromagnetism, would be a fertile ground to explore applicably appreciated AMR effect.

cond-mat.mtrl-sci↗

arXiv2020

Doping dependence of electronic structure of infinite-layer NdNiO2

We investigate the electronic structure of nickelate superconductor NdNiO2 upon hole doping, by means of density-functional theory and dynamical mean-field theory. We demonstrate the strong intrinsic hybridization between strongly correlated states formed by Ni-3dx2-y2 orbital and itinerant electrons due to Nd-5d and Ni-3dz2 orbitals, producing a valence-fluctuating correlated metal as the normal state of hole-doped NdNiO2. The Hund's rule appears to play a dominating role on multi-orbital physics in the lightly doped compound, while its effect is gradually reduced by increasing the doping level. Crucially, the hole-doping leads to intricate effects on Ni-3d orbitals, such as a non-monotonic change of electron occupation in lightly doped level, and a flipping orbital configuration in the overdoped regime. Additionaly, we also map out the topology of Fermi surface at different doping levels. These findings render a preferred window to peek into electron pairing and superconductivity.

cond-mat.str-el↗

arXiv2019

Electronic and Magnetic Structure of Infinite-layer $\textrm{NdNiO}_2$: Trace of Antiferromagnetic Metal

The recent discovery of Sr-doped infinite-layer nickelate $\textrm{NdNiO}_2$ [D. Li et al. Nature 572, 624 (2019)] offers an exciting platform for investigating unconventional superconductivity in nickelatebased compounds. In this work, we present a first-principles calculations for the electronic and magnetic properties of undoped parent $\textrm{NdNiO}_2$. Intriguingly, we found that: 1) the paramagnetic phase has complex Fermi pockets with 3D characters near the Fermi level; 2) by including electronelectron interactions, 3d-electrons of Ni tend to form $(π, π, π)$ antiferromagnetic ordering at low temperatures; 3) with moderate interaction strength, 5d-electrons of Nd contribute small Fermi pockets that could weaken the magnetic order akin to the self-doping effect. Our results provide a plausible interpretation for the experimentally observed resistivity minimum and Hall coefficient drop. Moreover, we elucidate that antiferromagnetic ordering in $\textrm{NdNiO}_2$ is relatively weak, arising from the small exchange coupling between 3d-electrons of Niand also hybridization with 5d-electrons of Nd.

cond-mat.str-el↗

arXiv2018

Superconductivity in the metastable 1T' and 1T''' phases of MoS$_2$ crystals

Transition-metal dichalcogenides open novel opportunities for the exploration of exciting new physics and devices. As a representative system, 2H-MoS$_2$ has been extensively investigated owing to its unique band structure with a large band gap, degenerate valleys and non-zero Berry curvature. However, experimental studies of metastable 1T polytypes have been a challenge for a long time, and electronic properties are obscure due to the inaccessibility of single phase without the coexistence of 1T', 1T'' and 1T''' lattice structures, which hinder the broad applications of MoS$_2$ in future nanodevices and optoelectronic devices. Using ${K_x(H_2O)_yMoS_2}$ as the precursor, we have successfully obtained high-quality layered crystals of the metastable 1T'''-MoS$_2$ with $\sqrt{3}a\times\sqrt{3}a$ superstructure and metastable 1T'-MoS$_2$ with a$\times$2a superstructure, as evidenced by structural characterizations through scanning tunneling microscopy, Raman spectroscopy and X-ray diffraction. It is found that the metastable 1T'-MoS$_2$ is a superconductor with onset transition temperature (${T_c}$) of 4.2 K, while the metastable 1 T'''-MoS$_2$ shows either superconductivity with Tc of 5.3 K or insulating behavior, which strongly depends on the synthesis procedure. Both of the metastable polytypes of MoS$_2$ crystals can be transformed to the stable 2H phase with mild annealing at about 70 $^{\circ}$C in He atmosphere. These findings provide pivotal information on the atomic configurations and physical properties of 1T polytypes of MoS$_2$.

cond-mat.supr-con↗

arXiv2018

Two-dimensional Penta-Pt2N4: an ideal material for nanoelectronics

Since the discovery of graphene, two-dimensional (2D) materials have paved a new routine for designing high-performance nanoelectronic devices. To facilitate the device applications, there are three key requirements for a material: sizeable band gap, high carrier mobility and robust environmental stability. However, for the hottest 2D materials studied in recent years, graphene is gapless, transition metal dichalcogenides have low carrier mobility, and black phosphorene is environmentally sensitive. So far, these three characteristics can seldom be satisfied in one single material. Therefore, it becomes a great challenge for finding an ideal 2D material to overcome such a limitation. In this work, we theoretically predict a novel planar 2D material: Penta-Pt2N4, which are designed by the fantastic Cario pentagonal tiling as well as the rare nitrogen double bond. Most significantly, the 2D Penta-Pt2N4 exhibits excellent intrinsic properties, including large direct band gap up to 1.51 eV, high carrier mobility up to 105 cm2V-1s-1, giant Young's module up to 0.70 TPa, and robust dynamic, thermal and chemical stability. Moreover, Penta-Pt2N4 is a global minimal with PtN2 stoichiometry in 2D, so we also propose a CVD/MBE scheme to enable its experimental synthesis. We envision that the 2D Penta-Pt2N4 may find a wide application for future nanoelectronics.

cond-mat.mtrl-sci↗

arXiv2018

Magnetic-field enhanced high-thermoelectric performance in topological Dirac semimetal Cd$_3$As$_2$ crystal

Thermoelectric materials can be used to convert heat to electric power through the Seebeck effect. We study magneto-thermoelectric figure of merit (ZT) in three-dimensional Dirac semimetal Cd$_3$As$_2$ crystal. It is found that enhancement of power factor and reduction of thermal conductivity can be realized at the same time through magnetic field although magnetoresistivity is greatly increased. ZT can be highly enhanced from 0.17 to 1.1 by more than six times around 350 K under a perpendicular magnetic field of 7 Tesla. The huge enhancement of ZT by magnetic field arises from the linear Dirac band with large Fermi velocity and the large electric thermal conductivity in Cd$_3$As$_2$. Our work paves a new way to greatly enhance the thermoelectric performance in the quantum topological materials.

cond-mat.mtrl-sci↗

arXiv2015

Formation of Ideal Rashba States on Layered Semiconductor Surfaces Steered by Strain Engineering

Spin splitting of Rashba states in two-dimensional electron system provides a promising mechanism of spin manipulation for spintronics applications. However, Rashba states realized experimentally to date are often outnumbered by spin-degenerated substrate states at the same energy range, hindering their practical applications. Here, by density functional theory calculation, we show that Au one monolayer film deposition on a layered semiconductor surface beta-InSe(0001) can possess "ideal" Rashba states with large spin splitting, which are completely situated inside the large band gap of the substrate. The position of the Rashba bands can be tuned over a wide range with respect to the substrate band edges by experimentally accessible strain. Furthermore, our nonequilibrium Green's function transport calculation shows that this system may give rise to the long-sought strong current modulation when made into a device of Datta-Das transistor. Similar systems may be identified with other metal ultrathin films and layered semiconductor substrates to realize ideal Rashba states.

cond-mat.mtrl-sci↗

arXiv2015

Engineering electronic structure of a 2D topological insulator Bi(111) bilayer on Sb nanofilms by quantum confinement effect

We report on fabrication of a two-dimensional topological insulator-Bi(111) bilayer on Sb nanofilms via a sequential molecular beam epitaxy (MBE) growth technique. Our angle-resolved photoemission measurements demonstrate the evolution of the electronic band structure of the heterostructure as a function of the film thickness and reveal the existence of a two-dimensional spinful massless electron gas within the top Bi bilayer. Interestingly, Our first-principles calculation extrapolating the observed band structure shows that, by tuning down the thickness of the supporting Sb films into the quantum dimension regime, a pair of isolated topological edge states emerges in a partial energy gap at 0.32 eV above the Fermi level as a consequence of quantum confinement effect. Our results and methodology of fabricating nanoscale heterostructures establish the Bi bilayer/Sb heterostructure as a platform of great potential for both ultralow-energy-cost electronics and surface-based spintronics.

cond-mat.mes-hall↗

arXiv2014

Orbit- and Atom-Resolved Spin Textures of Intrinsic, Extrinsic and Hybridized Dirac Cone States

Combining first-principles calculations and spin- and angle-resolved photoemission spectroscopy measurements, we identify the helical spin textures for three different Dirac cone states in the interfaced systems of a 2D topological insulator (TI) of Bi(111) bilayer and a 3D TI Bi2Se3 or Bi2Te3. The spin texture is found to be the same for the intrinsic Dirac cone of Bi2Se3 or Bi2Te3 surface state, the extrinsic Dirac cone of Bi bilayer state induced by Rashba effect, and the hybridized Dirac cone between the former two states. Further orbit- and atom-resolved analysis shows that s and pz orbits have a clockwise (counterclockwise) spin rotation tangent to the iso-energy contour of upper (lower) Dirac cone, while px and py orbits have an additional radial spin component. The Dirac cone states may reside on different atomic layers, but have the same spin texture. Our results suggest that the unique spin texture of Dirac cone states is a signature property of spin-orbit coupling, independent of topology.

cond-mat.mtrl-sci↗

arXiv2014

Giant Rashba-Spin Splitting of Bi(111) Bilayer on Large Band Gap $β-$In$_2$Se$_3$

Experimentally it is still challenging to epitaxially grow Bi(111) bilayer (BL) on conventional semiconductor substrate. Here, we propose a substrate of $β-$In$_2$Se$_3$(0001) with van der Waals like cleavage and large band gap of 1.2~eV. We have investigated the electronic structure of BL on one quintuple-layer (QL) $β-$In$_2$Se$_3$(0001) using density functional theory calculation. It is found that the intermediate hybridization between BL and one QL $β-$In$_2$Se$_3$(0001) results in the formation of bands with giant Rashba spin splitting in the large band gap of the substrate. Furthermore the Rashba parameter $α_R$ can be increased significantly by tensile strain of substrate. Our findings provide a good candidate substrate for BL growth to experimentally realize spin splitting Rashba states with insignificant effect of spin degenerate states from the substrate.

cond-mat.mtrl-sci↗

arXiv2014

Tuning Transport Properties of Topological Edge States of Bi(111) Bilayer Film by Edge Adsorption

Based on first-principles and tight-binding calculations, we report that the transport properties of topological edge states of zigzag Bi(111) nanoribbon can be significantly tuned by H edge adsorption. The Fermi velocity is increased by one order of magnitude, as the Dirac point is moved from Brillouin zone boundary to Brillouin zone center and the real-space distribution of Dirac states are made twice more delocalized. These intriguing changes are explained by an orbital filtering effect of edge H atoms, which removes certain components of $p$ orbits of edge Bi atoms that reshapes the topological edge states. In addition, the spin texture of the Dirac states is also modified, which is described by introducing an effective Hamiltonian. Our findings not only are of fundamental interest but also have practical implications in potential applications of topological insulators.

cond-mat.mtrl-sci↗