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Zhijun Wang

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Published work

54 published item(s)

preprint2026arXiv

A Data-Efficient Path to Multilingual LLMs: Language Expansion via Post-training PARAM$Δ$ Integration into Upcycled MoE

Expanding Large Language Models~(LLMs) to new languages is a costly endeavor, demanding extensive Continued Pre-Training~(CPT) and data-intensive alignment. While recent data-free merging techniques attempt to bypass alignment by fusing a multilingual CPT-enhanced model with its instruct counterpart, they are plagued by a critical trade-off: mitigating parameter conflicts to preserve original abilities inevitably dilutes new language acquisition, and vice-versa. To resolve this conflict, we introduce \method, which upcycles a dense model into a Mixture-of-Experts~(MoE) architecture, allocating different experts to different languages. Alignment ability is then transferred by grafting a MoE-expanded parameter delta~($Δ_{\text{post}}$) to the CPT-enhanced base model, bypassing the complex alignment phase. Experiments demonstrate \method's superiority even against baselines with similar FLOPs or number of parameters; it improves performance on expanded languages while effectively preserving original capabilities. We further show our approach is highly applicable across different models and Post-training deltas.

preprint2026arXiv

Majorana Zero Modes and Topological Nature in Bi2Ta3S6-family Superconductors

In this work, we report that Bi2Ta3S6-family superconductors exhibit nontrivial band topology. They possess a natural quantum-well structure consisting of alternating stacks of TaS2 and honeycomb Bi layers, which contribute superconducting and topological properties, respectively. Symmetry-based indicators $(\mathbb{Z}_4;\mathbb{Z}_{2}\mathbb{Z}_{2}\mathbb{Z}_{2})=(2;000)$ reveal that the topological nature arises entirely from the Bi layers, which belong to a quantum spin Hall phase characterized by a $p_x-p_y$ model on a honeycomb lattice. The topological zigzag (ZZ) and armchair (AC) edge states are obtained. Using VASP2KP, the in-plane $g$ factors of these topological edge states are computed from the ab initio calculations: $g_{x/y}^{\mathrm{ZZ}}=2.07/1.60$ and $g_{x/y}^{\mathrm{AC}}=0.50/0.06$. The strong anisotropy of the edge-state $g$ factors allows us to explore Majorana zero modes in the Bi monolayer on a superconductor, which can be obtained by exfoliation or molecular beam epitaxy. The relaxed structures of the Bi2Ta3Se6, Bi2Nb3S6 and Bi2Nb3Se6 are obtained. Their superconducting transition temperature $T_c$ are estimated based on the electron-phonon coupling and the McMillan formula. Furthermore, using the experimental superconducting gap $Δ$ and the computed $g$ factors, we obtain the phase diagram, which shows that the in-plane field $B_y>2.62\mathrm{ T}$ can generate corner Majorana zero modes in the Bi monolayer of the superconductor Bi2Ta3S6. A similar paradigm also applies to the Bi2Ta3S6 bulk with the emergence of Majorana hinge states. These natural quantum-well superconductors therefore offer ideal platforms for exploring topological superconductivity and Majorana zero modes.

preprint2026arXiv

Three-dimensional topological insulator feature of ternary chalcogenide Ge2Bi2Te5

The exploration of novel topological insulators (TIs) beyond binary chalcogenides has been accelerated in pursuit of exotic quantum states and device applications. Here, the layered ternary chalcogenide Ge2Bi2Te5 is identified as a three-dimensional TI. The bulk electronic structure of Ge2Bi2Te5 features a hole-type Fermi surface at Fermi level EF, which dominates the transport properties. Moreover, an unoccupied topological surface state with a Dirac point located at 290 meV above EF has been observed. Theoretical calculations confirm a bulk bandgap and a nontrivial Z2 topological invariant (000;1). The present study demonstrates that the material family of layered tetradymite-like ternary compounds is an important platform to explore exotic topological phenomena.

preprint2025arXiv

Atomic-scale spin sensing of a 2D $d$-wave altermagnet via helical tunneling

Altermagnetism simultaneously possesses nonrelativistic spin responses and zero net magnetization, thus combining advantages of ferromagnetism and antiferromagnetism. This superiority originates from its unique dual feature, i.e., opposite-magnetic sublattices in real space and alternating spin polarization in momentum space enforced by the same crystal symmetry. Therefore, the determination of an altermagnetic order and its unique spin response inherently necessitates atomic-scale spin-resolved measurements in real and momentum spaces, an experimental milestone yet to be achieved. Here, via utilizing the helical edge (hinge) modes of a higher order topological insulator as the spin sensor, we realize spin-resolved scanning tunneling microscopy which enables us to pin down the dual-space feature of a layered $d$-wave altermagnet, KV$_2$Se$_2$O. In real space, atomic-registered mapping demonstrates the checkerboard antiferromagnetic order together with density-wave lattice modulation, and in momentum space, spin-resolved spectroscopic imaging provides a direct visualization of d-wave spin splitting of the band structure. Critically, using this new topology-guaranteed spin filter we directly reveal the unidirectional, spin-polarized quasiparticle excitations originating from the crystal symmetry-paired X and Y valleys around opposite magnetic sublattices simultaneously --the unique spin response for $d$-wave altermagnetism. Our experiments establish a solid basis for the exploration and utilization of altermagnetism in layered materials and further facilitate access to atomic-scale spin sensing and manipulating of 2D quantum materials.

preprint2025arXiv

Observation of robust one-dimensional edge channels in a three-dimensional quantum spin Hall insulator

Topologically protected edge channels show prospects for quantum devices. They have been found experimentally in two-dimensional (2D) quantum spin Hall insulators (QSHIs), weak topological insulators and higher-order topological insulators (HOTIs), but the number of materials realizing these topologies is still quite limited. Here, we provide evidence for topological edge states within a novel topology named three-dimensional (3D) QSHIs. Its topology originates solely from a nonzero $S_z$ spin Chern number for each $k_z$ plane of the crystal and is realized in bulk $α$-Bi$_4$I$_4$ with trivial symmetry indicators, as we show by density functional theory calculations. We experimentally observe the related edge states at each type of monolayer and bilayer step of this material by scanning tunneling microscopy. Consistently, the edge states are neither interrupted, nor backscattered by defects at the step edges corroborating their helical character as expected from the nontrivial topology. Furthermore, two individual edge channels are directly observed at bilayer steps without visible interaction gap opening, demonstrating the robustness of these edge modes against vertical stacking. Our results establish $α$-Bi$_4$I$_4$ as the first material realization of a 3D QSHI whose definition goes beyond the scope of topological symmetry indicators, and provide a pathway for realizing nearly-quantized spin Hall conductivity per unit cell in a bulk crystal.

preprint2022arXiv

In-situ comparison of interface instability of basal and edge planes during unidirectional growth of sea ice

The unique anisotropy of ice has endowed sea ice growth a peculiar and attractive subject from both fundamental and applied viewpoints. The distinct growth behaviors between edge and basal plane of ice are one of the central topics in ice growth. And the unidirectional freezing pattern stems from perturbations of both basal and edge planes. To date there is no direct comparison of unidirectional freezing behavior between basal and edge plane ice. Here, we in-situ investigate the planar instability as well as the unidirectional freezing pattern of basal and edge planes of ice by a design of parallel freezing samples with specified ice orientations in a NaCl solution as a modeled sea water. The planar instability is discussed via neutral stability curves with surface tension anisotropy for both basal and edge plane ice. For the first time, we realize the simultaneous observation of solid/liquid interfaces of basal and edge plane ice under the same set of freezing conditions. The results show that planar instability occurs faster for edge plane ice than basal plane ice. The time-lapse observations confirm a transient competitive interaction of perturbations between the basal and edge planes ice, which is explained by the anisotropic growth of perturbations in basal and edge planes of ice. These experimental results provide a link between morphology evolution of unidirectional grown sea ice and different ice orientations and are suggested to enrich our understanding of sea ice growth as well as crystallization pattern of other anisotropic materials.

preprint2022arXiv

Magnetic band representations, Fu-Kane-like symmetry indicators and magnetic topological materials

To realize novel topological phases and to pursue potential applications in low-energy consumption spintronics, the study of magnetic topological materials is of great interest. Starting from the theory of nonmagnetic topological quantum chemistry [Bradlyn et al., Nature 547, 298 (2017)], we have obtained irreducible (co)representations and compatibility relations (CRs) in momentum space, and we constructed a complete list of magnetic band (co)representations (MBRs) in real space for other MSGs with anti-unitary symmetries (i.e. type-III and type-IV MSGs). The results are consistent with the magnetic topological quantum chemistry [Elcoro et al., Nat. Comm. 12, 5965 (2021)]. Using the CRs and MBRs, we reproduce the symmetry-based classifications for MSGs, and we obtain a set of Fu-Kane-like formulas of symmetry indicators (SIs) in both spinless (bosonic) and spinful (fermionic) systems, which are implemented in an automatic code - TopMat - to diagnose topological magnetic materials. The magnetic topological materials, whose occupied states can not be decomposed into a sum of MBRs, are consistent with nonzero SIs. Lastly, using our online code, we have performed spin-polarized calculations for magnetic compounds in the materials database and find many magnetic topological candidates.

preprint2022arXiv

Multiple mobile excitons manifested as sidebands in quasi-one-dimensional metallic TaSe3

Charge neutrality and their expected itinerant nature makes excitons potential transmitters of information. However, exciton mobility remains inaccessible to traditional optical experiments that only create and detect excitons with negligible momentum. Here, using angle-resolved photoemission spectroscopy, we detect dispersing excitons in the quasi-one-dimensional metallic trichalcogenide, TaSe3. The low density of conduction electrons and the low dimensionality in TaSe3 combined with a polaronic renormalization of the conduction band and the poorly screened interaction between these polarons and photo-induced valence holes leads to various excitonic bound states that we interpret as intrachain and interchain excitons, and possibly trions. The thresholds for the formation of a photo-hole together with an exciton appear as side valence bands with dispersions nearly parallel to the main valence band, but shifted to lower excitation energies. The energy separation between side and main valence bands can be controlled by surface doping, enabling the tuning of certain exciton properties.

preprint2022arXiv

Quadrupole topological insulators in Ta2M3Te5 (M= Ni, Pd) monolayers

Higher-order topological insulators have been introduced in the precursory Benalcazar-Bernevig-Hughes quadrupole model, but no electronic compound has been proposed to be a quadrupole topological insulator (QTI) yet. In this work, we predict that Ta$_2M_3$Te$_5$ ($M=$ Pd, Ni) monolayers can be 2D QTIs with second-order topology due to the double-band inversion. A time-reversal-invariant system with two mirror reflections (M$_x$ and M$_y$) can be classified by Stiefel-Whitney numbers ($w_1, w_2$) due to the combined symmetry $TC_{2z}$. Using the Wilson loop method, we compute $w_1=0$ and $w_2=1$ for Ta$_2$Ni$_3$Te$_5$, indicating a QTI with $q^{xy}=e/2$. Thus, gapped edge states and localized corner states are obtained. By analyzing atomic band representations, we demonstrate that its unconventional nature with an essential band representation at an empty site, i.e., $A_g@4e$, is due to the remarkable double-band inversion on Y-$Γ$. Then, we construct an eight-band quadrupole model with $M_x$ and $M_y$ successfully for electronic materials. These transition-metal compounds of $A_2M_{1,3}X_5$ ($A$ = Ta, Nb; $M$ = Pd, Ni; $X$ = Se, Te) family provide a good platform for realizing the QTI and exploring the interplay between topology and interactions.

preprint2022arXiv

Revisiting the transient coarsening kinetics: a new framework in the Lifshitz-Slyozov-Wagner space

Phase coarsening is a fundamental process of microstructure evolution in multiphase materials. A thorough understanding of its kinetics is of great significance for material processing and performance. Generally, coarsening can be divided into the transient stage and the steady stage. Compared with steady coarsening kinetics, the current understanding of transient coarsening is rather limited and contradictory. In the present work, a new framework in the dimensionless Lifshitz-Slyozov-Wagner space is developed to study transient coarsening kinetics co-controlled by interface migration/reaction and matrix diffusion, where the dynamic equation for individual particles is derived from the thermodynamic extremal principle.

preprint2022arXiv

Twisted nodal wires and three-dimensional quantum spin Hall effect in distorted square-net compounds

Recently, square-net materials have attracted lots of attention for the Dirac semimetal phase with negligible spin-orbit coupling (SOC) gap, e.g. ZrSiS/LaSbTe and CaMnSb$_2$. In this paper, we demonstrate that the Jahn-Teller effect enlarges the nontrivial SOC gap in the distorted structure, e.g. LaAsS and SrZnSb$_2$. Its distorted $X$ square-net layer ($X=$ P, As, Sb, Bi) resembles a quantum spin Hall (QSH) insulator. Since these QSH layers are simply stacked in the $\hat{x}$ direction and weakly coupled, three-dimensional QSH effect can be expected in these distorted materials, such as insulating compounds CeAs$_{1+x}$Se$_{1-y}$ and EuCdSb$_2$. Our detailed calculations show that it hosts two twisted nodal wires without SOC [each consists of two noncontractible time-reversal symmetry- and inversion symmetry-protected nodal lines touching at a fourfold degenerate point], while with SOC it becomes a topological crystalline insulator with symmetry indicators $(000; 2)$ and mirror Chern numbers $(0, 0)$. The nontrivial band topology is characterized by a generalized spin Chern number $C_{s+}=2$ when there is a gap between two sets of $\hat{s}_{x}$ eigenvalues. The nontrivial topology of these materials can be well reproduced by our tight-binding model and the calculated spin Hall conductivity is quantized to $σ^{x}_{yz} = (\frac{\hbar}{e})\frac{G_xe^2}{πh}$ with $G_x$ a reciprocal lattice vector.

preprint2022arXiv

Unconventional Materials: the mismatch between electronic charge centers and atomic positions

The complete band representations (BRs) have been constructed in the work of topological quantum chemistry. Each BR is expressed by either a localized orbital at a Wyckoff site in real space, or by a set of irreducible representations in momentum space. In this work, we define unconventional materials with a common feature of the mismatch between average electronic centers and atomic positions. They can be effectively diagnosed as whose occupied bands can be expressed as a sum of elementary BRs (eBRs), but not a sum of atomic-orbital-induced BRs (aBRs). The existence of an essential BR at an empty site is described by nonzero real-space invariants (RSIs). The "valence" states can be derived by the aBR decomposition, and unconventional materials are supposed to have an uncompensated total "valence" state. The high-throughput screening for unconventional materials has been performed through the first-principles calculations. We have discovered 423 unconventional compounds, including thermoelectronic materials, higher-order topological insulators, electrides, hydrogen storage materials, hydrogen evolution reaction electrocatalysts, electrodes, and superconductors. The diversity of these interesting properties and applications would be widely studied in the future.

preprint2022arXiv

Unprotected quadratic band crossing points and quantum anomalous Hall effect in FeB2 monolayer

Quadratic band crossing points (QBCPs) and quantum anomalous Hall effect (QAHE) have attracted the attention of both theoretical and experimental researchers in recent years. Based on first-principle calculations, we find that the FeB$_2$ monolayer is a nonmagnetic semimetal with QBCPs at $K$. Through symmetry analysis and $\mathbf{k}\cdot\mathbf{p}$ invariant theory, we find that the QBCP is not protected by rotation symmetry and consists of two Dirac points with same chirality (Berry phase of $2π$). Once introducing Coulomb interactions, we find that there is a spontaneous-time-reversal-breaking instability of the spinful QBCPs, which gives rise to a $C=2$ QAH insulator with orbital moment ordering.

preprint2021arXiv

Fabrication and cold test of prototype of spatially periodic radio frequency quadrupole focusing linac

A 325 MHz aluminum prototype of a spatially periodic rf quadrupole focusing linac was developed at the Institute of Modern Physics, Chinese Academy of Sciences, as a promising candidate for the front end of a high-current linac. It consists of an alternating series of crossbar H-type drift tubes and rf quadrupole sections. Owing to its special geometry, cavity fabrication is a major hurdle for its engineering development and application. In this paper, we report the detailed mechanical design of this structure and describe its fabrication process, including machining, assembly, and inspection. The field distribution was measured by the bead-pull technique. The results show that the field errors of both the accelerating and focusing fields are within an acceptable range. A tuning scheme for this new structure is proposed and verified. The cold test process and results are presented in detail. The development of this prototype provides valuable guidance for the application of the spatially periodic rf quadrupole structure.

preprint2021arXiv

High-throughput screening for Weyl Semimetals with S$_{4}$ Symmetry

Based on irreducible representations (or symmetry eigenvalues) and compatibility relations, a material can be predicted to be a topological/trivial insulator [satisfying compatibility relations] or a topological semimetal [violating compatibility relations]. However, Weyl semimetals usually go beyond this symmetry-based strategy. In other words, Weyl nodes could emerge in a material, no matter if its occupied bands satisfy compatibility relations, or if the symmetry indicators are zero. In this work, we propose a new topological invariant $χ$ for the systems with S$_4$ symmetry [i.e., the improper rotation S$_4$ ($\equiv$ IC$_{4z}$) is a proper four-fold rotation (C$_{4z}$) followed by inversion (I)], which can be used to diagnose the Weyl semimetal phase. Moreover, $χ$ can be easily computed through the one-dimensional Wilson-loop technique. By applying this method to the high-throughput screening in first-principles calculations, we predict a lot of Weyl semimetals in both nonmagnetic and magnetic compounds. Various interesting properties (e.g. magnetic frustration effects, superconductivity and spin-glass order, etc.) are found in predicted Weyl semimetals, which provide realistic platforms for future experimental study of the interplay between Weyl fermions and other exotic states.

preprint2021arXiv

Irvsp: to obtain irreducible representations of electronic states in the VASP

We present an open-source program irvsp, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package. This code is fed with plane-wave-based wavefunctions (e.g. WAVECAR) and space group operators (listed in OUTCAR), which are generated by the VASP package. This program computes the traces of matrix presentations and determines the corresponding irreducible representations for all energy bands and all the k-points in the three-dimensional Brillouin zone. It also works with spin-orbit coupling (SOC), i.e., for double groups. It is in particular useful to analyze energy bands, their connectivities, and band topology, after the establishment of the theory of topological quantum chemistry. Accordingly, the associated library - irrep_bcs.a - is developed, which can be easily linked to by other ab-initio packages. In addition, the program has been extended to orthogonal tight-binding (TB) Hamiltonians, e.g. electronic or phononic TB Hamiltonians. A sister program ir2tb is presented as well.

preprint2021arXiv

Superconductivity and Charge Density Wave of CuIr2Te4 by Iodine Doping

Here we report a systematic investigation on the evolution of the structural and physical properties, including the charge density wave and superconductivity of the polycrystalline CuIr2Te4-xIx. X-ray diffraction results indicate that both of a and c lattice parameters increase linearly. The resistivity measurements indicate that the charge density wave is destabilized with slight x but reappears when x is large than 0.9. Meanwhile, the superconducting transition temperature enhances as x raises and reaches a maximum value of around 2.95 K for the optimal composition CuIr2Te3.9I0.1 followed by a slight decrease with higher iodine doping content. The specific heat jump for the optimal composition CuIr2Te3.9I0.1 is approximately 1.46, which is close to the Bardeen Cooper Schrieffer value which is 1.43, indicating it is a bulk superconductor. The results of thermodynamic heat capacity measurements under different magnetic fields, magnetization and magneto-transport measurements further suggest that CuIr2Te4-xIx bulks are type II superconductors. Finally, an electronic phase diagram for this CuIr2Te4-xIx system has been constructed. The present study provides a suitable material platform for further investigation of the interplay of the CDW and superconductivity.

preprint2021arXiv

Topological Materials Discovery from Crystal Symmetry

Topological materials discovery has evolved at a rapid pace over the past 15 years following the identification of the first nonmagnetic topological insulators (TIs), topological crystalline insulators (TCIs), and 3D topological semimetals (TSMs). Most recently, through complete analyses of symmetry-allowed band structures - including the theory of Topological Quantum Chemistry (TQC) - researchers have determined crystal-symmetry-enhanced Wilson-loop and complete symmetry-based indicators for nonmagnetic topological phases, leading to the discovery of higher-order TCIs and TSMs. The recent application of TQC and related methods to high-throughput materials discovery has revealed that over half of all of the known stoichiometric, solid-state, nonmagnetic materials are topological at the Fermi level, over 85% of the known stoichiometric materials host energetically isolated topological bands, and that just under $2/3$ of the energetically isolated bands in known materials carry the stable topology of a TI or TCI. In this Review, we survey topological electronic materials discovery in nonmagnetic crystalline solids from the prediction of the first 2D and 3D TIs to the recently introduced methods that have facilitated large-scale searches for topological materials. We also discuss future venues for the identification and manipulation of solid-state topological phases, including charge-density-wave compounds, magnetic materials, and 2D few-layer devices.

preprint2020arXiv

BaHgSn: A Dirac semimetal with surface hourglass fermions

We proposed that BaHgSn is a Dirac semimetal (DSM) which can host hourglass-like surface states (HSSs) as protected by nonsymmorphic glide symmetry. Compared to KHgSb, an isostructural topological crystalline insulator with the same HSSs, BaHgSn has an additional band inversion at $Γ$ point. This band inversion is induced by the stronger interlayer coupling among Hg-Sn honeycomb layers than that among Hg-Sb-layers in KHgSb, which leads to bulk Dirac nodes in BaHgSn along the layer stacking direction $Γ$-$A$. In addition, the mirror Chern number $C_{i}$ protected by the mirror plane $\overline{M}_{z}$ ($k_z$=0) changes from 2 in KHgSb to 3 in BaHgSn. Therefore, when a compressive uniaxial strain is applied along the $y$ axis to break the rotation symmetry protecting the DSM state, BaHgSn becomes a strong topological insulator with $Z_{2}$ indices of $(1;000)$ and the topological surface Dirac cone co-exists with HSSs on the (010) surface. The Wilson-loop spectra have been calculated to verify these topological features. The calculated surface states, the Fermi surfaces and their quasiparticle interference patterns are ready to be compared with experimental measurements.

preprint2020arXiv

Colossal magnetoresistance in a nonsymmorphic antiferromagnetic insulator

Here we investigate antiferromagnetic Eu$_{5}$In$_{2}$Sb$_{6}$, a nonsymmorphic Zintl phase. Our electrical transport data show that Eu$_{5}$In$_{2}$Sb$_{6}$ is remarkably insulating and exhibits an exceptionally large negative magnetoresistance, which is consistent with the presence of magnetic polarons. From {\it ab initio} calculations, the paramagnetic state of Eu$_{5}$In$_{2}$Sb$_{6}$ is a topologically nontrivial semimetal within the generalized gradient approximation (GGA), whereas an insulating state with trivial topological indices is obtained using a modified Becke-Johnson potential. Notably, GGA+U calculations suggest that the antiferromagnetic phase of Eu$_{5}$In$_{2}$Sb$_{6}$ may host an axion insulating state. Our results provide important feedback for theories of topological classification and highlight the potential of realizing clean magnetic narrow-gap semiconductors in Zintl materials.

preprint2020arXiv

Crystalline symmetry-protected non-trivial topology in prototype compound BaAl$_4$

The BaAl$_4$ prototype crystal structure is the most populous of all structure types, and is the building block for a diverse set of sub-structures including the famous ThCr$_2$Si$_2$ family that hosts high-temperature superconductivity and numerous magnetic and strongly correlated electron systems. The MA$_4$ family of materials (M=Sr, Ba, Eu; A=Al, Ga, In) themselves present an intriguing set of ground states including charge and spin orders, but have largely been considered as uninteresting metals. Using electronic structure calculations, symmetry analysis and topological quantum chemistry techniques, we predict the exemplary compound BaAl$_4$ to harbor a three-dimensional Dirac spectrum with non-trivial topology and possible nodal lines crossing the Brillouin zone, wherein one pair of semi-Dirac points with linear dispersion along the $k_z$ direction and quadratic dispersion along the $k_x/k_y$ direction resides on the rotational axis with $C_{4v}$ point group symmetry. Electrical transport measurements reveal the presence of an extremely large, unsaturating positive magnetoresistance in BaAl$_4$ despite an uncompensated band structure, and quantum oscillations and angle-resolved photoemission spectroscopy measurements confirm the predicted multiband semimetal structure with pockets of Dirac holes and a Van Hove singularity (VHS) remarkably consistent with the theoretical prediction. We thus present BaAl$_4$ as a new topological semimetal, casting its prototype status into a new role as building block for a vast array of new topological materials.

preprint2020arXiv

Layer Construction of Topological Crystalline Insulator LaSbTe

Topological crystalline insulator (TCI) is one of the symmetry-protected topological states. Any TCI can be deformed into a simple product state of several decoupled two-dimensional (2D) topologically nontrivial layers in its lattice respecting its crystalline symmetries called the layer construction (LC) limit. In this work, based on first-principles calculations we have revealed that both tetragonal LaSbTe (t-LaSbTe) and orthorhombic LaSbTe (o-LaSbTe) can be interpreted as stacking of 2D topological insulators in each lattice space. The structural phase transition from t-LaSbTe to o-LaSbTe due to soft phonon modes demonstrates how the real space change can lead to the modification of topological states. Their symmetry-based indicators and topological invariants have been analyzed based on LC. We propose that LaSbTe is an ideal example demonstrating the LC paradigm, which bridges the crystal structures in real space to the band topology in momentum space.

preprint2020arXiv

Magnetic and electronic properties of a topological nodal line semimetal candidate: HoSbTe

We report the experimental and theoretical studies of a magnetic topological nodal line semimetal candidate HoSbTe. Single crystals of HoSbTe are grown from Sb flux, crystallizing in a tetragonal layered structure (space group: P4/nmm, no.129), in which the Ho-Te bilayer is separated by the square-net Sb layer. The magnetization and specific heat present distinct anomalies at 4 K related to an antiferromagnetic (AFM) phase transition. Meanwhile, with applying magnetic field perpendicular and parallel to the crystallographic c axis, an obvious magnetic anisotropy is observed. Electrical resistivity undergoes a bad-metal-like state below 200 K and reveals a plateau at about 8 K followed by a drop due to the AFM transition. In addition, with the first-principle calculations of band structure, we find that HoSbTe is a topological nodal line semimetal or a weak topological insulator with or without taking the spin-orbit coupling into account, providing a platform to investigate the interplay between magnetic and topological fermionic properties.

preprint2020arXiv

Magnetic topological insulator MnBi6Te10 with zero-field ferromagnetic state and gapped Dirac surface states

Magnetic topological insulators (TIs) with nontrivial topological electronic structure and broken time-reversal symmetry exhibit various exotic topological quantum phenomena. The realization of such exotic phenomena at high temperature is one of central topics in this area. We reveal that MnBi6Te10 is a magnetic TI with an antiferromagnetic ground state below 10.8 K whose nontrivial topology is manifested by Dirac-like surface states. The ferromagnetic axion insulator state with Z4 = 2 emerges once spins polarized at field as low as 0.1 T, accompanied with saturated anomalous Hall resistivity up to 10 K. Such a ferromagnetic state is preserved even external field down to zero at 2 K. Theoretical calculations indicate that the few-layer ferromagnetic MnBi6Te10 is also topologically nontrivial with a non-zero Chern number. Angle-resolved photoemission spectroscopy experiments further reveal three types of Dirac surface states arising from different terminations on the cleavage surfaces, one of which has insulating behavior with an energy gap of ~ 28 meV at the Dirac point. These outstanding features suggest that MnBi6Te10 is a promising system to realize various topological quantum effects at zero field and high temperature.

preprint2020arXiv

Observation of quantum spin Hall states in Ta$_2$Pd$_3$Te$_5$

Two-dimensional topological insulators (2DTIs), which host the quantum spin Hall (QSH) effect, are one of the key materials in next-generation spintronic devices. To date, experimental evidence of the QSH effect has only been observed in a few materials, and thus, the search for new 2DTIs is at the forefront of physical and materials science. Here, we report experimental evidence of a 2DTI in the van der Waals material Ta$_2$Pd$_3$Te$_5$. First-principles calculations show that each monolayer of Ta$_2$Pd$_3$Te$_5$ is a 2DTI with weak interlayer interactions. Combined transport, angle-resolved photoemission spectroscopy, and scanning tunneling microscopy measurements confirm the existence of a band gap at the Fermi level and topological edge states inside the gap. These results demonstrate that Ta$_2$Pd$_3$Te$_5$ is a promising material for fabricating spintronic devices based on the QSH effect.

preprint2020arXiv

Symmetry-Enforced Weyl Phonons

In spinful electronic systems, time-reversal symmetry makes that all Kramers pairs at the time-reversal-invariant momenta are Weyl points (WPs) in chiral crystals. Here, we find that such symmetry-enforced WPs can also emerge in bosonic systems ($e.g.$ phonons and photons) due to nonsymmorphic symmetries. We demonstrate that for some nonsymmorphic chiral space groups, several high-symmetry $k$-points can host $only$ WPs in the phononic systems, dubbed symmetry-enforced Weyl phonons (SEWPs). The SEWPs, enumerated in Table I, are pinned at the boundary of the three-dimensional (3D) Brillouin zone (BZ) and protected by nonsymmorphic crystal symmetries. By performing first-principles calculations and symmetry analysis, we propose that as an example of SEWPs, the two-fold degeneracies at P are monopole WPs in K$_2$Sn$_2$O$_3$ with space group 199. The two WPs of the same chirality at two nonequivalent P points are related by time-reversal symmetry. In particular, at $\sim 17.5$ THz, a spin-1 Weyl phonon is also found at H, since two Weyl phonons at P carrying a non-zero net Chern number cannot exist alone in the 3D BZ. The significant separation between P and H points makes the surface arcs long and clearly visible. Our findings not only present an effective way to search for WPs in bosonic systems, but also offer some promising candidates for studying monopole Weyl and spin-1 Weyl phonons in realistic materials.

preprint2019arXiv

Glide-resolved photoemission spectroscopy: Measuring topological invariants in nonsymmorphic space groups

The two classes of 3D, time-reversal-invariant insulators are known to subdivide into four classes in the presence of glide symmetry. Here, we extend this classification of insulators to include glide-symmetric Weyl metals, and find a finer $Z_4\oplus Z$ classification. We further elucidate the smoking-gun experimental signature of each class in the photoemission spectroscopy of surface states. Measuring the $Z_4$ topological invariant by photoemission relies on identifying the glide representation of the initial Bloch state before photo-excitation - we show how this is accomplished with relativistic selection rules, combined with standard spectroscopic techniques to resolve both momentum and spin. Our method relies on a novel spin-momentum locking that is characteristic of all glide-symmetric solids (inclusive of insulators and metals in trivial and topological categories). As an orthogonal application, given a glide-symmetric solid with an ideally symmetric surface, we may utilize this spin-momentum locking to generate a source of FULLY spin-polarized photoelectrons, which have diverse applications in solid-state spectroscopy. Our ab-initio calculations predict Ba$_2$Pb, stressed Na$_3$Bi, and KHgSb to realize all three, nontrivial insulating phases in the $Z_4$ classification.

preprint2019arXiv

Magnetic semimetals and quantized anomalous Hall effect in EuB6

Exploration of the novel relationship between magnetic order and topological semimetals has received enormous interest in a wide range of both fundamental and applied research. Here we predict that soft ferromagnetic (FM) material EuB6 can achieve multiple topological semimetal phases by simply tuning the direction of the magnetic moment. Explicitly, EuB6 is a topological nodal-line semimetal when the moment is aligned along the [001] direction, and it evolves into a Weyl semimetal with three pairs of Weyl nodes by rotating the moment to the [111] direction. Interestingly, we identify a novel semimetal phase featuring the coexistence of a nodal line and Weyl nodes with the moment in the [110] direction. Topological surface states and anomalous Hall conductivity, which is sensitive to the magnetic order, have been computed and are expected to be experimentally observable. Large-Chern-number quantum anomalous Hall effect can be realized in its [111]-oriented quantum-well structure.

preprint2019arXiv

Weyl Semimetals with $S_4$ symmetry

In the time-reversal-breaking centrosymmetric systems, the appearance of Weyl points can be guaranteed by an odd number of all the even/odd parity occupied bands at eight inversion-symmetry-invariant momenta. Here, based on symmetry analysis and first-principles calculations, we demonstrate that for the time-reversal-invariant systems with $S_4$ symmetry, the Weyl semimetal phase can be characterized by the inequality between a well-defined invariant $η$ and an $S_4$ indicator $z_2$. By applying this criterion, we find that some candidates, previously predicted to be topological insulators, are actually Weyl semimetals in the noncentrosymmetric space group with $S_4$ symmetry. Our first-principles calculations show that four pairs of Weyl points are located in the $k_{x,y}$ = 0 planes, with each plane containing four same-chirality Weyl points. An effective model has been built and captures the nontrivial topology in these materials. Our strategy to find the Weyl points by using symmetry indicators and invariants opens a new route to search for Weyl semimetals in the time-reversal-invariant systems.

preprint2016arXiv

Beyond Dirac and Weyl fermions: Unconventional quasiparticles in conventional crystals

In quantum field theory, we learn that fermions come in three varieties: Majorana, Weyl, and Dirac. Here we show that in solid state systems this classification is incomplete and find several additional types of crystal symmetry-protected free fermionic excitations . We exhaustively classify linear and quadratic 3-, 6- and 8- band crossings stabilized by space group symmetries in solid state systems with spin-orbit coupling and time-reversal symmetry. Several distinct types of fermions arise, differentiated by their degeneracies at and along high symmetry points, lines, and surfaces. Some notable consequences of these fermions are the presence of Fermi arcs in non-Weyl systems and the existence of Dirac lines. Ab-initio calculations identify a number of materials that realize these exotic fermions close to the Fermi level.

preprint2016arXiv

Can secondary nucleation exist in ice banding of freezing colloidal suspensions?

The formation mechanism of ice banding in the system of freezing colloidal suspensions, which is of significance in frost heaving, ice-templating porous materials and biological materials, still remains a mystery. Recently, the theory of secondary nucleation and growth of ice has been proposed to explain the emergence of a new ice lens. However, this theory has not been quantitatively examined. Here, we quantitatively measured the initial interfacial undercooling of a new ice lens and the nucleation undercoolings of suspensions. We found that the interfacial undercooling can not satisfy the nucleation undercooling of ice and hence disprove the secondary nucleation mechanism for ice banding.

preprint2016arXiv

Conetronics in 2D Metal-Organic Frameworks: Double Dirac Cones, Magnetic Half Dirac Cones and Quantum Anomalous Hall Effect

Based on recently synthesized Ni3C12S12 class 2D metal-organic frameworks, we predict electronic properties of M3C12S12 and M3C12O12, where M is Zn, Cd, Hg, Be, or Mg with no M orbital contributions to bands near Fermi level. For M3C12S12, their band structures exhibit double Dirac cones with different Fermi velocities that are n and p type, respectively, which are switchable by few-percent strain. The crossing of two cones are symmetry-protected to be non-hybridizing, leading to two independent channels in 2D node-line semimetals at the same k-point akin to spin-channels in spintronics, rendering conetronics device possible. The node line rings right at their crossing, which are both electron and hole pockets at the Fermi level, can give rise to magnetoresistance that will not saturate when the magnetic field is infinitely large, due to perfect n-p compensation. For M3C12O12, together with conjugated metal-tricatecholate polymers M3(HHTP)2, the spin-polarized slow Dirac cone center is pinned precisely at the Fermi level, making the systems conducting in only one spin or cone channel. Quantum anomalous Hall effect can arise in MOFs with non-negligible spin-orbit coupling like Cu3C12O12. Compounds of M3C12S12 and M3C12O12 with different M, can be used to build spintronic and cone-selecting heterostructure devices, tunable by strain or electrostatic gating.

preprint2016arXiv

Hourglass Fermions

Spatial symmetries in crystals are distinguished by whether they preserve the spatial origin. We show how this basic geometric property gives rise to a new topology in band insulators. We study spatial symmetries that translate the origin by a fraction of the lattice period, and find that these nonsymmorphic symmetries protect a novel surface fermion whose dispersion is shaped like an hourglass; surface bands connect one hourglass to the next in an unbreakable zigzag pattern. These exotic fermions are materialized in the large-gap insulators: KHgX (X=As,Sb,Bi), which we propose as the first material class whose topology relies on nonsymmorphic symmetries. Beside the hourglass fermion, another surface of KHgX manifests a 3D generalization of the quantum spin Hall effect, which has only been observed in 2D crystals. To describe the bulk topology of nonsymmorphic crystals, we propose a non-Abelian generalization of the geometric theory of polarization. Our nontrivial topology originates from an inversion of the rotational quantum numbers, which we propose as a fruitful criterion in the search for topological materials.

preprint2016arXiv

Imaging electronic states on topological semimetals using scanning tunneling microscopy

Following the intense studies on topological insulators, significant efforts have recently been devoted to the search for gapless topological systems. These materials not only broaden the topological classification of matter but also provide a condensed matter realization of various relativistic particles and phenomena previously discussed mainly in high energy physics. Weyl semimetals host massless, chiral, low-energy excitations in the bulk electronic band structure, whereas a symmetry protected pair of Weyl fermions gives rise to massless Dirac fermions. We employed scanning tunneling microscopy/spectroscopy to explore the behavior of electronic states both on the surface and in the bulk of topological semimetal phases. By mapping the quasiparticle interference and emerging Landau levels at high magnetic field in Dirac semimetals Cd$_3$As$_2$ and Na$_3$Bi, we observed extended Dirac-like bulk electronic bands. Quasiparticle interference imaged on Weyl semimetal TaAs demonstrated the predicted momentum dependent delocalization of Fermi arc surface states in the vicinity of the surface-projected Weyl nodes.

preprint2016arXiv

Interface instability modes in freezing colloidal suspensions - revealed from onset of planar instability

Freezing colloidal suspensions widely exists in nature and industry. Interface instability has attracted much attention for the understandings of the pattern formation in freezing colloidal suspensions. However, the interface instability modes, the origin of the ice banding or ice lamellae, are still unclear. In-situ experimental observation of the onset of interface instability is still absent up to now. Here, by directly imaging the initial transient stage of planar interface instability in directional freezing colloidal suspensions, we proposed three interface instability modes, Mullins-Sekerka instability, global split instability and local split instability. All the three instability modes come from the competition of the solute boundary layer and the particle boundary layer, which only can be revealed from the initial transient stage of planar instability in directional freezing.

preprint2016arXiv

Interfacial undercooling in the solidification of colloidal suspensions-analyses with quantitative measurements

Interfacial undercooling is of significant importance on microscopic pattern formation in the solidification of colloidal suspensions. Two kinds of interfacial undercooling are supposed to be involved in freezing colloidal suspensions, i.e. solute constitutional supercooling (SCS) caused by additives in the solvent and particulate constitutional supercooling (PCS) caused by particles. However, quantitatively identification of the interfacial undercooling of freezing colloidal suspensions is still absent and it is still unknown which undercooling is dominant. The revealing of interfacial undercooling is closely related to the design of ice-templating porous materials. Based on quantitative experimental measurements, we show that the interfacial undercooling mainly comes from SCS caused by the additives in the solvent, while the PCS can be ignored. This finding implies that the PCS theory is not the fundamental physical mechanism for patterning in the solidification of colloidal suspensions. Instead, the patterns in ice-templating method can be controlled effectively by adjusting the additives.

preprint2016arXiv

MoTe2: A Type-II Weyl Topological Metal

Based on the ab initio calculations, we show that MoTe2, in its low-temperature orthorhombic structure characterized by an X-ray diffraction study at 100 K, realizes 4 type-II Weyl points between the N-th and N+1-th bands, where N is the total number of valence electrons per unit cell. Other WPs and nodal lines between different other bands also appear close to the Fermi level due to a complex topological band structure. We predict a series of strain-driven topological phase transitions in this compound, opening a wide range of possible experimental realizations of different topological semimetal phases. Crucially, with no strain, the number of observable surface Fermi arcs in this material is 2 - the smallest number of arcs consistent with time-reversal symmetry.

preprint2016arXiv

Quasiparticle interference of the Fermi arcs and surface-bulk connectivity of a Weyl semimetal

Weyl semimetals host topologically protected surface states, with arced Fermi surface contours that are predicted to propagate through the bulk when their momentum matches that of the surface projections of the bulk's Weyl nodes. We use spectroscopic mapping with a scanning tunneling microscope to visualize quasi-particle scattering and interference at the surface of the Weyl semimetal TaAs. Our measurements reveal 10 different scattering wave vectors, which can be understood and precisely reproduced with a theory that takes into account the shape, spin texture, and momentum-dependent propagation of the Fermi arc surface states into the bulk. Our findings provide evidence that Weyl nodes act as sinks for electron transport on the surface of these materials.

preprint2016arXiv

Time-Reversal-Breaking Weyl Fermions in Magnetic Heusler Alloys

Weyl fermions have recently been observed in several time-reversal-invariant semimetals and photonics materials with broken inversion symmetry. These systems are expected to have exotic transport properties such as the chiral anomaly. However, most discovered Weyl materials possess a substantial number of Weyl nodes close to the Fermi level that give rise to complicated transport properties. Here we predict, for the first time, a new family of Weyl systems defined by broken time-reversal symmetry, namely, Co-based magnetic Heusler materials XCo2Z (X = IVB or VB; Z = IVA or IIIA). To search for Weyl fermions in the centrosymmetric magnetic systems, we recall an easy and practical inversion invariant, which has been calculated to be -1, guaranteeing the existence of an odd number of pairs of Weyl fermions. These materials exhibit, when alloyed, only two Weyl nodes at the Fermi level - the minimum number possible in a condensed matter system. The Weyl nodes are protected by the rotational symmetry along the magnetic axis and separated by a large distance (of order 2$π$) in the Brillouin zone. The corresponding Fermi arcs have been calculated as well. This discovery provides a realistic and promising platform for manipulating and studying the magnetic Weyl physics in experiments.

preprint2016arXiv

Topological Insulators from Group Cohomology

We classify insulators by generalized symmetries that combine space-time transformations with quasimomentum translations. Our group-cohomological classification generalizes the nonsymmorphic space groups, which extend point groups by real-space translations, i.e., nonsymmorphic symmetries unavoidably translate the spatial origin by a fraction of the lattice period. Here, we further extend nonsymmorphic groups by reciprocal translations, thus placing real and quasimomentum space on equal footing. We propose that group cohomology provides a symmetry-based classification of quasimomentum manifolds, which in turn determines the band topology. In this sense, cohomology underlies band topology. Our claim is exemplified by the first theory of time-reversal-invariant insulators with nonsymmorphic spatial symmetries. These insulators may be described as 'piecewise topological', in the sense that subtopologies describe the different high-symmetry submanifolds of the Brillouin zone, and the various subtopologies must be pieced together to form a globally consistent topology. The subtopologies that we discovered include: a glide-symmetric analog of the quantum spin Hall effect, an hourglass-flow topology (exemplified by our recently-proposed KHgSb material class), and quantized non-Abelian polarizations. Our cohomological classification results in an atypical bulk-boundary correspondence for our topological insulators.

preprint2016arXiv

Universal signatures of Fermi arcs in quasiparticle interference on the surface of Weyl semimetals

Weyl semimetals constitute a newly discovered class of three-dimensional topological materials with linear touchings of valence and conduction bands in the bulk. The most striking property of topological origin in these materials, so far unequivocally observed only in photoemission experiments, is the presence of open constant-energy contours at the boundary --- the so-called Fermi arcs. In this work, we establish the universal characteristics of Fermi-arc contributions to surface quasiparticle interference. Using a general phenomenological model, we determine the defining interference patterns stemming from the existence of Fermi arcs in a surface band structure. We then trace these patterns in both simple tight-binding models and realistic ab initio calculations. Our results show that definitive signatures of Fermi arcs can be observed in existing and proposed Weyl semimetals using scanning tunneling spectroscopy.

preprint2015arXiv

In situ observation the interface undercooling of freezing colloidal suspensions with differential visualization method

Interface undercooling is one of the most significant parameters in the solidification of colloidal suspensions. However, quantitative measurement of interface undercooling of colloidal suspensions is still a challenge. Here, a new experimental facility and gauging method are designed to directly reveal the interface undercooling on both static and dynamic cases. The interface undercooling is visualized through the discrepancy of solid/liquid interface positions between the suspensions and its solvent in a thermal gradient apparatus. The resolutions of the experimental facility and gauging method are proved to be 0.01 K. The high precision of the method comes from the principle of converting temperature measurement into distance measurement in the thermal gradient platform. Moreover, both static and dynamic interface undercoolings can be quantitatively measured.

preprint2015arXiv

Interaction-induced quantum anomalous Hall phase in (111) bilayer of LaCoO$_3$

In the present paper, the Gutzwiller density functional theory (LDA+G) has been applied to study a bilayer system of LaCoO$_3$ grown along the $(111)$ direction on SrTiO$_3$. The LDA calculations show that there are two nearly flat bands located at the top and bottom of $e_{g}$ bands of Co atoms with the Fermi level crossing the lower one, which is almost half-filled. After including both the spin-orbit coupling and the Coulomb interaction in the LDA+G method, we find that the interplay between spin-orbit coupling and Coulomb interaction stabilizes a very robust ferromagnetic insulator phase with non-zero Chern number, which indicates the possibility to realize quantum anomalous Hall effect in this system.

preprint2015arXiv

Landau level splitting in Cd3As2 under high magnetic fields

Three-dimensional topological Dirac semimetals (TDSs) are a new kind of Dirac materials that exhibit linear energy dispersion in the bulk and can be viewed as three-dimensional graphene. It has been proposed that TDSs can be driven to other exotic phases like Weyl semimetals, topological insulators and topological superconductors by breaking certain symmetries. Here we report the first transport experiment on Landau level splitting in TDS Cd3As2 single crystals under high magnetic fields, suggesting the removal of spin degeneracy by breaking time reversal symmetry. The detected Berry phase develops an evident angular dependence and possesses a crossover from nontrivial to trivial state under high magnetic fields, a strong hint for a fierce competition between the orbit-coupled field strength and the field-generated mass term. Our results unveil the important role of symmetry breaking in TDSs and further demonstrate a feasible path to generate a Weyl semimetal phase by breaking time reversal symmetry.

preprint2015arXiv

Topological nature of FeSe$_{0.5}$Te$_{0.5}$ superconductor

We demonstrate, using first-principles calculations, that the electronic structure of FeSe$_{1-x}$Te$_{x}$ ($x$=0.5) is topologically non-trivial, characterized by an odd $\mathbb Z_2$ invariant and Dirac cone type surface states, in sharp contrast to the end member FeSe ($x$=0). This topological state is induced by the enhanced three-dimensionality and spin-orbit coupling due to Te substitution (compared to FeSe), characterized by a band inversion at the $Z$ point of the Brillouin zone, which is confirmed by our ARPES measurements. The results suggest that the surface of FeSe$_{0.5}$Te$_{0.5}$ may support a non-trivial superconducting channel in proximity to the bulk.

preprint2015arXiv

Type-II Weyl Semimetals

Fermions in nature come in several types: Dirac, Majorana and Weyl are theoretically thought to form a complete list. Even though Majorana and Weyl fermions have for decades remained experimentally elusive, condensed matter has recently emerged as fertile ground for their discovery as low energy excitations of realistic materials. Here we show the existence of yet another particle - a new type of Weyl fermion - that emerges at the boundary between electron and hole pockets in a new type of Weyl semimetal phase of matter. This fermion was missed by Weyl in 1929 due to its breaking of the stringent Lorentz symmetry of high-energy physics. Lorentz invariance however is not present in condensed matter physics, and we predict that an established material, WTe$_2$, is an example of this novel type of topological semimetal hosting the new particle as a low energy excitation around a type-2 Weyl node. This node, although still a protected crossing, has an open, finite-density of states Fermi surface, likely resulting in a plethora physical properties very different from those of standard point-like Fermi surface Weyl points.

preprint2014arXiv

Large linear magnetoresistance in Dirac semi-metal Cd3As2 with Fermi surfaces close to the Dirac points

We have investigated the magnetoresistive behavior of Dirac semi-metal Cd3As2 down to low temperatures and in high magnetic fields. A positive and linear magnetoresistance (LMR) as large as 3100% is observed in a magnetic field of 14 T, on high-quality single crystals of Cd3As2 with ultra-low electron density and large Lande g factor. Such a large LMR occurs when the magnetic field is applied perpendicular to both the current and the (100) surface, and when the temperature is low such that the thermal energy is smaller than the Zeeman splitting energy. Tilting the magnetic field or raising the temperature all degrade the LMR, leading to a less pronounced quadratic behavior. We propose that the phenomenon of LMR is related to the peculiar field-induced shifting/distortion of the helical electrons' Fermi surfaces in momentum space.

preprint2014arXiv

Strong Anisotropy of Dirac Cone in SrMnBi2 and CaMnBi2 Revealed by Angle-Resolved Photoemission Spectroscopy

The Dirac materials, such as graphene and three-dimensional topological insulators, have attracted much attention because they exhibit novel quantum phenomena with their low energy electrons governed by the relativistic Dirac equations. One particular interest is to generate Dirac cone anisotropy so that the electrons can propagate differently from one direction to the other, creating an additional tunability for new properties and applications. While various theoretical approaches have been proposed to make the isotropic Dirac cones of graphene into anisotropic ones, it has not yet been met with success. There are also some theoretical predictions and/or experimental indications of anisotropic Dirac cone in novel topological insulators and AMnBi2 (A=Sr and Ca) but more experimental investigations are needed. Here we report systematic high resolution angle-resolved photoemission measurements that have provided direct evidence on the existence of strongly anisotropic Dirac cones in SrMnBi2 and CaMnBi2. Distinct behaviors of the Dirac cones between SrMnBi2 and CaMnBi2 are also observed. These results have provided important information on the strong anisotropy of the Dirac cones in AMnBi2 system that can be governed by the spin-orbital coupling and the local environment surrounding the Bi square net.

preprint2014arXiv

Three Dimensional Dirac Semimetal and Quantum Transports in Cd3As2

Based on the first-principles calculations, we recover the silent topological nature of Cd3As2, a well known semiconductor with high carrier mobility. We find that it is a symmetry-protected topological semimetal with a single pair of three-dimensional (3D) Dirac points in the bulk and non-trivial Fermi arcs on the surfaces. It can be driven into a topological insulator and a Weyl semi-metal state by symmetry breaking, or into a quantum spin Hall insulator with gap more than 100meV by reducing dimensionality. We propose that the 3D Dirac cones in the bulk of Cd3As2 can support sizable linear quantum magnetoresistance even up to room temperature.

preprint2014arXiv

Topological Insulator to Dirac Semimetal Transition Driven by Sign Change of Spin-Orbit Coupling in Thallium Nitride

Based on the first-principles calculations, we reveal that TlN, a simple binary compound with Wurtzite structure, is a three-dimensional (3D) topological insulator (TI) with effectively negative spin-orbit coupling $λ_{eff} < 0$, which makes it distinguished from other TIs by showing opposite spin-momentum locking effect in its surface states. The sign of $λ_{eff}$ depends on the hybridization between N-$2p$ and Tl-$5d$ states, and can be tuned from negative to postive by lattice strain or chemical substitution, which drive the system into a Dirac semimetal with 3D Dirac cones in its bulk states. Such topological phase transition can be realized by electronic mechanism without breaking any crystal symmetry.

preprint2013arXiv

Mechanical design and analysis for a low beta squeezed half-wave resonator

A superconducting half-wave resonator (HWR) of frequency=162.5 MHz and β=0.09 has been developed at Institute of Modern Physics. Mechanical stability of the low beta HWR cavity is a big challenge in cavity design and optimization. The mechanical deformations of a radio frequency superconducting cavity could be a source of instability, both in continues wave(CW) operation or in pulsed mode. Generally, the lower beta cavities have stronger Lorentz force detuning than that of the higher beta cavities. In this paper, a basic design consideration in the stiffening structure for the detuning effect caused by helium pressure and Lorentz force has been presented. The mechanical modal analysis has been investigated with finite element method(FEM). Based on these considerations, a new stiffening structure has been promoted for the HWR cavity. The computation results concerning the frequency shift show that the low beta HWR cavity with new stiffening structure has low frequency sensitivity coefficient, Lorentz force detuning coefficient KL and stable mechanical property.

preprint2013arXiv

Topological Crystalline Kondo Insulator in Mixed Valence Ytterbium Borides

The electronic structures of two mixed valence insulators YbB$_6$ and YbB$_12$ are studied by using the local density approximation (LDA) supplemented with the Gutzwiller method and dynamic mean field theory (DMFT). YbB$_6$ is found to be a moderately correlated Z$_2$ topological insulator, similar to SmB$_6$ but having much larger bulk band gap. Notably, YbB$_12$ is revealed to be in a new novel quantum state, strongly correlated topological crystalline Kondo insulator, which is characterized by its non-zero mirror Chern number. The surface calculations find odd (three) and even (four) number of Dirac cones for YbB$_6$ and YbB$_12$, respectively.

preprint2012arXiv

Dirac semimetal and topological phase transitions in A3Bi (A=Na, K, Rb)

The three-dimensional (3D) Dirac point, where two Weyl points overlap in momentum space, is usually unstable and hard to realize. Here we show, based on the first-principles calculations and effective model analysis, that crystalline $A_3$Bi ($A$=Na, K, Rb) are Dirac semimetals with bulk 3D Dirac points protected by crystal symmetry. They possess non-trivial Fermi arcs on the surfaces, and can be driven into various topologically distinct phases by explicit breaking of symmetries. Giant diamagnetism, linear quantum magnetoresistance, and quantum spin-Hall effect will be expected for such compounds.

preprint2011arXiv

Chern semi-metal and Quantized Anomalous Hall Effect in HgCr2Se4

In three dimensional (3D) momentum space of solid crystal, a topological phase boundary separating the Chern insulating layers from normal insulating layers may exist, where the gap must be closed, resulting in a "Chern semi-metal" state with topologically unavoidable band-crossings at fermi level. This state, if found to exist, is a condensed-matter realization of chiral fermions (or called Weyl fermions) in (3+1)D, and should exhibit remarkable features, like magnetic monopoles in the bulk and fermi arcs on the surface. Here we predict, based on first-principles calculations, that such novel quantum state can be realized in a known ferromagnetic compound HgCr2Se4, with a single pair of Weyl fermions separated in momentum space. The characteristic feature of this state in HgCr2Se4 is the presence of quantum Hall effect without external magnetic field in its quantum-well structure.