arXiv subjects

Zhong Fang

Publications and source records attributed to Zhong Fang.

At least 73 records · Page 4Linked to original sources

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

Topological Electronic States in HfRuP Family Superconductors

Based on the first-principles calculations and experimental measurements, we report that the hexagonal phase of ternary transition metal pnictides TT'X (T=Zr, Hf; T'=Ru; X=P, As), which are well-known noncentrosymmetric superconductors with relatively high transition temperatures, host nontrivial bulk topology. Before the superconducting phase transition, we find that HfRuP belongs to a Weyl semimetal phase with 12 pairs of type-II Weyl points, while ZrRuAs, ZrRuP and HfRuAs belong to a topological crystalline insulating phase with trivial Fu-Kane $\mathbb Z_2$ indices but $nontrivial$ mirror Chern numbers. High-quality single crystal samples of the noncentrosymmetric superconductors with these two different topological states have been obtained and the superconductivity is verified experimentally. The wide-range band structures of ZrRuAs have been identified by ARPES and reproduced by theoretical calculations. Combined with intrinsic superconductivity, the nontrivial topology of the normal state may generate unconventional superconductivity in both bulk and surfaces. Our findings could largely inspire the experimental searching for possible topological superconductivity in these compounds.

cond-mat.mtrl-sci↗

arXiv2019

A diagnosis scheme for topological degeneracies at high-symmetry momenta

Theories of symmetry-based indicators and topological quantum chemistry, while powerful in diagnosing gapped topological materials, cannot be directly applied to diagnosing band degeneracies at high-symmetry momenta due to the violation of the compatibility conditions. Here we design a recursive protocol that utilizes indicators of maximal subgroups to infer the topological nature of band degeneracies at high-symmetry lines. For demonstration, the method is used to predict the existence of iso-energy Weyl points and a node-line cage, respectively, in the phonon bands of In2Te and ZrSiO.

cond-mat.mtrl-sci↗

arXiv2019

First principle calculation of the effective Zeeman's couplings in topological materials

In this paper, we propose a first principle calculation method for the effective Zeeman's coupling based on the second perturbation theory and apply it to a few topological materials. For Bi and Bi$_2$Se$_3$, our numerical results are in good accord with the experimental data; for Na$_3$Bi, TaN, and ZrTe$_5$, the structure of the multi-bands Zeeman's couplings are discussed. Especially, we discuss the impact of Zeeman's coupling on the Fermi surface's topology in Na$_3$Bi in detail.

cond-mat.mtrl-sci↗

arXiv2019

Topological Crystalline Insulators with $C_2$ Rotation Anomaly

Based on first-principles calculations and symmetry-based indicator analysis, we find a class of topological crystalline insulators (TCIs) with $C_2$ rotation anomaly in a family of Zintl compounds, including $\mathrm{Ba}_{3}\mathrm{Cd}_{2}\mathrm{As}_{4}$, $\mathrm{Ba}_{3}\mathrm{Zn}_{2}\mathrm{As}_{4}$ and $\mathrm{Ba}_{3}\mathrm{Cd}_{2}\mathrm{Sb}_{4}$. The nontrivial band topology protected by coexistence of $C_2$ rotation symmetry and time-reversal symmetry $T$ leads to two surface Dirac cones at generic momenta on both top and bottom surfaces perpendicular to the rotation axis. In addition, ($d-2$)-dimensional helical hinge states are also protected along the hinge formed by two side surfaces parallel with the rotation axis. We develop a method based on Wilson loop technique to prove the existence of these surface Dirac cones due to $C_2$ anomaly and precisely locate them as demonstrated in studying these TCIs. The helical hinge states are also calculated. Finally, we show that external strain can be used to tune topological phase transitions among TCIs, strong Z$_2$ topological insulators and trivial insulators.

cond-mat.mtrl-sci↗

arXiv2019

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.

cond-mat.mtrl-sci↗

arXiv2019

Topological nodal lines and hybrid Weyl nodes in YCoC$_2$

Based on first-principles calculations and effective model analysis, we propose that the noncentrosymmetric superconductor YCoC$_2$ in normal state is a topological semimetal. In the absence of spin-orbit coupling (SOC), it can host two intersecting nodal rings protected by two mirror planes, respectively. One ring is composed of type-I nodes, where the two crossing bands have opposite slop sign in their dispersions. The other ring consists of both type-I and type-II nodes (the slop signs of the two bands are the same in certain direction). In the presence of SOC, the former nodal ring is gapped totally while the later one evolves into ten pairs of Weyl nodes, with two of them being type-I and eight being type-II. The type-II Weyl nodes are further classified into two kinds with different velocity matrix when described in Weyl equation near the nodes. Fermi arcs from topological surface states are observed in the surface projected energy dispersions. It is notably that YCoC$_2$ has been reported as a superconductor with critical temperature $T_c$ of 4.2 K. This makes it very attractive since including superconducting into topological semimetal state might result in topological superconductivity and be used to synthesize Majorana zero modes.

cond-mat.mtrl-sci↗

arXiv2019

Predicting Dirac semimetals based on Sodium Ternary Compounds

Predicting a new Dirac semimetal (DSM), as well as other topological materials, is quite challenging, since the relationship between crystal structure, composing atoms and the band topology is complex and elusive. Here, we demonstrate an approach to design DSMs via exploring the chemical degree of freedom. Based on the understanding of the well-known DSM Na$_3$Bi, three compounds in one family, namely Na$_2$MgSn, Na$_2$MgPb and Na$_2$CdSn, have been exactly located. Further hybrid-functional calculations with improved estimation of band inversion show that two of them, Na$_2$MgPb and Na$_2$CdSn, have band topology of DSMs. The nontrivial surface states with Fermi arcs on the (010) and (100) side surfaces are shown to connect the projection of bulk Dirac nodes. Most importantly, the candidate compounds are dynamically stable and have been experimentally synthesized. The ideas in this work would stimulate more designs on locating topological materials based on the understanding of existing ones.

cond-mat.mtrl-sci↗

arXiv2018

Quantitative mappings between symmetry and topology in solids

The study of spatial symmetries was accomplished during the last century, and had greatly improved our understanding of the properties of solids. Nowadays, the symmetry data of any crystal can be readily extracted from standard first-principles calculation. On the other hand, the topological data (topological invariants), the defining quantities of nontrivial topological states, are in general considerably difficult to obtain, and this difficulty has critically slowed down the search for topological materials. Here, we provide explicit and exhaustive mappings from symmetry data to topological data for arbitrary gapped band structure in the presence of time-reversal symmetry and any one of the 230 space groups. The mappings are completed using the theoretical tools of layer construction and symmetry-based indicators. With these results, finding topological invariants in any given gapped band structure reduces to a simple search in the mapping tables provided.

cond-mat.mes-hall↗

arXiv2018

Catalogue of Topological Electronic Materials

Topological electronic materials are new quantum states of matter hosting novel linear responses in the bulk and anomalous gapless states at the boundary, and are for scientific and applied reasons under intensive research in physics and in materials sciences. The detection for such materials has so far been hindered by the level of complication involved in the calculation of the so-called topological invariants, and is hence considered a specialized task that requires both experience with materials and expertise with advanced theoretical tools. Here we introduce an effective, efficient and fully automated algorithm in obtaining the topological invariants for all non-magnetic materials that are known to human, based on recently developed principles that allow for exhaustive mappings between the symmetry representation of occupied bands and the topological invariants. Our algorithm requires as input only the occupied-band information (energy and wavefunction) at a handful (up to eight) of high-symmetry points in the Brillouin zone, which is readily calculable with any first-principles software. In return, it is capable of providing a detailed topological classification of all non-magnetic materials. Equipped with this method we have scanned through a total of 39519 materials available in structural databases, and found that as many as 8056 of them are actually topological (8889 if spin-orbital coupling is neglected). These are further catalogued into classes of 5005 topological semimetals,1814 topological insulators and 1237 topological crystalline insulators, most of which are new to human knowledge. All the results are available and searchable at http://materiae.iphy.ac.cn/ .

cond-mat.mtrl-sci↗

arXiv2017

$(d-2)$-dimensional edge states of rotation symmetry protected topological states

We study fourfold rotation invariant gapped topological systems with time-reversal symmetry in two and three dimensions ($d=2,3$). We show that in both cases nontrivial topology is manifested by the presence of the $(d-2)$-dimensional edge states, existing at a point in 2D or along a line in 3D. For fermion systems without interaction, the bulk topological invariants are given in terms of the Wannier centers of filled bands, and can be readily calculated using a Fu-Kane-like formula when inversion symmetry is also present. The theory is extended to strongly interacting systems through explicit construction of microscopic models having robust $(d-2)$-dimensional edge states.

cond-mat.mes-hall↗

arXiv2017

Theoretical Prediction of Two-Dimensional Functionalized MXene Nitrides as Topological Insulators

Recently, two-dimensional (2D) transition metal carbides and nitrides, namely, MXenes have attracted lots of attention for electronic and energy storage applications. Due to a large spin-orbit coupling (SOC) and the existence of a Dirac-like band at the Fermi energy, it has been theoretically proposed that some of the MXenes will be topological insulators (TIs). Up to now, all of the predicted TI MXenes belong to transition metal carbides, whose transition metal atom is W, Mo or Cr. Here, on the basis of first-principles and Z2 index calculations, we demonstrate that some of the MXene nitrides can also be TIs. We find that Ti3N2F2 is a 2D TI, whereas Zr3N2F2 is a semimetal with nontrivial band topology and can be turned into a 2D TI when the lattice is stretched. We also find that the tensile strain can convert Hf3N2F2 semiconductor into a 2D TI. Since Ti is one of the mostly used transition metal element in the synthesized MXenes, we expect that our prediction can advance the future application of MXenes as TI devices.

cond-mat.mes-hall↗

arXiv2017

Instability of Dirac semimetal phase under strong magnetic field

The quantum limit can be easily reached in the Dirac semimetals under the magnetic field, which will lead to some exotic many-body physics due to the high degeneracy of the topological zeroth Landau bands (LBs). By solving the effective Hamiltonian, which is derived by tracing out the high energy degrees of freedom, at the self-consistent mean field level, we have systematically studied the instability of Dirac semimetal under a strong magnetic field. A charge density wave (CDW) phase and a polarized nematic phase formed by "exciton condensation" are predicted as the ground state for the tilted and untilted bands, respectively. Furthermore, we propose that, distinguished from the CDW phase, the polarized nematic phase can be identified in experiments by anisotropic transport and Raman scattering.

cond-mat.mtrl-sci↗

arXiv2017

Valley polarization generated in 3-dimensional group-IV monochalcogenids

Valleytronics is one of the breaking-through to the technology of electronics, which provides a new degree of freedom to manipulate the properties of electrons. Combining DFT calculations, optical absorption analysis and the linear polarization-resolved transmission measurement together, we report that three pairs of valleys, which feature opposite optical absorption, existing in the 3-dimensional (3D) group-IV monochalcogenids. By applying the linearly-polarized light, valley polarization is successfully generated for the first time in a 3D system, which opens a new direction for the exploration of the valley materials and provides a good platform for the photodetector and valleytronic devices. Valley modulation versus the in-plane strain in GeSe is also studied, suggesting an effective way to get the optimized valleytronic properties.

cond-mat.mtrl-sci↗

arXiv2017

From Nodal Chain Semimetal To Weyl Semimetal in HfC

Based on first-principles calculations and effective model analysis, we propose that the WC-type HfC, in the absence of spin-orbit coupling (SOC), can host a three-dimensional nodal chain semimetal state. Distinguished from the previous material IrF4 [T. Bzdusek et al., Nature 538, 75 (2016)], the nodal chain here is protected by mirror reflection symmetries of a simple space group, while in IrF4 the nonsymmorphic space group with a glide plane is a necessity. Moreover, in the presence of SOC, the nodal chain in WC type HfC evolves into Weyl points. In the Brillouin zone, a total of 30 pairs of Weyl points in three types are obtained through the first-principles calculations. Besides, the surface states and the pattern of the surface Fermi arcs connecting these Weyl points are studied, which may be measured by future experiments.

cond-mat.mtrl-sci↗

arXiv2017

Double-Weyl phonons in transition-metal monosilicides

Topological states of electrons and photons have attracted significant interest recently. Topological mechanical states also being actively explored, have been limited to macroscopic systems of kHz frequency. The discovery of topological phonons of atomic vibrations at THz frequency can provide a new venue for studying heat transfer, phonon scattering and electron-phonon interaction. Here, we employed ab initio calculations to identify a class of noncentrosymmetric materials of $M$Si ($M$=Fe,Co,Mn,Re,Ru) having double Weyl points in both their acoustic and optical phonon spectra. They exhibit novel topological points termed "spin-1 Weyl point" at the Brillouin zone~(BZ) center and "charge-2 Dirac point" at the zone corner. The corresponding gapless surface phonon dispersions are double helicoidal sheets whose isofrequency contours form a single non-contractible loop in the surface BZ. In addition, the global structure of the surface bands can be analytically expressed as double-periodic Weierstrass elliptic functions. Our prediction of topological bulk and surface phonons can be experimentally verified by neutron scattering and electron energy loss spectroscopy, opening brand new directions for topological phononics.

cond-mat.mtrl-sci↗

arXiv2016

Topological nodal line semimetals

We review the recent, mainly theoretical, progress in the study of topological nodal line semimetals in three dimensions. In these semimetals, the conduction and the valence bands cross each other along a one-dimensional curve in the three-dimensional Brillouin zone, and any perturbation that preserves a certain symmetry group (generated by either spatial symmetries or time-reversal symmetry) cannot remove this crossing line and open a full direct gap between the two bands. The nodal line(s) is hence topologically protected by the symmetry group, and can be associated with a topological invariant. In this Review, (i) we enumerate the symmetry groups that may protect a topological nodal line; (ii) we write down the explicit form of the topological invariant for each of these symmetry groups in terms of the wave functions on the Fermi surface, establishing a topological classification; (iii) for certain classes, we review the proposals for the realization of these semimetals in real materials and (iv) we discuss different scenarios that when the protecting symmetry is broken, how a topological nodal line semimetal becomes Weyl semimetals, Dirac semimetals and other topological phases and (v) we discuss the possible physical effects accessible to experimental probes in these materials.

cond-mat.mes-hall↗

arXiv2016

Detecting Chiral Magnetic Effect by Lattice Dynamics

In the present paper, we propose that the chiral magnetic effect, the direct consequence of the presence of Weyl points in the band structure, can be detected by its coupling to certain phonon modes, which behave like pseudo scalars under point group transformations. Such coupling can generate resonance between intrinsic plasmon oscillation and the corresponding phonon modes, leading to dramatic modification of the optical response by the external magnetic field, which provides a new way to study chiral magnetic effect by optical measurements.

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