Materials with triply-degenerate nodal points in their low-energy electronic spectrum produce crystalline-symmetry-enforced three-fold fermions, which conceptually lie between the two-fold Weyl and four-fold Dirac fermions. Here we show how a silver-based Dirac semimetal BaAgAs realizes three-fold fermions through our first-principles calculations combined with a low-energy effective $\mathbf{k.p}$ model Hamiltonian analysis. BaAgAs is shown to harbor triply-degenerate nodal points, which lie on its $C_{3}$ rotation axis, and are protected by the $C_{6v}$($C_2\otimes C_{3v}$) point-group symmetry in the absence of spin-orbit coupling (SOC) effects. When the SOC is turned on, BaAgAs transitions into a nearly-ideal Dirac semimetal state with a pair of Dirac nodes lying on the $C_{3}$ rotation axis. We show that breaking inversion symmetry in the BaAgAs$_{1-x}$P$_x$ alloy yields a clean and tunable three-fold fermion semimetal. Systematic relaxation of other symmetries in BaAgAs generates a series of other topological phases. BaAgAs materials thus provide an ideal platform for exploring tunable topological properties associated with a variety of different fermionic excitations.
We classify all possible gap-closing procedures which can be achieved in two-dimensional time-reversal invariant noncentrosymmetric systems. For exhaustive classification, we examine the space group symmetries of all 49 layer groups lacking inversion taking into account spin-orbit coupling. Although a direct transition between two insulators is generally predicted to occur when a band crossing happens at a general point in the Brillouin zone, we find that a variety of stable semimetal phases with point or line nodes can also arise due to the band crossing in the presence of additional crystall…
Based on first-principles study, we report the finding of a new topological semimetal LiBaBi in half-Heusler phase. The remarkable feature of this nonmagnetic, inversion-symmetry-breaking material is that it consists of only simple $s$- and $p$-block elements. Interestingly, the material is ordinary insulator in the absence of spin-orbit coupling (SOC) and becomes nodal-surface topological semimetal showing drumhead states when SOC is included. This is in stark contrast to other nodal-line and nodal-surface semimetals, where the extended nodal structure is destroyed once SOC is included. Impor…
Recently, three-component new fermions in topological semimetal MoP are experimentally observed, which may have potential applications like topological qubits, low-power electronics and spintronics. These are closely related to thermal transport properties of MoP. In this work, the phonon transport of MoP is investigated by solving the linearized phonon Boltzmann equation within the single-mode relaxation time approximation (RTA). The calculated room-temperature lattice thermal conductivity is 18.41 $\mathrm{W m^{-1} K^{-1}}$ and 34.71 $\mathrm{W m^{-1} K^{-1}}$ along the in- and cross-plane d…
The "Hydrogen atom" of magnetic Weyl semimetals, with the minimum number of Weyl points, have received growing attention recently due to the possible presence of Weyl-related phenomena. Here, we report a nontrivial electronic structure of the ferromagnetic alluaudite-type compound K$_{2}$Mn$_3$(AsO$_{4}$)$_3$. It exhibits only a pair of Weyl points constrained in the $z$-direction by the two-fold rotation symmetry, leading to extremely long Fermi arc surface states. In addition, the study of its low-energy effective model results in the discovery of various topological superconducting states, …
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 impr…
We propose a class of nodal line semimetals that host an eight-fold degenerate double Dirac nodal line (DDNL) with negligible spin-orbit coupling. We find only 5 of the 230 space groups host the DDNL. The DDNL can be considered as a combination of two Dirac nodal lines, and has a trivial Berry phase. This leads to two possible but completely different surface states, namely, a torus surface state covering the whole surface Brillouin zone and no surface state at all. Based on first-principles calculations, we predict that the hydrogen storage material LiBH is an ideal DDNL semimetal, where the …
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…
Three dimensional (3D) Dirac semimetal is a novel state of quantum matter, characterized by the gapless bulk four-fold degeneracy near Fermi energy. Soon after its discovery, the classification of stable 3D Dirac semimetals with inversion and rotational symmetry have been studied. However, only ten out of thirty-two point groups have both inversion and rotational symmetry, and we need a more complete classification of stable 3D Dirac semimetals. Here we classify stable 3D Dirac semimetals with reflection symmetry and rotational symmetry in the presence of time reversal symmetry, which belong t…
Pyrite-type PdSb$_2$ with a nonsymmorphic cubic structure has been predicted to host six-fold-degenerate exotic fermions beyond the Dirac and Weyl fermions. Though magnetotransport measurements on PdSb$_2$ suggest its topologically nontrivial character, direct spectroscpic study of its band structure remains absent. Here, by utilizing high-resolution angle-resolved photoemission spectroscopy, we present a systematic study on its bulk and surface electronic structure. Through careful comparison with first-principles calculations, we verify the existence of six-fold fermions in PdSb$_2$, which a…
We theoretically study the three-dimensional topological semimetals with nodal surfaces protected by crystalline symmetries. Different from the well-known nodal-point and nodal-line semimetals, in these materials, the conduction and valence bands cross on closed nodal surfaces in the Brillouin zone. We propose different classes of nodal surfaces, both in the absence and in the presence of spin-orbit coupling (SOC). In the absence of SOC, a class of nodal surfaces can be protected by spacetime inversion symmetry and sublattice symmetry and characterized by a $\mathbb{Z}_2$ index, while another …
Dirac nodal line semimetals (DNLSs) host relativistic quasiparticles in their one-dimensional (1D) Dirac nodal line (DNL) bands that are protected by certain crystalline symmetries. Their novel low-energy fermion quasiparticle excitations and transport properties invite studies of relativistic physics in the solid state where their linearly dispersing Dirac bands cross at continuous lines with four-fold degeneracy. In materials studied up to now, the four-fold degeneracy, however, has been vulnerable to suppression by the ubiquitous spin-orbit coupling (SOC). Despite the current effort to disc…
In general, the stability of a band crossing point indicates the presence of a quantized topological number associated with it. In particular, the recent discovery of three-dimensional Dirac semimetals in Na$_{3}$Bi and Cd$_{3}$As$_{2}$ demonstrates that a Dirac point with four-fold degeneracy can be stable as long as certain crystalline symmetries are supplemented in addition to the time-reversal and inversion symmetries. However, the topological charges associated with Na$_{3}$Bi and Cd$_{3}$As$_{2}$ are not clarified yet. In this work, we identify the topological charge of three-dimensional…
Based on the first-principles study, we report a new set of topological semimetals (TiS, TiSe, TiTe, HfS, HfSe, HfTe and ZrS) which show the co-existence of a nodal-ring and triply-degenerate points. The two-fold degenerate one-dimensional nodal ring structure in the bulk Brillouin zone exhibits the characteristic drumhead surface states. In addition to this, a peculiar band crossing along the $k_z$ direction takes place consisting of a point-crossing with three-fold band degeneracy. These triply-degenerate points give rise to "nexus" fermions as quasiparticles having no analogous elementary p…
A three-dimensional (3D) Dirac semimetal is the 3D analog of graphene whose bulk band shows a linear dispersion relation in the 3D momentum space. Since each Dirac point with four-fold degeneracy carries a zero Chern number, a Dirac semimetal can be stable only in the presence of certain crystalline symmetries. In this work, we propose a general framework to classify stable 3D Dirac semimetals. Based on symmetry analysis, we show that various types of stable 3D Dirac semimetals exist in systems having the time-reversal, inversion, and uniaxial rotational symmetries. There are two distinct clas…
The theoretical proposal of chiral fermions in topological semimetals has led to a significant effort towards their experimental realization. In particular, the Fermi surfaces of chiral semimetals carry quantized Chern numbers, making them an attractive platform for the observation of exotic transport and optical phenomena. While the simplest example of a chiral fermion in condensed matter is a conventional $|C|=1$ Weyl fermion, recent theoretical works have proposed a number of unconventional chiral fermions beyond the Standard Model which are protected by unique combinations of topology and …
The circular photogalvanic effect (CPGE) is the only possible quantized signal in Chiral Weyl and multi-fold semimetals with inversion and mirror symmetries broken. Here, we review CPGE in the chiral multifold semimetals in terms of classification of CPGE tensor, the quantization of CPGE from k.p effective model and topological semimetal RhSi family. Firstly, we give complete symmetric analysis of CPGE tensors for all nonmagnetic point groups, and get a table classifying matrix of response tensors. Secondly, the CPGE becomes a quantized response in the noncentrosymmetric topological semimetals…
Motivated by the recent experimental observation of anomalous magneto-transport properties near the Mott quantum critical point (QCP) of pyrochlore iridates, we study the generic topological band structure near QCP in the presence of magnetic field. We have found that the competition between different energy scales can generate various topological semi-metal phases near QCP. Here the central role is played by the presence of a quadratic band crossing (QBC) with four-fold degeneracy in the paramagnetic band structure. Due to the large band degeneracy and strong spin-orbit coupling, the degenera…
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…
The past decade has seen a proliferation of topological materials for both insulators and semimetals in electronic systems and classical waves. Topological semimetals exhibit topologically protected band degeneracies, such as nodal points and nodal lines. Dirac nodal line semimetals (DNLS), which own four-fold line degeneracy, have drawn particular attention. DNLSs have been studied in electronic systems but there is no photonic DNLS. Here in this work, we provide a new mechanism which is unique for photonic systems to investigate a stringent photonic DNLS. When truncated, the photonic DNLS ex…
Time-reversal broken Weyl semimetals have attracted much attention recently, but certain aspects of their behavior, including the evolution of their Fermi surface topology and anomalous Hall conductivity with Fermi-level position, have remained underexplored. A promising route to obtain such materials may be to start with a nonmagnetic Dirac semimetal and break time-reversal symmetry via magnetic doping or magnetic proximity. Here we explore this scenario in the case of the Dirac semimetal Cd$_{3}$As$_{2}$, based on first-principles density-functional calculations and subsequent low-energy mod…
Unconventional excitations and orbital-driven low-energy dispersions in chiral topological semimetals PdAsS, PdSbSe, and PdBiTe: a first-principles study
Given the importance of crystal symmetry for the emergence of topological quantum states, we have studied, as exemplified in NbNiTe2, the interplay of crystal symmetry, atomic displacements (lattice vibration), band degeneracy, and band topology. For NbNiTe2 structure in space group 53 (Pmna) - having an inversion center arising from two glide planes and one mirror plane with a 2-fold rotation and screw axis - a full gap opening exists between two band manifolds near the Fermi energy. Upon atomic displacements by optical phonons, the symmetry lowers to space group 28 (Pma2), eliminating one gl…
Non-symmorphic symmetries protect Dirac line nodes in square net materials. This phenomenon has been most prominently observed in ZrSiS. Here, we systematically study the symmetry-protected nodal fermions that result from different ways of embedding the square net into a larger unit cell. Surprisingly, we find that a nonsymmorphic space group is not a necessary condition for a filling enforced semimetal: symmorphic space groups can also host nodal fermions that are enforced by band folding and electron count, that is, a combination of a particular structural motif combined with electron fillin…
We report the optical conductivity in high-quality crystals of the chiral topological semimetal CoSi, which hosts exotic quasiparticles known as multifold fermions. We find that the optical response is separated into several distinct regions as a function of frequency, each dominated by different types of quasiparticles. The low-frequency intraband response is captured by a narrow Drude peak from a high-mobility electron pocket of double Weyl quasi-particles, and the temperature dependence of the spectral weight is consistent with its Fermi velocity. By subtracting the low-frequency sharp Drud…
Usually the quantum spin Hall states are expected to possess gapless, helical edge modes. Are there clean, non-interacting, quantum spin Hall states without gapless, edge modes? We show the generic, $n$-fold-symmetric, momentum planes of three-dimensional, stable Dirac semi-metals, which are orthogonal to the direction of nodal separation are examples of such generalized quantum spin Hall systems. We demonstrate that the planes lying between two Dirac points and the celebrated Bernevig-Zhang-Hughes model support identical quantized, non-Abelian Berry flux of magnitude $2 π$. Consequently, both…
We study the electronic structure change of yttrium trihydride $\mathrm{YH_3}$ by applying a hydrostatic pressure. At zero pressure, $\mathrm{YH_3}$ has the structure with energy favored symmetry group $P\bar{3}c1$ (165). From first principle calculation, we argue that the band crossings are caused by overlapping of an electron- and hole-like bands. Besides the space inversion symmetry ($\mathcal{I}$) and the time reversal symmetry, the band structure also exhibits an approximate particle-hole symmetry. Thus, $\mathrm{YH_3}$ can be viewed as a pseudo nodal surface semimetal belongs to class BD…
Although the richness of spatial symmetries has led to a rapidly expanding inventory of possible topological crystalline (TC) phases of electrons, physical realizations have been slow to materialize due to the practical difficulty to ascertaining band topology in realistic calculations. Here, we integrate the recently established theory of symmetry indicators of band topology into first-principle band-structure calculations, and test it on a databases of previously synthesized crystals. The combined algorithm is found to efficiently unearth topological materials and predict topological propert…
Higher-fold chiral fermions that go beyond two-fold Weyl fermions have recently been reported in crystalline systems. Here, we focus on such excitations in several binary, ternary and quaternary alloys/compounds with CoGe, BiSbPt and KMgBO3 as the representative examples that belong to the crystal space group (SG) 198. We found distinct three-fold, four-fold and six-fold chiral fermions in the bulk via Density Functional computations. We provide general symmetry arguments for the protection of these degeneracies with special emphasis on the four-fold fermions. Our surface spectra simulations s…
Dirac semimetal is a phase of matter, whose elementary excitation is described by the relativistic Dirac equation. In the limit of zero mass, its parity-time symmetry enforces the Dirac fermion in the momentum space, which is composed of two Weyl fermions with opposite chirality, to be non-chiral. Inspired by the flavor symmetry in particle physics, we theoretically propose a massless Dirac-like equation yet linking two Weyl fields with the identical chirality by assuming SU(2) isospin symmetry, independent of the space-time rotation exchanging the two fields. Dramatically, such symmetry is hi…
We instigate the angle-dependent magnetoresistance (AMR) of the layered nodal-line Dirac semimetal ZrSiS for the in-plane and out-of-plane current directions. This material has recently revealed an intriguing butterfly-shaped in-plane AMR that is not well understood. Our measurements of the polar out-of-plane AMR show a surprisingly different response with a pronounced cusp-like feature. The maximum of the cusp-like anisotropy is reached when the magnetic field is oriented in the $a$-$b$ plane. Moreover, the AMR for the azimuthal out-of-plane current direction exhibits a very strong four-fold …
Magnetic topological materials have recently drawn significant importance and interest, due to their topologically nontrivial electronic structure within spontaneous magnetic moments and band inversion. Based on first-principles calculations, we propose that chromium dioxide, in its ferromagnetic pyrite structure, can realize one pair of 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 Weyl points between the $(N-1)$th and $N$th bands also appear close to the Fermi level due to the complex topological electronic …
Recent interest in topological semimetals has lead to the proposal of many new topological phases that can be realized in real materials. Next to Dirac and Weyl systems, these include more exotic phases based on manifold band degeneracies in the bulk electronic structure. The exotic states in topological semimetals are usually protected by some sort of crystal symmetry and the introduction of magnetic order can influence these states by breaking time reversal symmetry. Here we show that we can realize a rich variety of different topological semimetal states in a single material, $\rm CeSbTe$. …
We show the occurence of Dirac, Triple point, Weyl semimetal and topological insulating phase in a single ternary compound using specific symmetry preserving perturbations. Based on {\it first principle} calculations, \textbf{\textit{k.p}} model and symmetry analysis, we show that alloying induced precise symmetry breaking in SrAgAs (space group P6$_3/mmc$) leads to tune various low energy excitonic phases transforming from Dirac to topological insulating via intermediate triple point and Weyl semimetal phase. We also consider the effect of external magnetic field, causing time reversal symmet…
Ferromagnetic topological semimetals due to their band topology co-existing with intrinsic magnetization exerted important influences on early study of topological fermions. However, they have not been observed in experiments up to now. In this work, we propose that rutile CrO$_{2}$, a widely used half-metallic ferromagnetic material in magnetic recording taps, exhibits unexpected ferromagnetic topological features. Using first-principles calculations and symmetry analysis, we reveal that rutile CrO$_2$ hosts the triple nodal points in the absence of spin orbital coupling (SOC). By taking into…
Symmetry-protected non-trivial states in chiral topological materials hold immense potential for fundamental science and technological advances. Here, we report electrical transport, quantum oscillations, and electronic structure results of a single crystal of chiral quantum material $\rm PtAl$. Based on the de Haas-van Alphen (dHvA) oscillations, we show that the smallest Fermi pocket ($α$) possesses a non-trivial Berry phase $1.16$$π$. The band associated with this Fermi pocket carries a linear energy dispersion over a substantial energy window of $\sim$700 meV that is further consistent wit…
Discovering Dirac fermions with novel properties has become an important front in condensed matter and materials sciences. Here, we report the observation of unusual Dirac fermion states in a strongly-correlated electron setting, which are uniquely distinct from those of graphene and conventional topological insulators. In strongly-correlated cerium monopnictides, we find two sets of highly anisotropic Dirac fermions that interpenetrate each other with negligible hybridization, and show a peculiar four-fold degeneracy where their Dirac nodes overlap. Despite the lack of protection by crystalli…
Double-Weyl fermions, as novel topological states of matter, have been mostly discussed in nonmagnetic materials. Here, based on density-functional theory and symmetry analysis, we propose the realization of fully spin-polarized double-Weyl fermions in a family ferromagnetic materials X2RhF6 (X= K, Rb, Cs). These materials have the half-metal ground states, where only the bands from the spin-down channel present near the Fermi energy. The spin-down bands form a pair of triply degenerate nodal points (TDNPs) if spin-orbit coupling (SOC) is not included. Under SOC, one TDNP splits into two doubl…
