arXiv subjects

Zhida Song

Publications and source records attributed to Zhida Song.

At least 37 records · Page 2Linked to original sources

arXiv2021

Obstructed surface states as the origin of catalytic activity in inorganic heterogeneous catalysts

The discovery of new catalysts that are efficient, sustainable, and low-cost is a major research endeavor for many industrial chemical processes. This requires an understanding and determination of the catalytic origins for the given catalysts, which still remains a challenge. Here we describe a novel method to identify new catalysts based on searching for crystalline symmetry-protected obstructed atomic insulators (OAIs) that have metallic surface states on otherwise semiconducting or insulating compounds. The Wannier charge centers in OAIs are pinned by symmetries at some empty Wyckoff positions so that surfaces that accommodate these sites are guaranteed to have metallic obstructed surface states (OSSs). Beyond the well-studied 2H-MoS2, we further verified our theory on the catalysts, 2H-MoTe2, and 1T'-MoTe2, whose catalytic active sites are consistent with our calculations of obstructed Wannier charge centers (OWCCs) and OSSs. In addition, we have predicted the location of catalytic active sites and confirmed these predictions by exploring the hydrogen evolution reaction on NiPS3 bulk single crystals, which we find to be one of the most promising new catalysts with high activity and, moreover, of low cost. Most importantly, we successfully identified several high-efficient catalysts just by considering the number of OWCCs and the crystal symmetry of the OAIs. Using the real space invariant theory and high-throughput computational methods applied to a database of 34013 topologically trivial insulators, we have identified 1788 unique OAIs (3383 ICSDs), of which 465 are potential high-quality catalysts for heterogeneous reactions. The Miller indices of the active surfaces are also obtained. Our new methodology will facilitate and accelerate the discovery of new catalysts for a wide range of heterogeneous redox reactions, where sustainability, toxicity, and cost must be considered.

cond-mat.mtrl-sci↗

arXiv2021

Magnetic Topological Quantum Chemistry

For over 100 years, the group-theoretic characterization of crystalline solids has provided the foundational language for diverse problems in physics and chemistry. However, the group theory of crystals with commensurate magnetic order has remained incomplete for the past 70 years, due to the complicated symmetries of magnetic crystals. In this work, we complete the 100-year-old problem of crystalline group theory by deriving the small corepresentations, momentum stars, compatibility relations, and magnetic elementary band corepresentations of the 1,421 magnetic space groups (MSGs), which we have made freely accessible through tools on the Bilbao Crystallographic Server. We extend Topological Quantum Chemistry to the MSGs to form a complete, real-space theory of band topology in magnetic and nonmagnetic crystalline solids - Magnetic Topological Quantum Chemistry (MTQC). Using MTQC, we derive the complete set of symmetry-based indicators of electronic band topology, for which we identify symmetry-respecting bulk and anomalous surface and hinge states.

cond-mat.mes-hall↗

arXiv2020

Fragile topology and flat-band superconductivity in the strong-coupling regime

In flat bands, superconductivity can lead to surprising transport effects. The superfluid "mobility", in the form of the superfluid weight $D_s$, does not draw from the curvature of the band but has a purely band-geometric origin. In a mean-field description, a non-zero Chern number or fragile topology sets a lower bound for $D_s$, which, via the Berezinskii-Kosterlitz-Thouless mechanism, might explain the relatively high superconducting transition temperature measured in magic-angle twisted bilayer graphene (MATBG). For fragile topology, relevant for the bilayer system, the fate of this bound for finite temperature and beyond the mean-field approximation remained, however, unclear. Here, we use numerically exact Monte Carlo simulations to study an attractive Hubbard model in flat bands with topological properties akin to those of MATBG. We find a superconducting phase transition with a critical temperature that scales linearly with the interaction strength. We then investigate the robustness of the superconducting state to the addition of trivial bands that may or may not trivialize the fragile topology. Our results substantiate the validity of the topological bound beyond the mean-field regime and further stress the importance of fragile topology for flat-band superconductivity.

cond-mat.supr-con↗

arXiv2020

High-throughput calculations of magnetic topological materials

The discoveries of intrinsically magnetic topological materials, including semimetals with a large anomalous Hall effect and axion insulators, have directed fundamental research in solid-state materials. Topological quantum chemistry has enabled the understanding of and the search for paramagnetic topological materials. Using magnetic topological indices obtained from magnetic topological quantum chemistry (MTQC), here we perform a high-throughput search for magnetic topological materials based on first-principles calculations. We use as our starting point the Magnetic Materials Database on the Bilbao Crystallographic Server, which contains more than 549 magnetic compounds with magnetic structures deduced from neutron-scattering experiments, and identify 130 enforced semimetals (for which the band crossings are implied by symmetry eigenvalues), and topological insulators. For each compound, we perform complete electronic structure calculations, which include complete topological phase diagrams using different values of the Hubbard potential. Using a custom code to find the magnetic co-representations of all bands in all magnetic space groups, we generate data to be fed into the algorithm of MTQC to determine the topology of each magnetic material. Several of these materials display previously unknown topological phases, including symmetry-indicated magnetic semimetals, three-dimensional anomalous Hall insulators and higher-order magnetic semimetals. We analyse topological trends in the materials under varying interactions: 60 per cent of the 130 topological materials have topologies sensitive to interactions, and the others have stable topologies under varying interactions. We provide a materials database for future experimental studies and open-source code for diagnosing topologies of magnetic materials.

cond-mat.mtrl-sci↗

arXiv2020

Real-space recipes for general topological crystalline states

Topological crystalline states are short-range entangled states jointly protected by onsite and crystalline symmetries. While the non-interacting limit of these states, e.g., the topological crystalline insulators, have been intensively studied in band theory and have been experimentally discovered, the classification and diagnosis of their strongly interacting counterparts are relatively less well understood. Here we present a unified scheme for constructing all topological crystalline states, bosonic and fermionic, free and interacting, from real-space "building blocks" and "connectors". Building blocks are finite-size pieces of lower dimensional topological states protected by onsite symmetries alone, and connectors are "glue" that complete the open edges shared by two or multiple pieces of building blocks. The resulted assemblies are selected against two physical criteria we call the "no-open-edge condition" and the "bubble equivalence", which, respectively, ensure that each selected assembly is gapped in the bulk and cannot be deformed to a product state. The scheme is then applied to obtaining the full classification of bosonic topological crystalline states protected by several onsite symmetry groups and each of the 17 wallpaper groups in two dimensions and 230 space groups in three dimensions. We claim that our real-space recipes give the complete set of topological crystalline states for bosons and fermions, and prove the boson case analytically using a spectral sequence expansion of group cohomology.

cond-mat.str-el↗

arXiv2020

Spin-Orbit-Induced Topological Flat Bands in Line and Split Graphs of Bipartite Lattices

Topological flat bands, such as the band in twisted bilayer graphene, are becoming a promising platform to study topics such as correlation physics, superconductivity, and transport. In this work, we introduce a generic approach to construct two-dimensional (2D) topological quasi-flat bands from line graphs and split graphs of bipartite lattices. A line graph or split graph of a bipartite lattice exhibits a set of flat bands and a set of dispersive bands. The flat band connects to the dispersive bands through a degenerate state at some momentum. We find that, with spin-orbit coupling (SOC), the flat band becomes quasi-flat and gapped from the dispersive bands. By studying a series of specific line graphs and split graphs of bipartite lattices, we find that (i) if the flat band (without SOC) has inversion or $C_2$ symmetry and is non-degenerate, then the resulting quasi-flat band must be topologically nontrivial, and (ii) if the flat band (without SOC) is degenerate, then there exists an SOC potential such that the resulting quasi-flat band is topologically nontrivial. This generic mechanism serves as a paradigm for finding topological quasi-flat bands in 2D crystalline materials and meta-materials.

cond-mat.mes-hall↗

arXiv2020

Universal Approach to Magnetic Second-Order Topological Insulator

We propose a universal practical approach to realize magnetic second-order topological insulator (SOTI) materials, based on properly breaking the time reversal symmetry in conventional (first-order) topological insulators. The approach works for both three dimensions (3D) and two dimensions (2D), and is particularly suitable for 2D, where it can be achieved by coupling a quantum spin Hall insulator with a magnetic substrate. Using first-principles calculations, we predict bismuthene on EuO(111) surface as the first realistic system for a 2D magnetic SOTI. We explicitly demonstrate the existence of the protected corner states. Benefited from the large spin-orbit coupling and sizable magnetic proximity effect, these corner states are located in a boundary gap $\sim 83$ meV, hence can be readily probed in experiment. By controlling the magnetic phase transition, a topological phase transition between a first-order TI and a SOTI can be simultaneously achieved in the system. The effect of symmetry breaking, the connection with filling anomaly, and the experimental detection are discussed.

cond-mat.mtrl-sci↗

arXiv2020

Discovery of a quantum limit Chern magnet TbMn6Sn6

The quantum level interplay between geometry, topology, and correlation is at the forefront of fundamental physics. Owing to the unusual lattice geometry and breaking of time-reversal symmetry, kagome magnets are predicted to support intrinsic Chern quantum phases. However, quantum materials hosting ideal spin-orbit coupled kagome lattices with strong out-of-plane magnetization have been lacking. Here we use scanning tunneling microscopy to discover a new topological kagome magnet TbMn6Sn6, which is close to satisfying the above criteria. We visualize its effectively defect-free purely Mn-based ferromagnetic kagome lattice with atomic resolution. Remarkably, its electronic state exhibits distinct Landau quantization upon the application of a magnetic field, and the quantized Landau fan structure features spin-polarized Dirac dispersion with a large Chern gap. We further demonstrate the bulk-boundary correspondence between the Chern gap and topological edge state, as well as the Berry curvature field correspondence of Chern gapped Dirac fermions. Our results point to the realization of a quantum-limit Chern phase in TbMn6Sn6, opening up an avenue for discovering topological quantum phenomena in the RMn6Sn6 (R = rare earth element) family with a variety of magnetic structures. Our visualization of the magnetic bulk-boundary-Berry correspondence covering real and momentum space demonstrates a proof-of-principle method revealing topological magnets.

cond-mat.mtrl-sci↗

arXiv2020

Fragile Phases As Affine Monoids: Classification and Material Examples

Topological phases in electronic structures contain a new type of topology, called fragile, which can arise, for example, when an Elementary Band Representation (Atomic Limit Band) splits into a particular set of bands. We obtain, for the first time, a complete classification of the fragile topological phases which can be diagnosed by symmetry eigenvalues, to find an incredibly rich structure which far surpasses that of stable/strong topological states. We find and enumerate all hundreds of thousands of different fragile topological phases diagnosed by symmetry eigenvalues (available at http://www.cryst.ehu.es/html/doc/FragileRoots.pdf), and link the mathematical structure of these phases to that of Affine Monoids in mathematics. Furthermore, we predict and calculate, for the first time, (hundred of realistic) materials where fragile topological bands appear, and show-case the very best ones.

cond-mat.mes-hall↗

arXiv2020

Application of the induction procedure and the Smith Decomposition in the calculation and topological classification of electronic band structures in the 230 space groups

The electronic properties in a solid depend on the specific form of the wave-functions that represent the electronic states in the Brillouin zone. Since the discovery of topological insulators, much attention has been paid to the restrictions that the symmetry imposes on the electronic band structures. In this work we apply two different approaches to characterize all types of bands in a solid by the analysis of the symmetry eigenvalues: the induction procedure and the Smith Decomposition method. The symmetry eigenvalues or irreps of any electronic band in a given space group can be expressed as the superposition of the eigenvalues of a relatively small number of building units (the \emph{basic} bands). These basic bands in all the space groups are obtained following a group-subgroup chain starting from P1. Once the whole set of basic bands are known in a space group, all other types of bands (trivial, strong topological or fragile topological) can be easily derived. In particular, we confirm previous calculations of the fragile root bands in all the space groups. Furthermore, we define an automorphism group of equivalences of the electronic bands which allows to define minimum subsets of, for instance, independent basic or fragile root bands.

cond-mat.mes-hall↗

arXiv2019

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.

cond-mat.mtrl-sci↗

arXiv2019

New types of topological superconductors under local magnetic symmetries

We classify gapped topological superconducting (TSC) phases of one-dimensional quantum wires with local magnetic symmetries (LMSs), in which the time-reversal symmetry $\mathcal{T}$ is broken but its combinations with certain crystalline symmetry such as $M_x \mathcal{T}$, $C_{2z} \mathcal{T}$, $C_{4z}\mathcal{T}$, and $C_{6z}\mathcal{T}$ are preserved. Our results demonstrate that an equivalent BDI class TSC can be realized in the $M_x \mathcal{T}$ or $C_{2z} \mathcal{T}$ superconducting wire, which is characterized by a chiral $Z^c$ invariant. More interestingly, we also find two types of totally new TSC phases in the $C_{4z}\mathcal{T}$, and $C_{6z}\mathcal{T}$ superconducing wires, which are beyond the known AZ class, and are characterized by a helical $Z^h$ invariant and $Z^h\oplus Z^c$ invariants, respectively. In the $Z^h$ TSC phase, $Z$-pairs of MZMs are protected at each end. In the $C_{6z}\mathcal{T}$ case, the MZMs can be either chiral or helical, and even helical-chiral coexisting. The minimal models preserving $C_{4z}\mathcal{T}$ or $C_{6z}\mathcal{T}$ symmetry are presented to illustrate their novel TSC properties and MZMs.

cond-mat.supr-con↗

arXiv2019

Topological metals induced by Zeeman effect

In the present paper, we propose a new way to classify centrosymmetric metals by studying the Zeeman effect caused by an external magnetic field described by the momentum dependent g-factor tensor on the Fermi surfaces. Nontrivial U(1) Berry's phase and curvature can be generated once the otherwise degenerate Fermi surfaces are splitted by the Zeeman effect, which will be determined by both the intrinsic band structure and the structure of g-factor tensor on the manifold of the Fermi surfaces. Such Zeeman effect generated Berry's phase and curvature can lead to three important experimental effects, modification of spin-zero effect, Zeeman effect induced Fermi surface Chern number and the in-plane anomalous Hall effect. By first principle calculations, we study all these effects on two typical material, ZrTe$_5$ and TaAs$_2$ and the results are in good agreement with the existing experiments.

cond-mat.mes-hall↗

arXiv2019

Topology-Bounded Superfluid Weight In Twisted Bilayer Graphene

While regular flat bands are good for enhancing the density of states and hence the gap, they are detrimental to the superfluid weight. We show that the predicted nontrivial topology of the two lowest flat bands of twisted bilayer graphene plays an important role in the enhancement of the superfluid weight and hence of superconductivity. We derive the superfluid weight (phase stiffness) of the TBLG superconducting flat bands with a uniform pairing, and show that it can be expressed as an integral of the Fubini-Study metric of the flat bands. This mirrors results already obtained for nonzero Chern number bands even though the TBLG flat bands have zero Chern number. We further show the metric integral is lower bounded by the topological $C_{2z}T$ Wilson loop winding number of the TBLG flat bands, which renders the superfluid weight has a topological lower bound proportional to the pairing gap. In contrast, trivial flat bands have a zero superfluid weight. The superfluid weight is crucial in determining the BKT transition temperature of the superconductor. Based on the transition temperature measured in TBLG experiments, we estimate the topological contribution of the superfluid weight in TBLG.

cond-mat.supr-con↗

arXiv2019

Giant magnetic quantum oscillations in the thermal conductivity of TaAs: Indications of chiral zero sound

Charge transport of topological semimetals has been in the focus of intensive investigations because of their non-trivial band topology. Heat transport of these materials, on the other hand, is largely unexplored and remains elusive. Here we report on an observation of unprecedented, giant magnetic quantum oscillations of thermal conductivity in the prototypical Weyl semimetal TaAs. The oscillations are antiphase with the quantum oscillating electronic density of states of a Weyl pocket, and their amplitudes amount to two orders of magnitude of the estimation based on the Wiedemann-Franz law. Our analyses show that all the conventional heat-transport mechanisms through diffusions of propagating electrons, phonons and electron-hole bipolar excitations, are far inadequate to account for these phenomena. Taking further experimental facts that the parallel field configuration favors much higher magneto-thermal conductivity, we propose that the newly proposed chiral zero sound provides a reasonable explanation to these exotic phenomena. More work focusing on other topological semimetals along the same line is badly called for.

cond-mat.mtrl-sci↗

arXiv2019

Hear the Sound of Weyl Fermions

Quasiparticles and collective modes are two fundamental aspects that characterize a quantum matter in addition to its ground state features. For example, the low energy physics for Fermi liquid phase in He-III was featured not only by Fermionic quasiparticles near the chemical potential but also by fruitful collective modes in the long-wave limit, including several different sound waves that can propagate through it under different circumstances. On the other hand, it is very difficult for sound waves to be carried by the electron liquid in the ordinary metals, due to the fact that long-range Coulomb interaction among electrons will generate plasmon gap for ordinary electron density fluctuation and thus prohibits the propagation of sound waves through it. In the present paper, we propose a unique type of acoustic collective modes in Weyl semimetals under the magnetic field called chiral zero sound. The chiral zero sound can be stabilized under so-called "chiral limit", where the intra-valley scattering time is much shorter than the inter-valley one, and only propagates along an external magnetic field for Weyl semimetals with multiple-pairs of Weyl points. The sound velocity of the chiral zero sound is proportional to the field strength in the weak field limit, whereas it oscillates dramatically in the strong field limit, generating an entirely new mechanism for quantum oscillations through the dynamics of neutral bosonic excitation, which may manifest itself in the thermal conductivity measurements under magnetic field.

cond-mat.mes-hall↗

arXiv2019

Higher-order Topology of Axion Insulator EuIn$_2$As$_2$

Based on first-principles calculations and symmetry analysis, we propose that EuIn$_2$As$_2$ is a long awaited axion insulator with antiferromagnetic (AFM) long range order. Characterized by the parity-based invariant $\mathbb Z_4=2$, the topological magneto-electric effect is quantized with $θ=π$ in the bulk, with a band gap as large as 0.1 eV. When the staggered magnetic moment of the AFM phase is along $a/b$ axis, it's also a TCI phase. Gapless surface states emerge on (100), (010) and (001) surfaces, protected by mirror symmetries (nonzero mirror Chern numbers). When the magnetic moment is along $c$ axis, the (100) and (001) surfaces are gapped. As a consequence of a high-order topological insulator with $\mathbb Z_4=2$, the one-dimensional (1D) chiral state can exist on the hinge between those gapped surfaces. We have calculated both the topological surface states and hinge state in different phases of the system, respectively, which can be detected by ARPES or STM experiments.

cond-mat.mtrl-sci↗

arXiv2018

Dirac semimetal in type IV magnetic space group

Analogues of the elementary particles, Dirac fermions in condensed matter have received extensive attention for both scientific interest and device applications. In this work, we generalize the concept of Dirac semimetal (DSM) to the magnetic space groups (MSGs), and define a new category of DSM in type IV MSGs, which is protected by the antiunitarity of the product of the inversion symmetry and the nonsymmophic time-reversal symmetry. Moreover, we propose the interlayer antiferromagnetic (AFM) EuCd2As2 as a promising candidate with only one pair of Dirac points at the Fermi level. Many exotic topological states, such as the triple point semimetal and the AFM topological insulator holding of the half-quantum Hall effect, can be derived from such AFM DSMs by breaking certain symmetry, providing an ideal platform to study topological phase transitions. Our results extend the range of DSM, and open a new way to study the interplay between the DSM and other exotic topological states.

cond-mat.mtrl-sci↗