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Very recently the topological Weyl semimetal (WSM) state was predicted in the noncentrosymmetric compounds NbP, NbAs, TaP, and TaAs and soon led to photoemission and transport experiments to verify the presumed topological properties such as Fermi arcs (unclosed Fermi surfaces) and the chiral anomaly. In this work we have performed fully ab initio calculations of the surface band structures of these four WSM materials and revealed the Fermi arcs with spin-momentum-locked spin texture. On the (001) polar surface, the shape of the Fermi surface depends sensitively on the surface terminations (cations or anions), although they exhibit the same topology with arcs. The anion (P or As) terminated surfaces are found to fit recent photoemission measurements well. Such surface potential dependence indicates that the shape of the Fermi surface can be sensitively manipulated by depositing guest species (such as K atoms), as we demonstrate. On the polar surface of a WSM without inversion symmetry, Rashba-type spin polarization naturally exists in the surface states and leads to strong spin texture. By tracing the spin polarization of the Fermi surface, one can distinguish Fermi arcs from trivial Fermi circles. The four compounds NbP, NbAs, TaP, and TaAs present an increasing amplitude of spin-orbit coupling (SOC) in band structures. By comparing their surface states, we reveal the evolution of topological Fermi arcs from the spin-degenerate Fermi circle to spin-split arcs when the SOC increases from zero to a finite value. Our work presents a comprehensive understanding of the topological surface states of WSMs, which will especially be helpful for future spin-revolved photoemission and transport experiments. [ABSTRACT FROM AUTHOR]

Unlike time-reversal topological insulators, surface metallic states with Dirac cone dispersion in the recently discovered topological crystalline insulators (TCIs) are protected by crystal symmetry. To date, TCI behaviors have been observed in SnTe and the related alloys Pbi1-xSnxSe/Te, which incorporate heavy elements with large spin-orbit coupling (SOC). Here, by combining first-principles and ab initio tight-binding calculations, we report the formation of a TCI in relatively lighter rocksalt SnS and SnSe. This TCI is characterized by an even number of Dirac cones at the high-symmetry (001), (110), and (111) surfaces, which are protected by the reflection symmetry with respect to the (110) mirror plane. We find that both SnS and SnSe have an intrinsically inverted band structure even without the SOC and the SOC is necessary only to open the bulk band gap. The bulk band gap evolution upon volume expansion reveals a topological transition from an ambient pressure TCI to a topologically trivial insulator. Our results indicate that the SOC alone is not sufficient to drive the topological transition. [ABSTRACT FROM AUTHOR]

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 ABi (A = Na, K, Rb) are Dirac semimetals with bulk 3D Dirac points protected by crystal symmetry. They possess nontrivial 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. [ABSTRACT FROM AUTHOR]

We explore the topological behavior of the binary Zintl phase of the alkaline-earth-metal-based compounds Sr2Pb and Sr2Sn using both standard and hybrid density functional theory. It is found that Sr2Pb lies on the verge of a topological instability which can be suitably tuned through the application of a small uniaxial expansion strain (>3%). The resulting nontrivial topologically insulating state displays well-defined metallic states in the Sr2Pb(010) surface, whose evolution is studied as a function of the film thickness. [ABSTRACT FROM AUTHOR]

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 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 points by rotating the moment to the [111] direction. Interestingly, we identify a composite semimetal phase featuring the coexistence of a nodal line and Weyl points with the moment in the [110] direction. Topological surface states and anomalous Hall conductivity, which are 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 structures. [ABSTRACT FROM AUTHOR]

Noncentrosymmetric metals are anticipated to exhibit a dc photocurrent in the nonlinear optical response caused by the Berry curvature dipole in momentum space. Weyl semimetals (WSMs) are expected to be excellent candidates for observing these nonlinear effects because they carry a large Berry curvature concentrated in small regions, i.e., near the Weyl points. We have implemented the semiclassical Berry curvature dipole formalism into an ab initio scheme and investigated the second-order nonlinear response for two representative groups of materials: the TaAs-family type-I WSMs and the MoTe2-family type-II WSMs. Both types of WSMs exhibited a Berry curvature dipole in which type-II Weyl points are usually superior to the type-I WSM because of the strong tilt. Corresponding nonlinear susceptibilities in several materials promise a nonlinear Hall effect in the dc field limit, which is within the experimentally detectable range. [ABSTRACT FROM AUTHOR]

A Weyl semimetal discovered recently, NbP, exhibits two groups of Weyl points with one group lying inside the kz = 0 plane and the other group staying away from this plane. All Weyl points have been assumed to be type I, in which the Fermi surface (Fs) shrinks into a point as the Fermi energy crosses the Weyl point. In this paper, we have revealed that the second group of Weyl points are actually type II, which are found to be touching points between the electron and hole pockets in the FS. Corresponding Weyl cones are strongly tilted along a line approximately 17° off the kz axis in the kx - kz (or ky - kz) plane, violating the Lorentz symmetry but still giving rise to Fermi arcs on the surface. Therefore, NbP exhibits both type-I (kz = 0 plane) and type-II (kz ≠ 0 plane) Weyl points. [ABSTRACT FROM AUTHOR]

We have found Dirac nodal lines (DNLs) in the band structures of metallic rutile oxides IrO2, OsO2, and RuO2 and have revealed a large spin Hall conductivity contributed by these nodal lines, which explains a strong spin Hall effect (SHE) of IrO2 discovered recently. Two types of DNLs exist. The first type forms DNL networks that extend in the whole Brillouin zone and appears only in the absence of spin-orbit coupling (SOC), which induces surface states on the boundary. Because of SOC-induced band anticrossing, a large intrinsic SHE can be realized in these compounds. The second type appears at the Brillouin zone edges and is stable against SOC because of the protection of nonsymmorphic symmetry. Besides reporting these DNL materials, our work reveals the general relationship between DNLs and the SHE, indicating a way to apply Dirac nodal materials for spintronics. [ABSTRACT FROM AUTHOR]

We have carried out a comprehensive study of the intrinsic anomalous Hall effect and spin Hall effect of several chiral antiferromagnetic compounds Mn3X (X = Ge, Sn, Ga, Ir, Rh and Pt) by ab initio band structure and Berry phase calculations. These studies reveal large and anisotropic values of both the intrinsic anomalous Hall effect and spin Hall effect. The Mn3X materials exhibit a noncollinear antiferromagnetic order which, to avoid geometrical frustration, forms planes of Mn moments that are arranged in a Kagome-type lattice. With respect to these Kagome planes, we find that both the anomalous Hall conductivity (AHC) and the spin Hall conductivity (SHC) are quite anisotropic for any of these materials. Based on our calculations, we propose how to maximize AHC and SHC for different materials. The band structures and corresponding electron filling, that we show are essential to determine the AHC and SHC, are compared for these different compounds. We point out that Mn3Ga shows a large SHC of about 600 (ħ/e)(Ωcm)-1. Our work provides insights into the realization of strong anomalous Hall effects and spin Hall effects in chiral antiferromagnetic materials. [ABSTRACT FROM AUTHOR]

We present a quasiparticle interference study of clean and Mn surface-doped TaAs, a prototypical Weyl semimetal, to test the screening properties as well as the stability of Fermi arcs against Coulomb and magnetic scattering. Contrary to topological insulators, the impurities are effectively screened in Weyl semimetals. The adatoms significantly enhance the strength of the signal such that theoretical predictions on the potential impact of Fermi arcs can be unambiguously scrutinized. Our analysis reveals the existence of three extremely short, previously unknown scattering vectors. Comparison with theory traces them back to scattering events between large parallel segments of spin-split trivial states, strongly limiting their coherence. In sharp contrast to previous work [R. Batabyal et al., Sci. Adv. 2, e1600709 (2016)], where similar but weaker subtle modulations were interpreted as evidence of quasiparticle interference originating from Femi arcs, we can safely exclude this being the case. Overall, our results indicate that intra-as well as inter-Fermi arc scattering are strongly suppressed and may explain why--in spite of their complex multiband structure--transport measurements show signatures of topological states in Weyl monopnictides. [ABSTRACT FROM AUTHOR]

Since their discovery, topological insulators are expected to be ideal spintronic materials owing to the spin currents carried by surface states with spin-momentum locking. However, the bulk doping problem remains an obstacle that hinders such an application. In this work, we predict that a newly discovered family of topological materials, the Weyl semimetals, exhibits a large intrinsic spin Hall effect that can be utilized to generate and detect spin currents. Our ab initio calculations reveal a large spin Hall conductivity in the TaAs family of Weyl materials. Considering the low charge conductivity of semimetals, Weyl semimetals are believed to present a larger spin Hall angle (the ratio of the spin Hall conductivity over the charge conductivity) than that of conventional spin Hall systems such as the 4d and 5d transition metals. The spin Hall effect originates intrinsically from the bulk band structure of Weyl semimetals, which exhibit a large Berry curvature and spin-orbit coupling, so the bulk carrier problem in the topological insulators is naturally avoided. Our work not only paves the way for employing Weyl semimetals in spintronics, but also proposes a new guideline for searching for the spin Hall effect in various topological materials. [ABSTRACT FROM AUTHOR]

Starting from the three-dimensional Dirac semimetal in Na3Bi, we found a topological insulator (TI) in the known compound of NaBaBi by extra pressure. The TI of NaBaBi can be viewed as the distorted version of Na3Bi with breaking inversion symmetry. When the exchange-correlation energy is considered in generalized gradient approximation (GGA), the TI phase has a band inversion between the Bi-p and Na-s orbitals. Since GGA often overestimates the band inversion, we also performed more accurate calculations by using hybrid functional theory (HSE). From HSE calculations we found that NaBaBi exhibits as a trivial insulator at zero pressure, and the other TI phase with p-d inversion can be achieved by pressure. Though both of two TI phases have Dirac-cone-type surface states, they have opposite spin textures. In the upper cone, a lefthanded spin texture exists for the s-p inverted phase (similar to a common TI, e.g., Bi2Se3), whereas a righthanded spin texture appears for the p-d inverted phase. This work presents a prototype model of a TI exhibits righthanded spin texture. [ABSTRACT FROM AUTHOR]

We studied the square-octagonal lattice of the transition metal dichalcogenide MX2 (with M=Mo, W; X=S, Se, and Te), as an isomer of the normal hexagonal compound of MX2. By band-structure calculations, we observe the graphene-like Dirac band structure in a rectangular lattice of MX2 with nonsymmorphic space group symmetry. Two bands with van Hove singularity points cross each at the Fermi energy, leading to two Dirac cones that locate at opposite momenta. Spin-orbit coupling can open a gap at these Dirac points, inside which gapless topological edge states exists as the quantum spin Hall (QSH) effect, the 2D topological insulator. [ABSTRACT FROM AUTHOR]

We investigate the orthorhombic phase (Td) of the layered transition-metal dichalcogenide MoTe2 as a Weyl semimetal candidate. MoTe2 exhibits four pairs of Weyl points lying slightly above (~6meV) the Fermi energy in the bulk band structure. Different from its cousin WTe2, which was recently predicted to be a type-II Weyl semimetal, the spacing between each pair of Weyl points is found to be as large as 4% of the reciprocal lattice in MoTe2 (six times larger than that of WTe2). When projected onto the surface, the Weyl points are connected by Fermi arcs, which can be easily accessed by angle-resolved photoemission spectroscopy due to the large Weyl point separation. In addition, we show that the correlation effect or strain can drive MoTe2 from a type-II to a type-I Weyl semimetal. [ABSTRACT FROM AUTHOR]

We study the interaction effect in a three-dimensional Dirac semimetal and find that two competing orders, charge-density-wave orders and nematic orders, can be induced to gap the Dirac points. Applying a magnetic field can further induce an instability towards forming these ordered phases. The charge-density-wave phase is similar to that of a Weyl semimetal, while the nematic phase is unique for Dirac semimetals. Gapless zero modes are found in the vortex core formed by nematic order parameters, indicating the topological nature of nematic phases. The nematic phase can be observed experimentally using scanning tunneling microscopy. [ABSTRACT FROM AUTHOR]

We numerically investigate the connection between spatial density correlation and dynamical heterogeneity in glass-forming liquids. We demonstrate that the cluster size defined by the spatial aggregation of densely packed particles (DPPs) can better capture the difference between the dynamics of the Lennard-Jones glass model and the Weeks-Chandler-Andersen truncation model than the commonly used pair correlation functions. More interestingly, we compare the mobility of DPPs and loosely packed particles, and we find that high local density correlates well with slow dynamics in systems with relatively hard repulsive interactions but links to mobile ones in the system with soft repulsive interactions at one relaxation time scale. Our results show clear evidence that the above model dependence behavior stems from the hopping motion of DPPs at the end of the caging stage due to the compressive nature of soft repulsive spheres, which activates the dynamics of DPPs in the a relaxation stage. [ABSTRACT FROM AUTHOR]

Driven diffusive systems are important models in nonequilibrium state statistical mechanics. This paper studies an asymmetric exclusion process model with nearest rear neighbor interactions associated with energy. The exact flux expression of the model is obtained by a cluster mean-field method. Based on the flux expression, the properties of the fundamental diagram have been investigated in detail. To probe the energy's influence on the coarsening process of the system, Monte Carlo simulations are carried out to acquire the monotonic phase boundary in energy-density space. Above the phase boundary, the system is inhomogeneous and the normalized residence distribution p(s) is nonmonotonically decreasing. Under the phase boundary, the system is homogeneous and p(s) is monotonically decreasing. Further study comparatively shows that the system has turned into a microscopic inhomogeneous state from a homogeneous state before the system current arrives at maximum, if nearest rear neighbor interactions are strong. Our findings offer insights to deeply understand the dynamic features of nonequilibrium state systems. [ABSTRACT FROM AUTHOR]

Pseudorapidity distributions of charged particles produced in p-p¯ or p-p collisions at different energies were reported by the UA5, UA1, P238, CDF, and ALICE collaborations. A multisource ideal gas model is used to fit the experimental data in this paper. According to the parameter values obtained from fitting the data, we find different linear relationships between different parameters and logarithmic center-of-mass energy. A prediction for the pseudorapidity distributions of charged particles produced in p-p¯ or p-p collisions at the higher Large Hadron Collider energies is given. [ABSTRACT FROM AUTHOR]

By means of the first-principles calculations, we found that the early characterized 3D topological Dirac semimetal P63/mmc-Na3Bi is dynamically unstable at the ground state due to the presence of the large imaginary phonon frequencies around the K point. Alternatively, our calculations suggested a new ground-state phase crystalizing in a P3c1 structure with buckled graphite-like Na/Bi sheets, which is both energetically and dynamically stable. Moreover, the calculations also uncovered that the P3c1 phase is a 3D topological Dirac semimetal, with exactly the same electronic states of the metastable P63/mmc phase. [ABSTRACT FROM AUTHOR]

The Weyl semimetal NbP was found to exhibit topological Fermi arcs and exotic magnetotransport properties. Here, we report on magnetic quantum-oscillation measurements on NbP and construct the three-dimensional Fermi surface with the help of band-structure calculations. We reveal a pair of spin-orbit-split electron pockets at the Fermi energy and a similar pair of hole pockets, all of which are strongly anisotropic. The Weyl points that are located in the kz≈ς/c plane are found to exist 5 meV above the Fermi energy. Therefore, we predict that the chiral anomaly effect can be realized in NbP by electron doping to drive the Fermi energy to the Weyl points. [ABSTRACT FROM AUTHOR]