Two-dimensional pentagonal structures based on the Cairo tiling are the basis of a family of layered materials with appealing physical properties. In this work we present a theoretical study of the symmetry-based electronic and optical properties of these pentagonal materials. We provide a complete classification of the space groups that support pentagonal structures for binary and ternary systems. By means of first-principles calculations, their electronic band structures and the local spin textures in momentum space are analyzed. Our results show that pentagonal structures can be realized in chiral and achiral lattices with Weyl nodes pinned at high-symmetry points and nodal lines along the Brillouin zone boundary; these degeneracies are protected by the combined action of crystalline and time-reversal symmetries. Additionally, we discuss the linear and nonlinear optical features of some penta-materials, such as the shift current, which shows an enhancement due to the presence of nodal lines and points, and their possible applications.
The hourglass fermions in solid-state materials have been attracting significant interest recently. However, realistic two-dimensional (2D) materials with hourglass-shaped band structures are still very scarce. Here, through the first-principles calculations, we identify the monolayer Pb(ClO$_{2}$)$_{2}$ and Sr(ClO$_{2}$)$_{2}$ materials as the new realistic materials platform to realize 2D hourglass Weyl nodal loop. We show that these monolayer materials possess an hourglass Weyl nodal loop circling around the $Γ$ point and Weyl nodal line on the Brillouin zone (BZ) boundary in the absence of…
Weyl-Dirac nodal line phonons with type-selective surface states
Inner Mongolia University（内蒙古大学）；Research Center for Quantum Physics and Technologies, School of Physical Science and Technology, Inner Mongolia University（内蒙古大学物理科学与技术学院量子物理与技术研究中心）；Key Laboratory of Semiconductor Photovoltaic Technology and Energy Materials at Universities of Inner Mongolia Autonomous Region, Inner Mongolia University（内蒙古自治区高校半导体光伏技术与能源材料重点实验室（内蒙古大学））
Band-crossings occurring on a mirror plane are compelled to form a nodal loop in the momentum space without spin-orbit coupling (SOC). In the presence of other equivalent mirror planes, multiple such nodal loops can combine to form interesting nodal-link structures. Here, based on first-principles calculations and an effective $\mathbf{k.p}$ model analysis, we show that CaAuAs hosts a unique starfruit-like nodal-link structure in the bulk electronic dispersion in the absence of SOC. This nodal-link is comprised of three nodal loops, which cross each other at the time-reversal-invariant momentu…
Two-dimensional (2D) materials have attracted great attention and spurred rapid development in both fundamental research and device applications. The search for exotic physical properties, such as magnetic and topological order, in 2D materials could enable the realization of novel quantum devices and is therefore at the forefront of materials science. Here, we report the discovery of two-fold degenerate Weyl nodal lines in a 2D ferromagnetic material, a single-layer gadolinium-silver compound, based on combined angle-resolved photoemission spectroscopy measurements and theoretical calculation…
Nonsymmoprhic symmetries, such as screw rotations or glide reflections, can enforce band crossings within high-symmetry lines or planes of the Brillouin zone. When these band degeneracies are close to the Fermi energy, they can give rise to a number of unusual phenomena: e.g., anomalous magnetoelectric responses, transverse Hall currents, and exotic surface states. In this paper, we present a comprehensive classification of such nonsymmorphic band crossings in trigonal materials with strong spin-orbit coupling. We find that in trigonal systems there are two different types of nonsymmorphic ban…
Despite of a rapidly expanding inventory of possible crystalline Weyl semimetals, all of them are constrained by the Nielsen-Ninomiya no-go theorem, namely, that left- and right-handed Weyl points appear in pairs. With time-reversal (T) symmetry, an even stronger version holds for the semimetals, i.e., all eight time-reversal-invariant points in the Brillouin zone (BZ) simultaneously host Weyl points or not. However, all the well-known conclusions from the no-go theorem are implicitly within the current framework of topological semimetals, and in this work, we shall go beyond it by exploring c…
Based on $ab$ $initio$ calculations and low-energy effective $k{\cdot}p$ model, we propose a type of Weyl nodal point-line fermion, composed of 0D Weyl points and 1D Weyl nodal line, in ferromagnetic material Eu$_5$Bi$_3$. In the absence of spin-orbital coupling (SOC), the spin-up bands host a pair of triply degenerate points together with a unique bird-cage like node structure. In the presence of SOC with (001) magnetization, each triplet point splits into a double Weyl point and a single Weyl point accompanied by two nodal rings, forming two sets of Weyl nodal point-line fermions near the Fe…
The search for artificial structure with tunable topological properties is an interesting research direction of today's topological physics. Here, we introduce a scheme to realize `topological semimetal states' with a three-dimensional periodic inductor-capacitor (LC) circuit lattice, where the topological nodal-line state and Weyl state can be achieved by tuning the parameters of inductors and capacitors. A tight-binding-like model is derived to analyze the topological properties of the LC circuit lattice. The key characters of the topological states, such as the drumhead-like surface bands f…
By means of first-principles calculations and modeling analysis, we have predicted that the traditional 2D-graphene hosts the topological phononic Weyl-like points (PWs) and phononic nodal line (PNL) in its phonon spectrum. The phonon dispersion of graphene hosts three type-I PWs (both PW1 and PW2 at the BZ corners \emph{K} and \emph{K}', and PW3 locating along the $Γ$-\emph{K} line), one type-II PW4 locating along the $Γ$-\emph{M} line, and one PNL surrounding the centered $Γ$ point in the $q_{x,y}$ plane. The calculations further reveal that Berry curvatures are vanishingly zero throughout t…
Dirac semimetal (DSM) hosts four-fold degenerate isolated band-crossing points with linear dispersion, around which the quasiparticles resemble the relativistic Dirac Fermions. It can be described by a 4 * 4 massless Dirac Hamiltonian which can be decomposed into a pair of Weyl points or gaped into an insulator. Thus, crystal symmetry is critical to guarantee the stable existence. On the contrary, by breaking crystal symmetry, a DSM may transform into a Weyl semimetal (WSM) or a topological insulator (TI). Here, by taking hexagonal LiAuSe as an example, we find that it is a starfruit shaped mu…
We theoretically predict proximity-induced odd-frequency (odd-$ω$) pairing on the surface of a Weyl nodal loop semimetal, characterized by a nodal loop Fermi surface and drumhead-like surface states (DSSs), attached to conventional spin-singlet $s$-wave superconducting leads. Due to the complete spin polarization of the DSS, odd-$ω$ equal-spin triplet pairing is present, and we show that it gives rise to a finite Josephson current. Placing an additional ferromagnet in the junction can also generate odd-$ω$ mixed-spin triplet pairing, but the pairing and current is not affected if the magnetiza…
In mesoscopic physics, the application of a time-periodic drive leads to novel transport behaviour, which is absent in the static regimes. Here we consider a quantum pumping protocol, such that the quasiparticles of Weyl/multi-Weyl and nodal-line semimetals are subjected to a time-periodic rectangular potential well. The presence of an oscillating potential of frequency $ω$ creates equispaced Floquet side-bands with spacing $\hbar ω$. As a result, a Fano resonance is observed when the difference in the Fermi energy (i.e., the energy of the incident quasiparticle), and the energy of one of the …
Weyl nodes can be classified into zero-dimensional (0D) Weyl points (WPs), 1D Weyl nodal lines (WNL) and 2D Weyl nodal surfaces (WNS), which possess finite Chern numbers. Up to date, the largest Chern number of WPs identified in Weyl semimetals is 4, which is thought to be a maximal value for linearly crossing points in solids. On the other hand, whether the Chern numbers of nonzero-dimensional linear crossing Weyl nodal objects have one upper limit is still an open question. In this work, combining angle-resolved photoemission spectroscopy with density functional theory calculations, we show …
Dissipationless transport signature of topological nodal lines
Leibniz Institute for Solid State and Materials Research (IFW Dresden)（莱布尼茨固体的和材料研究所）；Würzburg-Dresden Cluster of Excellence ct.qmat（维尔茨堡-德累斯顿卓越集群 ct.qmat）；Laboratoire de Physique des Solides (LPS Orsay)（固体物理实验室）；CNRS, Laboratoire National des Champs Magnétiques Intenses, Université Grenoble-Alpes, Université Toulouse 3, INSA-Toulouse, EMFL（法国国家科学研究中心，强磁场国家实验室，格勒诺布尔阿尔卑斯大学，图卢兹第三大学，图卢兹国立理工学院，法兰西金属联邦）
We investigate the topological nodal structure of three-dimensional (3D) ZrTe$_5$ driven by Zeeman splitting as a function of the direction of external magnetic (B) field by using a Wannier-function-based tight-binding (WFTB) model obtained from first-principles calculations. It is known that small external stimuli can drive 3D ZrTe$_5$ into different topological phases including Dirac semimetal. In order to emphasize the effect of Zeeman splitting, we consider 3D ZrTe$_5$ in a strong TI phase with a small band gap. With Zeeman splitting greater than the band gap, the WFTB model suggests that …
We study the occurrence of symmetry-enforced topological band crossings in tetragonal crystals with strong spin-orbit coupling. By computing the momentum dependence of the symmetry eigenvalues and the global band topology in the entire Brillouin zone, we determine all symmetry-enforced band crossings in tetragonal space groups. In particular, we classify all Dirac and Weyl degeneracies on points, lines, and planes, and find a rich variety of topological degeneracies. This includes, among others, double Weyl points, fourfold-double Weyl points, fourfold-quadruple Weyl points, Weyl and Dirac nod…
Controllability of ultracold atomic gases has reached an unprecedented level, allowing for experimental realization of the long-sought-after Thouless pump, which can be interpreted as a dynamical quantum Hall effect. On the other hand, Weyl semimetals and Weyl nodal line semimetals with touching points and rings in band structures have sparked tremendous interest in various fields in the past few years. Here, we show that dynamical Weyl points and dynamical 4D Weyl nodal rings, which are protected by the first Chern number on a parameter surface formed by quasi-momentum and time, emerge in a t…
Recently, magnetic topological semimetals have received a lot of attention due to their potential applications in the field of spintronics. By using first-principles calculations, we propose that two ferromagnetic spinel materials of X2MnO4 (X=Li, Na) have Weyl-type nodal chains around the Fermi level. Their stabilities are validated by cohesive energies, phonon dispersions, and elastic constants. The nodal chains are composed of two types of nodal loops, which are protected by the glide operation Mz, the mirror operation M101 and their equivalent. The drumhead surface states are observed on t…
In parallel to electronic systems, the concept of topology has been extended to phonons, which has led to the birth of topological phonons. Very recently, nodal point phonons, nodal line phonons, and nodal surface phonons have been proposed, and a handful of candidate materials have been predicted in solid-state materials. In this work, based on symmetry analysis and first-principles calculations, we propose that hourglass Weyl nodal line (HWNL) phonons and Dirac nodal line (DNL) phonons coexist in the phonon dispersion of a single material, KCuS, with a $Pnma$-type structure. The HWNLs and DN…
Manipulating the spin degrees of freedom of electrons affords an excellent platform for exploring novel quantum states in condensed-matter physics and material science. Based on first-principles calculations and analysis of crystal symmetries, we propose a fully spin-polarized composite semimetal state, which is combined with the one-dimensional nodal lines and two-dimensional nodal surfaces, in the half-metal material CaFeO$_3$. In the nodal line-surface states, the Baguenaudier-like nodal lines feature six rings linked together, which are protected by the three independent symmetry operation…
Nodal line semimetals in two-dimensional (2-D) materials have attracted intense attention currently. From fundamental physics and spintronic applications points of view, high Curie temperature ferromagnetic (FM) ones with nodal lines robust against spin-orbit coupling (SOC) are significantly in desirable. Here, we propose that FM K2N monolayer is such Weyl nodal line semimetal. We show that K2N monolayer is dynamically stable, and has a FM ground magnetic state with the out-of-plane [001] magnetization. It shows two nodal lines in the low-energy band structures. Both nodal lines are robust aga…
By utilizing symmetry analysis and electronic structure calculations, we investigated the low-temperature orthorhombic phase of Ag$_{2}$Se in ${\cal SG}$~17. In addition to the discovery of a nodal plane at $k_{z}=π$ protected by the joint operation of time-reversal (${\cal T}$) and the 2-fold screw rotation $S_{2z}$, we found 24 Weyl points mainly residing at the $k_{y}=0$ plane with notable Fermi arc and large quasiparticle interference pattern (QPI). Due to the absence of mirror symmetry, a pair of Weyl points with opposite chirality reside at different binding energies, which makes this sy…
We study the interplay of disorder and bandstructure topology in a Weyl semimetal with a tilted conical spectrum around the Weyl points. The spectrum of particles is given by the eigenvalues of a non-Hermitian matrix, which contains contributions from a Weyl Hamiltonian and complex self-energy due to electron elastic scattering on disorder. We find that the tilt-induced matrix structure of the self-energy gives rise to either a flat band or a nodal line segment at the interface of the electron and hole pockets in the bulk bandstructure of type-II Weyl semimetals depending on the Weyl cone incl…
Weyl semimetals (WSMs) have Weyl nodes where conduction and valence bands meet in the absence of inversion or time-reversal symmetry (TRS), or both. Interesting phenomena are expected in WSMs such as the chiral magnetic effect, anomalous Hall conductivity or Nernst effect, and unique quantum oscillations. The TRS-broken WSM phase can be driven from a topological Dirac semimetal (DSM) by magnetic field or magnetic dopants, considering that DSMs have degenerate Weyl nodes stabilized by rotational symmetry, i.e. Dirac nodes. Here we develop a Wannier-function-based tight-binding (WF-TB) model to …
For topological materials with coexistence of Weyl nodes and nodal rings, the surface-state configuration and connection are unique yet have never been studied and discussed before. In this paper, we predict a ferromagnetic (FM) material, Cs2MoCl6, with coexistence of Weyl and nodering fermions in its spinful FM electronic band structure, which is unusual since FM materials are very rare in nature and node-ring band crossings will usually open a gap when spin-orbit coupling (SOC) is taken into consideration. We find that the surface states of Cs2MoCl6 show different properties along different …
Although topological invariants have been introduced to classify the appearance of protected electronic states at surfaces of insulators, there are no corresponding indexes for Weyl semimetals whose nodal points may appear randomly in the bulk Brillouin Zone (BZ). Here we use a well-known result that every Weyl point acts as a Dirac monopole and generates integer Berry flux to search for the monopoles on rectangular BZ grids that are commonly employed in self-consistent electronic structure calculations. The method resembles data mining technology of computer science and is demonstrated on loc…
Based on first-principles calculations, we predict that the superconducting MgB$_2$ with a AlB$_2$-type centrosymmetric lattice host the so-called phononic topological Weyl nodal lines (PTWNLs) on its bulk phonon spectrum. These PTWNLs can be viewed as countless Weyl points (WPs) closely aligned along the straight lines in the $-$H-K-H direction within the three-dimensional Brillouin zone (BZ). Their topological non-trivial natures are confirmed by the calculated Berry curvature distributions on the planes perpendicular to these lines. These lines are highly unique, because they exactly locate…
We construct a generic two-band model which can describe topological Weyl semimetals with multiple closed Weyl loops. All the existing multi-Weyl-loop semimetals including the nodal-net, or nodal-chain and Hopf-link states can be examined within one same framework. Based on a two-loop model, the corresponding drum-head surface states for these topologically different bulk states are studied and compared with each other. The connection of our model with Hopf insulators is also discussed. Furthermore, to identify experimentally these topologically different Weyl semimetal states, especially dist…
Here, we systematically investigate the structure, phase stability, half-metallicity, and topological electronic structure for a new topological spintronic material NaV2O4. The material has a tetragonal structure with excellent dynamical and thermal stabilities. It shows a half-metallic ground state, where only the spin-up bands present near the Fermi level. These bands form a Weyl nodal line close to the Fermi level, locating in the kz = 0 plane. The nodal line is robust against SOC, under the protection of the mirror symmetry. The nodal line band structure is very clean, thus the drumhead su…
Symmetry-Protected Weyl Nodal Loops in a Triangular Altermagnet
University of Utah（犹他大学）；Johns Hopkins University（约翰斯·霍普金斯大学）；Oak Ridge National Laboratory（橡树岭国家实验室）；Australian Nuclear Science and Technology Organisation（澳大利亚核科学和技术组织）；The University of Sydney（悉尼大学）
As a novel type of fermionic state, hybrid nodal loop with the coexistence of both type-I and type- II band crossings has attracted intense research interest. However, it remains a challenge to realize hybrid nodal loop in both two-dimensional (2D) materials and in ferromagnetic (FM) materials. Here, we propose the first FM hybrid nodal loop in 2D CrN monolayer. We show that the material has a high Curie temperature (> 600 K) FM ground state, with the out-of-plane [001] magnetization. It shows a half-metallic band structure with two bands in the spin-up channel crossing each other near the Fer…
Using both an effective three-band model and {\it ab initio} calculations, we have investigated various topological features in the cubic ferromagnetic $5d^{1,2}$ systems showing large spin-orbit coupling (SOC): Ba$_2$NaOsO$_6$, Sr$_2$SrOsO$_6$, and Ba$_2$$B$ReO$_6$ ($B$= Mg, Zn). In the presence of time-reversal symmetry (${\cal T}$), spinless Dirac nodal loops linked to each other at the $W$ points appear in the mirror planes. Remarkably, breaking ${\cal T}$ leads to spinful magnetic Weyl nodal loops (MWNLs) that are robust even at large SOC and correlation strength $U$ variation due to the …
Magnetic topological quantum materials have attracted great attention due to their exotic topological quantum physics induced by the interplay among crystalology, magnetism, and topology, which is of profound importance to fundamental research and technology applications. However, limited materials are experimentally available, most of whom are realized by magnetic impurity doping or heterostructural constructions. In this work, based on the first-principles calculations, we predict that double perovskite Ba2CdReO6 is an intrinsic ferromagnetic topological semi-half-metal, while the ferrimagne…
Surface States in Strain-Induced Nodal-Line Topological Semiconductors
Centro de Física de Materiales (CFM-MPC), Centro Mixto CSIC-UPV/EHU（材料物理中心（CFM-MPC），CSIC-UPV/EHU联合中心）；Departamento de Polímeros y Materiales Avanzados: Física, Química y Tecnología, Facultad de Química, University of the Basque Country UPV/EHU（巴斯克大学化学学院先进聚合物与材料系：物理、化学与技术）；Donostia International Physics Center (DIPC)（圣塞巴斯蒂安国际物理中心（DIPC））；IKERBASQUE, Basque Foundation for Science（伊克尔巴斯基克，巴斯克科学基金会）；Department of Physics and Astronomy, Ohio University（俄亥俄大学物理与天文学系）
Recently, it was pointed out that all chiral crystals with spin-orbit coupling (SOC) can be Kramers Weyl semimetals (KWSs) which possess Weyl points pinned at time-reversal invariant momenta. In this work, we show that all achiral non-centrosymmetric materials with SOC can be a new class of topological materials, which we term Kramers nodal line metals (KNLMs). In KNLMs, there are doubly degenerate lines, which we call Kramers nodal lines (KNLs), connecting time-reversal invariant momenta. The KNLs create two types of Fermi surfaces, namely, the spindle torus type and the octdong type. Interes…
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 gapp…
Materials containing multiple topological characteristics become more exotic when combined with noncentrosymmetric crystal structures and unusual magnetic phases such as the compensated half-metal state, which is gapped in one spin direction and conducting in the other. First principles calculations reveal these multiple topological features in the compensated half-metal Cr$_2$CoAl having neither time-reversal nor inversion symmetries. In the absence of (minor) spin-orbit coupling (SOC), there are (1) a total of twelve pairs of magnetic Weyl points, (2) three distinct sets of triple nodal poin…
A large Berry curvature in the vicinity of the Fermi energy is required in order to obtain a large anomalous Hall and Nernst effect. This Berry curvature can be induced by Weyl points and gapped nodal lines. One of the possible mechanisms takes place in systems with a symmetry group where mirror planes lead to protected nodal line structures. When these mirror symmetries are broken, e. g. via fixing a magnetization direction, a gap in the former nodal line can create Weyl points and a large Berry curvature along the gapped lines. In this work we study this effect in a minimal effective model a…
The band topology of magnetic semimetals is of interest both from the fundamental science point of view and with respect to potential spintronics and memory applications. Unfortunately, only a handful of suitable topological semimetals with magnetic order have been discovered so far. One such family that hosts these characteristics is the antiperovskites, A$_3$BO, a family of 3D Dirac semimetals. The A=Eu$^{2+}$ compounds magnetically order with multiple phases as a function of applied magnetic field. Here, by combining band structure calculations with neutron diffraction and magnetic measurem…
