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The selective excitation of coherent phonons provides unique capabilities to control fundamental properties of quantum materials on ultrafast time scales. For instance, in the presence of strong electron-phonon coupling, the electronic band structure can become substantially modulated. Recently, it was predicted that by this means even topologically protected states of matter can be manipulated and, ultimately, be destroyed: For the layered transition metal dichalcogenide Td-WTe$_2$, pairs of Weyl points are expected to annihilate as an interlayer shear mode drives the crystalline structure towards a centrosymmetric phase. By monitoring the changes in the electronic structure of Td-WTe$_2$ with femtosecond resolution, we provide here direct experimental evidence that the coherent excitation of the shear mode acts on the electronic states near the Weyl points. Band structure data in comparison with our results imply, furthermore, the periodic reduction in the spin splitting of bands near the Fermi energy, a distinct electronic signature of the non-centrosymmetric Td ground state of WTe$_2$. The comparison with higher-frequency coherent phonon modes finally proves the shear mode-selectivity of the observed changes in the electronic structure. Our real-time observations reveal direct experimental insights into electronic processes that are of vital importance for a coherent phonon-induced topological phase transition in Td-WTe$_2$., Comment: 28 pages, 17 figures

We measured the reflectivity of the multifold semimetal RhSi in a frequency range from 80 to 20000 cm$^{-1}$ (10 meV - 2.5 eV) at temperatures down to 10 K. The optical conductivity, calculated from the reflectivity, is dominated by the free-carrier (Drude) contribution below 1000 cm$^{-1}$ (120 meV) and by interband transitions at higher frequencies. The temperature-induced changes in the spectra are generally weak: only the Drude bands narrow upon cooling, with an unscreened plasma frequency that is constant with temperature at approximately 1.4 eV, in agreement with a weak temperature dependence of the free-carrier concentration determined by Hall measurements. The interband portion of conductivity exhibits two linear-in-frequency regions below 5000 cm$^{-1}$ ($\sim$ 600 meV), a broad flat maximum at around 6000 cm$^{-1}$ (750 meV), and a further increase starting around 10000 cm$^{-1}$ ($\sim$ 1.2 eV). We assign the linear behavior of the interband conductivity to transitions between the linear bands near the band crossing points. Our findings are in accord with the predictions for the low-energy conductivity behavior in multifold semimetals and with earlier computations based on band structure calculations for RhSi., Comment: 7 pages, supplemental material added, figures improved

The compound GdPtBi is known as a material where the non-trivial topology of electronic bands interplays with an antiferromagnetic order, which leads to the emergence of many interesting magnetotransport phenomena. Although the magnetic structure of the compound has previously been reliably determined, the magnetic interactions responsible for this type of order remained controversial. In the present study, we employed time-of-flight inelastic neutron scattering to map out the low-temperature spectrum of spin excitations in single-crystalline GdPtBi. The observed spectra reveal two spectrally sharp dispersive spin-wave modes, which reflects the multi-domain state of the $\mathbf{k} = (\frac{1}{2}\frac{1}{2}\frac{1}{2})$ face-centred cubic antiferromagnet in the absence of a symmetry-breaking magnetic field. The magnon dispersion reaches an energy of $\sim 1.1$~meV and features a gap of $\sim 0.15$~meV. Using linear spin-wave theory, we determined the main magnetic microscopic parameters of the compound that provide good agreement between the simulated spectra and the experimental data. We show that GdPtBi is well within the ($\frac{1}{2}\frac{1}{2}\frac{1}{2}$) phase and is dominated by second-neighbor interactions, thus featuring low frustration., Comment: 8 pages, 5 figures

The cubic chiral helimagnets with the $P2_13$ space group represent a group of compounds in which the stable skyrmion-lattice state is experimentally observed. The key parameter that controls the energy landscape of such systems and determines the emergence of a topologically nontrivial magnetic structures is the Dzyaloshinskii-Moriya interaction (DMI). Chemical substitution is recognized as a convenient instrument to tune the DMI in real materials and has been successfully utilized in studies of a number of chiral magnets, such as MnSi, FeGe, MnGe, and others. In our study, we applied small-angle neutron scattering to investigate how chemical substitution influences the skyrmionic properties of an insulating helimagnet Cu$_2$OSeO$_3$ when Cu ions are replaced by either Zn or Ni. Our results demonstrate that the DMI is enhanced in the Ni-substituted compounds (Cu,Ni)$_2$OSeO$_3$, but weakened in (Cu,Zn)$_2$OSeO$_3$. The observed changes in the DMI strength are reflected in the magnitude of the spin-spiral propagation vector and the temperature stability of the skyrmion phase., Comment: 10 pages, 5 figures, accepted in PRB

We employed small-angle neutron scattering to demonstrate that the magnetic skyrmion lattice can be realized in bulk chiral magnets as a thermodynamically stable state at temperatures much lower than the ordering temperature of the material. This is in the regime where temperature fluctuations become completely irrelevant to the formation of the topologically non-trivial magnetic texture. In this attempt we focused on the model helimagnet MnSi, in which the skyrmion lattice was previously well characterized and shown to exist only in a very narrow phase pocket close to the Curie temperature of 29.5~K. We revealed that large uniaxial distortions caused by the crystal-lattice strain in MnSi result in stabilization of the skyrmion lattice in magnetic fields applied perpendicular to the uniaxial strain at temperatures as low as 5~K. To study the bulk chiral magnet subjected to a large uniaxial stress, we have utilized $\mu$m-sized single-crystalline inclusions of MnSi naturally found inside single crystals of the nonmagnetic material Mn$_{11}$Si$_{19}$. The reciprocal-space imaging allowed us to unambiguously identify the stabilization of the skyrmion state over the competing conical spin spiral., Comment: 6 pages, 4 figures, accepted in PRB

Weyl semimetals are crystalline solids that host emergent relativistic Weyl fermions and have characteristic surface Fermi-arcs in their electronic structure. Weyl semimetals with broken time reversal symmetry are difficult to identify unambiguously. In this work, using angle-resolved photoemission spectroscopy, we visualized the electronic structure of the ferromagnetic crystal Co3Sn2S2 and discovered its characteristic surface Fermi-arcs and linear bulk band dispersions across the Weyl points. These results establish Co3Sn2S2 as a magnetic Weyl semimetal that may serve as a platform for realizing phenomena such as chiral magnetic effects, unusually large anomalous Hall effect and quantum anomalous Hall effect., Comment: 15 pages, 4 figures

Surface Fermi arcs (SFAs), the unique open Fermi-surfaces (FSs) discovered recently in topological Weyl semimetals (TWSs), are unlike closed FSs in conventional materials and can give rise to many exotic phenomena, such as anomalous SFA-mediated quantum oscillations, chiral magnetic effects, three-dimensional quantum Hall effect, non-local voltage generation and anomalous electromagnetic wave transmission. Here, by using in-situ surface decoration, we demonstrate successful manipulation of the shape, size and even the connections of SFAs in a model TWS, NbAs, and observe their evolution that leads to an unusual topological Lifshitz transition not caused by the change of the carrier concentration. The phase transition teleports the SFAs between different parts of the surface Brillouin zone. Despite the dramatic surface evolution, the existence of SFAs is robust and each SFA remains tied to a pair of Weyl points of opposite chirality, as dictated by the bulk topology., Comment: 15 pages, 5 figures

We present the detailed inelastic neutron scattering measurements of the noncollinear antiferromagnet Mn$_3$Ge. Time-of-flight and triple-axis spectroscopy experiments were conducted at the temperature of 6~K, well below the high magnetic ordering temperature of 370~K. The magnetic excitations have a 5-meV gap and display an anisotropic dispersive mode reaching $\simeq 90$~meV at the boundaries of the magnetic Brillouin zone. The spectrum at the zone center shows two additional excitations that demonstrate characteristics of both magnons and phonons. The \textit{ab initio} lattice-dynamics calculations show that these can be associated with the magnon-polaron modes resulting from the hybridization of the spin fluctuations and the low-energy optical phonons. The observed magnetoelastic coupling agrees with the previously found negative thermal expansion in this compound and resembles the features reported in the spectroscopic studies of other antiferromagnets with the similar noncollinear spin structures.

We investigated the pressure evolution of the electrical transport in the almost compensated Weyl semimetal TaP. In addition, we obtained information on the modifications of the Fermi-surface topology with pressure from the analysis of pronounced Shubnikov-de Haas (SdH) quantum oscillations present in the Hall-effect and magnetoresistance data. The simultaneous analysis of the Hall and longitudinal conductivity data in a two-band model revealed an only weak decrease in the electron- and hole charge-carrier densities up to 1.2 GPa, while the mobilities are essentially pressure independent along the a-direction of the tetragonal crystal structure. Only weak changes in the SdH frequencies for B||a and B||c point at a robust Fermi-surface topology. In contrast to the stability of the Fermi-surface topology and of the density of charge carriers, our results evidence a strong pressure variation of the magnitude of transverse magnetoresistance for B||a contrary to the results for B||c. We can relate the former to an increase in the charge-carrier mobilities along the crystallographic c-direction., Comment: 6 pages, 5 figures

Distinct to type-I Weyl semimetals (WSMs) that host quasiparticles described by the Weyl equation, the energy dispersion of quasiparticles in type-II WSMs violates Lorentz invariance and the Weyl cones in the momentum space are tilted. Since it was proposed that type-II Weyl fermions could emerge from (W,Mo)Te2 and (W,Mo)P2 families of materials, a large numbers of experiments have been dedicated to unveil the possible manifestation of type-II WSM, e.g. the surface-state Fermi arcs. However, the interpretations of the experimental results are very controversial. Here, using angle-resolved photoemission spectroscopy supported by the first-principles calculations, we probe the tilted Weyl cone bands in the bulk electronic structure of WP2 directly, which are at the origin of Fermi arcs at the surfaces and transport properties related to the chiral anomaly in type-II WSMs. Our results ascertain that due to the spin-orbit coupling the Weyl nodes originate from the splitting of 4-fold degenerate band-crossing points with Chern numbers C = $\pm$2 induced by the crystal symmetries of WP2, which is unique among all the discovered WSMs. Our finding also provides a guiding line to observe the chiral anomaly which could manifest in novel transport properties., Comment: 13 pages, 3 figures

With its direct correspondence to electronic structure, angle-resolved photoemission spectroscopy (ARPES) is a ubiquitous tool for the study of solids. When extended to the temporal domain, time-resolved (TR)-ARPES offers the potential to move beyond equilibrium properties, exploring both the unoccupied electronic structure as well as its dynamical response under ultrafast perturbation. Historically, ultrafast extreme ultraviolet (XUV) sources employing high-order harmonic generation (HHG) have required compromises that make it challenging to achieve a high energy resolution - which is highly desirable for many TR-ARPES studies - while producing high photon energies and a high photon flux. We address this challenge by performing HHG inside a femtosecond enhancement cavity (fsEC), realizing a practical source for TR-ARPES that achieves a flux of over 10$^{11}$ photons/s delivered to the sample, operates over a range of 8-40 eV with a repetition rate of 60 MHz. This source enables TR-ARPES studies with a temporal and energy resolution of 190 fs and 22 meV, respectively. To characterize the system, we perform ARPES measurements of polycrystalline Au and MoTe$_2$, as well as TR-ARPES studies on graphite., Comment: 11 pages, 5 figures

The behavior of spin propagation in metals in various measurement schemes is shown to be qualitatively different than a simple exponential decay - due to the backflow effect on spin diffusion in the presence of interfaces. To probe this effect we utilize the spin sensitivity of an Andreev contact between gold films of variable thickness deposited on top of a spin injector, Co$_{2}$Mn$_{0.5}$Fe$_{0.5}$Si, with the spin polarization of approximately 45\%, and Nb superconducting tip. While the results are consistent with gradually decaying spin polarization as the film thickness increases, the spin diffusion length in Au found to be 285 nm, is more than two times larger that one would have obtained without taking the backflow effect into account.

The spin Hall effect (SHE) is the conversion of charge current to spin current, and non-magnetic metals with large SHEs are extremely sought after for spintronic applications, but their rarity has stifled widespread use. Here we predict and explain the large intrinsic SHE in $\beta$-W and the A15 family of superconductors: W$_3$Ta, Ta$_3$Sb, and Cr$_3$Ir having spin hall conductivities (SHC) of -2250, -1400, and 1210 $\frac{\hbar}{e}(\Omega cm)^{-1}$, respectively. Combining concepts from topological physics with the dependence of the SHE on the spin Berry curvature (SBC) of the electronic bands, we propose a simple strategy to rapidly search for materials with large intrinsic SHEs based on the following ideas: high symmetry combined with heavy atoms gives rise to multiple Dirac-like crossings in the electronic structure, without sufficient symmetry protection these crossings gap due to spin orbit coupling (SOC), and gapped Dirac crossings create large spin Berry curvature.

Angle-resolved photoemission spectroscopy (ARPES) is used to study the energy and momentum dependence of the inelastic scattering rates and the mass renormalization of charge carriers in LiFeAs at several high symmetry points in the Brillouin zone. A strong and linear-in-energy scattering rate is observed for sections of the Fermi surface having predominantly Fe $3d_{xy/yz}$ orbital character on the inner hole and on electron pockets. We assign them to hot spots with marginal Fermi liquid character inducing high antiferromagnetic and pairing susceptibilities. The outer hole pocket, with Fe $3d_{xy}$ orbital character, has a reduced but still linear in energy scattering rate. Finally, we assign sections on the middle hole pockets with Fe $3d_{xz,yz}$ orbital character and on the electron pockets with Fe $3d_{xy}$ orbital character to cold spots because there we observe a quadratic-in-energy scattering rate with Fermi-liquid behavior. These cold spots prevail the transport properties. Our results indicate a strong $\it{momentum}$ dependence of the scattering rates. We also have indications that the scattering rates in correlated systems are fundamentally different from those in non-correlated materials because in the former the Pauli principle is not operative. We compare our results for the scattering rates with combined density functional plus dynamical mean-field theory calculations. The work provides a generic microscopic understanding of macroscopic properties of multiorbital unconventional superconductors., Comment: 6 pages, 2 figures

"Topological Quantum Chemistry (TQC) links the chemical and symmetry structure of a given material with its topological properties. This field tabulates the data of the 10398 real-space atomic limits of materials, and solves the compatibility relations of electronic bands in momentum space. A material that is not an atomic limit or whose bands do not satisfy the compatibility relations, is a topological insulator/semimetal. We use TQC to find the topological stoichiometric non-magnetic, "high-quality'' materials in the world. We develop several code additions to VASP which can compute all characters of all symmetries at all high-symmetry points in the Brillouin Zone (BZ). Using TQC we then develop codes to check which materials in ICSD are topological. Out of 26938 stoichiometric materials in our filtered ICSD database, we find 2861 topological insulators (TI) and 2936 topological semimetals (2505 and 2560 non-f electron, respectively). Our method is uniquely capable to show that none of the TI's found exhibit fragile topology. We partition the topological materials in different physical classes. For the majority of the 5797 "high-quality'' topological material, we compute: the topological class (equivalence classes of TQC elementary band representations -- equivalent to the topological index), the symmetry(ies) that protects the topological class, the representations at high symmetry points and the direct gap (for insulators), and the topological index. For topological semimetals we then compute whether the system becomes a topological insulator (whose index/class we compute) upon breaking symmetries -- useful for experiments. 2152 more TI's are obtained in this way. For almost all 5065 non-f-electron topological materials, we provide the electronic band structures, allowing the identification of quantitative properties (gaps, velocities). Remarkably, our exhaustive results show that a large proportion ( ~ 24% !) of all materials in nature are topological (confirmed by calculations of "low-quality'' materials). We confirm the topology of several new materials by Wilson loop calculations. We added an open-source code and end-user button on the Bilbao Crystallographic Server (BCS) which checks the topology of any material. We comment on the chemistry of each compound and sample part of the "low-quality'' ICSD data to find more materials.", Comment: 1958 pages and 4989 figures. New Version, several minor bugs, typos, and lists corrected; the current version of our codes have been now released on http://www.cryst.ehu.es/cryst/checktopologicalmat where the topological nature of any material can be checked

Recently, HfSiS was found to be a new type of Dirac semimetal with a line of Dirac nodes in the band structure. Meanwhile, Rashba-split surface states are also pronounced in this compound. Here we report a systematic study of HfSiS by scanning tunneling microscopy/spectroscopy at low temperature and high magnetic field. The Rashba-split surface states are characterized by measuring Landau quantization and standing waves, which reveal a quasi-linear dispersive band structure. First-principles calculations based on density-functional theory are conducted and compared with the experimental results. Based on these investigations, the properties of the Rashba-split surface states and their interplay with defects and collective modes are discussed., Comment: 6 pages, 5 figures

By means of powder neutron diffraction we investigate changes in the magnetic structure of the coplanar non-collinear antiferromagnet Mn$_3$Ge caused by an application of hydrostatic pressure up to 5\phantom{ }GPa. At ambient conditions the kagom\'e layers of Mn atoms in Mn$_3$Ge order in a triangular 120$^{\circ}$ spin structure. Under high pressure the spins acquire a uniform out-of-plane canting, gradually transforming the magnetic texture to a non-coplanar configuration. With increasing pressure the canted structure fully transforms into the collinear ferromagnetic one. We observed that magnetic order is accompanied by a noticeable magnetoelastic effect, namely, spontaneous magnetostriction. The latter induces an in-plane magnetostrain of the hexagonal unit cell at ambient pressure and flips to an out-of-plane strain at high pressures in accordance with the change of the magnetic structure.

Resonant ultrasound spectroscopy and magnetic susceptibility experiments have been used to characterize strain coupling phenomena associated with structural and magnetic properties of the shape-memory Heusler alloy series Ni$_{50+x}$Mn$_{25-x}$Ga$_{25}$ ($x=0$, 2.5, 5.0, and 7.5). All samples exhibit a martensitic transformation at temperature $T_M$ and ferromagnetic ordering at temperature $T_C$, while the pure end member ($x=0$) also has a premartensitic transition at $T_{PM}$, giving four different scenarios: $T_C>T_{PM}>T_M$, $T_C>T_M$ without premartensitic transition, $T_C\approx T_M$, and $T_C

The optical properties of (001)-oriented NbP single crystals have been studied in a wide spectral range from 6 meV to 3 eV from room temperature down to 10 K. The itinerant carriers lead to a Drude-like contribution to the optical response; we can further identify two pronounced phonon modes and interband transitions starting already at rather low frequencies. By comparing our experimental findings to the calculated interband optical conductivity, we can assign the features observed in the measured conductivity to certain interband transitions. In particular, we find that transitions between the electronic bands spilt by spin-orbit coupling dominate the interband conductivity of NbP below 100 meV. At low temperatures, the momentum-relaxing scattering rate of the itinerant carriers in NbP is very small, leading to macroscopic characteristic length scales of the momentum relaxation of approximately 0.5 $\mu$m., Comment: 7.5 pages

The complex optical conductivity of the half-Heusler compound GdPtBi is measured in a frequency range from 20 to 22 000 cm$^{-1}$ (2.5 meV - 2.73 eV) at temperatures down to 10 K in zero magnetic field. We find the real part of the conductivity, $\sigma_{1}(\omega)$, to be almost perfectly linear in frequency over a broad range from 50 to 800 cm$^{-1}$ ($\sim$ 6 - 100 meV) for $T \leq 50$ K. This linearity strongly suggests the presence of three-dimensional linear electronic bands with band crossings (nodes) near the chemical potential. Band-structure calculations show the presence of triple points, where one doubly degenerate and one nondegenerate band cross each other in close vicinity of the chemical potential. From a comparison of our data with the optical conductivity computed from the band structure, we conclude that the observed nearly linear $\sigma_{1}(\omega)$ originates as a cumulative effect from all the transitions near the triple points., Comment: 5+ pages, 5 figures, band-structure and optical-conductivity calculations added

A possible connection between extremely large magneto-resistance and the presence of Weyl points has garnered much attention in the study of topological semimetals. Exploration of these concepts in transition metal phosphide WP2 has been complicated by conflicting experimental reports. Here we combine angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) calculations to disentangle surface and bulk contributions to the ARPES intensity, the superposition of which has plagued the determination of the electronic structure in WP2. Our results show that while the hole- and electron-like Fermi surface sheets originating from surface states have different areas, the bulk-band structure of WP2 is electron-hole-compensated in agreement with DFT. Furthermore, the detailed band structure is compatible with the presence of at least 4 temperature-independent Weyl points, confirming the topological nature of WP2 and its stability against lattice distortions., Comment: 6 pages, 4 figures

Elementary band representations are the fundamental building blocks of atomic limit band structures. They have the defining property that at partial filling they cannot be both gapped and trivial. Here, we give two examples -- one each in a symmorphic and a non-symmorphic space group -- of elementary band representations realized with an energy gap. In doing so, we explicitly construct a counterexample to a claim by Michel and Zak that single-valued elementary band representations in non-symmorphic space groups with time-reversal symmetry are connected. For each example, we construct a topological invariant to explicitly demonstrate that the valence bands are non-trivial. We discover a new topological invariant: a movable but unremovable Dirac cone in the "Wilson Hamiltonian" and a bent-Z2 index., Comment: 5+7 pages; v2: minor changes, published version

We report high pressure Raman, synchrotron x-ray diffraction and electrical transport studies on Weyl semimetals NbP and TaP along with first-principles density functional theoretical (DFT) analysis. The frequencies of first-order Raman modes of NbP harden with increasing pressure and exhibit a slope change at P$_c$ $\sim$ 9 GPa, and its resistivity exhibits a minimum at P$_c$. The pressure-dependent volume of NbP exhibits a change in its bulk modulus from 207 GPa to 243 GPa at P$_c$. Using DFT calculations, we show that these anomalies are associated with pressure induced Lifshitz transition which involves appearance of electron and hole pockets in its electronic structure. In contrast, results of Raman and synchrotron x-ray diffraction experiments on TaP and DFT calculations show that TaP is quite robust under pressure and does not undergo any phase transition., Comment: 10pages, 12 figures

The conventional theory of solids is well suited to describing band structures locally near isolated points in momentum space, but struggles to capture the full, global picture necessary for understanding topological phenomena. In part of a recent paper [B. Bradlyn et al., Nature 547, 298 (2017)], we have introduced the way to overcome this difficulty by formulating the problem of sewing together many disconnected local "k-dot-p" band structures across the Brillouin zone in terms of graph theory. In the current manuscript we give the details of our full theoretical construction. We show that crystal symmetries strongly constrain the allowed connectivities of energy bands, and we employ graph-theoretic techniques such as graph connectivity to enumerate all the solutions to these constraints. The tools of graph theory allow us to identify disconnected groups of bands in these solutions, and so identify topologically distinct insulating phases., Comment: 19 pages. Companion paper to arXiv:1703.02050 and arXiv:1706.08529 v2: Accepted version, minor typos corrected and references added. Now 19+epsilon pages

The link between chemical orbitals described by local degrees of freedom and band theory, which is defined in momentum space, was proposed by Zak several decades ago for spinless systems with and without time-reversal in his theory of "elementary" band representations. In Nature 547, 298-305 (2017), we introduced the generalization of this theory to the experimentally relevant situation of spin-orbit coupled systems with time-reversal symmetry and proved that all bands that do not transform as band representations are topological. Here, we give the full details of this construction. We prove that elementary band representations are either connected as bands in the Brillouin zone and are described by localized Wannier orbitals respecting the symmetries of the lattice (including time-reversal when applicable), or, if disconnected, describe topological insulators. We then show how to generate a band representation from a particular Wyckoff position and determine which Wyckoff positions generate elementary band representations for all space groups. This theory applies to spinful and spinless systems, in all dimensions, with and without time reversal. We introduce a homotopic notion of equivalence and show that it results in a finer classification of topological phases than approaches based only on the symmetry of wavefunctions at special points in the Brillouin zone. Utilizing a mapping of the band connectivity into a graph theory problem, which we introduced in Nature 547, 298-305 (2017), we show in companion papers which Wyckoff positions can generate disconnected elementary band representations, furnishing a natural avenue for a systematic materials search., Comment: 15+9 pages, 4 figures; v2: minor corrections; v3: updated references (published version)

Topological phases of noninteracting particles are distinguished by global properties of their band structure and eigenfunctions in momentum space. On the other hand, group theory as conventionally applied to solid-state physics focuses only on properties which are local (at high symmetry points, lines, and planes) in the Brillouin zone. To bridge this gap, we have previously [B. Bradlyn et al., Nature 547, 298--305 (2017)] mapped the problem of constructing global band structures out of local data to a graph construction problem. In this paper, we provide the explicit data and formulate the necessary algorithms to produce all topologically distinct graphs. Furthermore, we show how to apply these algorithms to certain "elementary" band structures highlighted in the aforementioned reference, and so identified and tabulated all orbital types and lattices that can give rise to topologically disconnected band structures. Finally, we show how to use the newly developed BANDREP program on the Bilbao Crystallographic Server to access the results of our computation., Comment: v1: 29 Pages, 13 Figures. Explains how to access the data presented in arXiv:1703.02050 v2: Accepted version. References updated, figures improved

Materials with strongly-correlated electrons exhibit interesting phenomena such as metal-insulator transitions and high-temperature superconductivity. In stark contrast to ordinary metals, electron transport in these materials is thought to resemble the flow of viscous fluids. Despite their differences, it is predicted that transport in both, conventional and correlated materials, is fundamentally limited by the uncertainty principle applied to energy dissipation. Here we discover hydrodynamic electron flow in the Weyl-semimetal tungsten phosphide (WP2). Using thermal and magneto-electric transport experiments, we observe the transition from a conventional metallic state, at higher temperatures, to a hydrodynamic electron fluid below 20 K. The hydrodynamic regime is characterized by a viscosity-induced dependence of the electrical resistivity on the square of the channel width, and by the observation of a strong violation of the Wiedemann-Franz law. From magneto-hydrodynamic experiments and complementary Hall measurements, the relaxation times for momentum and thermal energy dissipating processes are extracted. Following the uncertainty principle, both are limited by the Planckian bound of dissipation, independent of the underlying transport regime.

This focused issue attempts to provide a comprehensive introduction into the field of antiferromagnetic spintronics. Apart from the brief overview below, it features five review articles. The intention is to cover in a coherent and complementary way key physical aspects of the antiferromagnetic spintronics research. These range from microelectronic memory devices and optical manipulation and detection of antiferromagnetic spins, to the fundamentals of antiferromagnetic dynamics in uniform or spin-textured systems, and to the interplay of antiferromagnetic spintronics with topological phenomena. The antiferromagnetic ordering can take a number of forms including fully compensated collinear, non-collinear, and non-coplanar magnetic lattices, compensated and uncompensated ferrimagnets, or metamagnetic materials hosting an antiferromagnetic to ferromagnetic phase transition. Apart from the variety of distinct magnetic crystal structures, the focused issue also encompasses spintronic phenomena and devices studied in antiferromagnet/ferromagnet heterostructures and in synthetic antiferromagnets., Comment: 3 pages, 1 figure, Part of a collection of reviews on antiferromagnetic spintronics

The Weyl semimetal NbP exhibits an extremely large magnetoresistance (MR) and an ultra-high mobility. The large MR originates from a combination of the nearly perfect compensation between electron- and hole-type charge carriers and the high mobility, which is relevant to the topological band structure. In this work we report on temperature- and field-dependent thermopower and thermal conductivity experiments on NbP. Additionally, we carried out complementary heat capacity, magnetization, and electrical resistivity measurements. We found a giant adiabatic magnetothermopower with a maximum of 800 $\mu$V/K at 50 K in a field of 9 T. Such large effects have been observed rarely in bulk materials. We suggest that the origin of this effect might be related to the high charge-carrier mobility. We further observe pronounced quantum oscillations in both thermal conductivity and thermopower. The obtained frequencies compare well with our heat capacity and magnetization data., Comment: 6 pages, 3 figures

We investigated transport, magnetotransport, and broadband optical properties of the half-Heusler compound YbPtBi. Hall measurements evidence two types of charge carriers: highly mobile electrons with a temperature-dependent concentration and low-mobile holes; their concentration stays almost constant within the investigated temperature range from 2.5 to 300 K. The optical spectra (10 meV - 2.7 eV) can be naturally decomposed into contributions from intra- and interband absorption processes, the former manifesting themselves as two Drude bands with very different scattering rates, corresponding to the charges with different mobilities. These results of the optical measurements allow us to separate the contributions from electrons and holes to the total conductivity and to implement a two-channel-conduction model for description of the magnetotransport data. In this approach, the electron and hole mobilities are found to be around 50000 and 10 cm$^{2}$/Vs at the lowest temperatures (2.5 K), respectively., Comment: 6 pages

The past decade's apparent success in predicting and experimentally discovering distinct classes of topological insulators (TIs) and semimetals masks a fundamental shortcoming: out of 200,000 stoichiometric compounds extant in material databases, only several hundred of them are topologically nontrivial. Are TIs that esoteric, or does this reflect a fundamental problem with the current piecemeal approach to finding them? To address this, we propose a new and complete electronic band theory that highlights the link between topology and local chemical bonding, and combines this with the conventional band theory of electrons. Topological Quantum Chemistry is a description of the universal global properties of all possible band structures and materials, comprised of a graph theoretical description of momentum space and a dual group theoretical description in real space. We classify the possible band structures for all 230 crystal symmetry groups that arise from local atomic orbitals, and show which are topologically nontrivial. We show how our topological band theory sheds new light on known TIs, and demonstrate the power of our method to predict a plethora of new TIs., Comment: v1: 8 pages + 40 pages supplemenetary material. Previously submitted v2: ~ Published version. 11 pages + 79 pages supplementary material. Descriptions of the data used in this paper can be found in arXiv:1706.08529 and arXiv:1706.09272. All data can be accessed via the Bilbao Crystallographic Server (http://cryst.ehu.es). Two additional papers elaborating on the general theory currently in prep

With a view to the design of hard magnets without rare earths we explore the possibility of large magnetocrystalline anisotropy energies in Heusler compounds that are unstable with respect to a tetragonal distortion. We consider the Heusler compounds Fe$_2$YZ with Y = (Ni, Co, Pt), and Co$_2$YZ with Y = (Ni, Fe, Pt) where, in both cases, Z = (Al, Ga, Ge, In, Sn). We find that for the Co$_2$NiZ, Co$_2$PtZ, and Fe$_2$PtZ families the cubic phase is always, at $T=0$, unstable with respect to a tetragonal distortion, while, in contrast, for the Fe$_2$NiZ and Fe$_2$CoZ families this is the case for only 2 compounds -- Fe$_2$CoGe and Fe$_2$CoSn. For all compounds in which a tetragonal distortion occurs we calculate the MAE finding remarkably large values for the Pt containing Heuslers, but also large values for a number of the other compounds (e.g. Co$_2$NiGa has an MAE of -2.11~MJ/m$^3$). The tendency to a tetragonal distortion we find to be strongly correlated with a high density of states at the Fermi level in the cubic phase. As a corollary to this fact we observe that upon doping compounds for which the cubic structure is stable such that the Fermi level enters a region of high DOS, a tetragonal distortion is induced and a correspondingly large value of the MAE is then observed., Comment: 8 pages, 5 figures

We employ {\it ab-initio} fully-relativistic electronic structure calculations to study the stability of the Weyl points in the momentum space within the class of the half-metallic ferromagnetic full Heusler materials, by focusing on Co$_2$TiAl as a well-established prototype compound. Here we show that both the number of the Weyl points together with their $k$-space coordinates can be controlled by the orientation of the magnetization. This alternative degree of freedom, which is absent in other topological materials (e.g. in Weyl semimetals), introduces novel functionalities, specific for the class of half-metallic ferromagnets. Of special interest are Weyl points which are preserved irrespectively of any arbitrary rotation of the magnetization axis.

Topological Dirac semimetals (TDSs) represent a new state of quantum matter recently discovered that offers a platform for realizing many exotic physical phenomena. A TDS is characterized by the linear touching of bulk (conduction and valance) bands at discrete points in the momentum space (i.e. 3D Dirac points), such as in Na3Bi and Cd3As2. More recently, new types of Dirac semimetals with robust Dirac line-nodes (with non-trivial topology or near the critical point between topological phase transitions) have been proposed that extends the bulk linear touching from discrete points to 1D lines. In this work, using angle-resolved photoemission spectroscopy (ARPES), we explored the electronic structure of the non-symmorphic crystals MSiS (M=Hf, Zr). Remarkably, by mapping out the band structure in the full 3D Brillouin Zone (BZ), we observed two sets of Dirac line-nodes in parallel with the kz-axis and their dispersions. Interestingly, along directions other than the line-nodes in the 3D BZ, the bulk degeneracy is lifted by spin-orbit coupling (SOC) in both compounds with larger magnitude in HfSiS. Our work not only experimentally confirms a new Dirac line-node semimetal family protected by non-symmorphic symmetry, but also helps understanding and further exploring the exotic properties as well as practical applications of the MSiS family of compounds., Comment: 5 figures

The premartensite phase of shape memory and magnetic shape memory alloys (MSMAs) is believed to be a precursor state of the martensite phase with preserved austenite phase symmetry. The thermodynamic stability of the premartensite phase and its relation to the martensitic phase is still an unresolved issue, even though it is critical to the understanding of the functional properties of MSMAs. We present here unambiguous evidence for macroscopic symmetry breaking leading to robust Bain distortion in the premartensite phase of 10% Pt substituted Ni2MnGa. We show that the robust Bain distorted premartensite (T2) phase results from another premartensite (T1) phase with preserved cubic-like symmetry through an isostructural phase transition. The T2 phase finally transforms to the martensite phase with additional Bain distortion on further cooling. Our results demonstrate that the premartensite phase should not be considered as a precursor state with the preserved symmetry of the cubic austenite phase.

The $^{181}$Ta quadrupole resonance (NQR) technique has been utilized to investigate the microscopic magnetic properties of the Weyl semi-metal TaP. We found three zero-field NQR signals associated with the transition between the quadrupole split levels for Ta with $I$=7/2 nuclear spin. A quadrupole coupling constant, $\nu_{\mathrm{Q}}$ =19.250 MHz, and an asymmetric parameter of the electric field gradient, $\eta$ = 0.423 were extracted, in good agreement with band structure calculations. In order to examine the magnetic excitations, the temperature dependence of the spin lattice relaxation rate (1/$T_{\mathrm{1}}T$) has been measured for the $f_{\mathrm{2}}$-line ($\pm$5/2 $\leftrightarrow$ $\pm$3/2 transition). We found that there exists two regimes with quite different relaxation processes. Above $T\text{*}$ $\approx$ 30 K, a pronounced (1/$T_{\mathrm{1}}T$) $\propto$ $T^{2}$ behavior was found, which is attributed to the magnetic excitations at the Weyl nodes with temperature dependent orbital hyperfine coupling. Below $T\text{*}$, the relaxation is mainly governed by Korringa process with 1/$T_{\mathrm{1}}T$ = constant, accompanied by an additional $T^{-1/2}$ type dependence to fit our experimental data. We show that Ta-NQR is a novel probe for the bulk Weyl fermions and their excitations., Comment: Paper + Supplement, 5 figures

The origin of incommensurate structural modulation in Ni-Mn based Heusler type magnetic shape memory alloys (MSMAs) is still an unresolved issue inspite of intense focus on this due to its role in the magnetic field induced ultra-high strains. In the archetypal MSMA Ni2MnGa, the observation of non-uniform displacement of atoms from their mean positions in the modulated martensite phase, premartensite phase and charge density wave as well as the presence of phason broadening of satellite peaks have been taken in support of the electronic instability model linked with a soft acoustic phonon. We present here results of a combined high resolution synchrotron x-ray powder diffraction (SXRPD) and neutron powder diffraction (NPD) study on Ni2Mn1.4In0.6 using (3+1)D superspace group approach, which reveal not only uniform atomic displacements in the modulated structure of the martensite phase with physically acceptable ordered magnetic moments in the antiferromagnetic phase at low temperatures but also the absence of any premartensite phase and phason broadening of the satellite peaks. Our HRTEM studies and first principles calculations of the ground state also support uniform atomic displacements predicted by powder diffraction studies. All these observations suggest that the structural modulation in the martensite phase of Ni2Mn1.4In0.6 MSMA can be explained in terms of the adaptive phase model. The present study underlines the importance of superspace group analysis using complimentary SXRPD and NPD in understanding the physics of the origin of modulation as well as the magnetic and the modulated ground states of the Heusler type MSMAs. Our work also highlights the fact that the mechanism responsible for the origin of modulated structure in different Ni-Mn based MSMAs may not be universal and it must be investigated thoroughly in different alloy compositions.

Angle-resolved photoemission spectroscopy (ARPES) is used to study the scattering rates of charge carriers from the hole pockets near Gamma in the iron-based high-Tc hole doped superconductors KxBa1-xFe2As2 x=0.4 and KxEu1-xFe2As2 x=0.55$ and the electron doped compound Ba(Fe1-xCox)2As2 x=0.075. The scattering rate for any given band is found to depend linearly on energy, indicating a non-Fermi liquid regime. The scattering rates in the hole-doped compound are considerably larger than those in the electron-doped compounds. In the hole-doped systems the scattering rate of the charge carriers of the inner hole pocket is about three times bigger than the binding energy indicating that the spectral weight is heavily incoherent. The strength of the scattering rates and the difference between electron and hole doped compounds signals the importance of Hund's exchange coupling for correlation effects in these iron-based high-Tc superconductors. The experimental results are in qualitative agreement with theoretical calculations in the framework of combined density functional dynamical mean-field theory., Comment: 5 pages; 3 figures

The thermoelectric properties of n type semiconductor, TiNiSn is optimized by partial substitution with metallic, MnNiSb in the half Heusler structure. Herein, we study the transport properties and intrinsic phase separation in the system. The Ti1-xMnxNiSn1-xSbx alloys were prepared by arc-melting and were annealed at temperatures obtained from differential thermal analysis and differential scanning calorimetry results. The phases were characterized using powder X-ray diffraction patterns, energy dispersive X-ray spectroscopy, and differential scanning calorimetry. After annealing the majority phase was TiNiSn with some Ni rich sites and the minority phases was majorly Ti6Sn5, Sn, and MnSn2. Ni rich sites were caused by Frenkel defects, this led to a metal-like behavior of the semiconducting specimens at low temperature. For x up to 0.05 the samples showed an activated conduction, whereas for x>0.05 they showed metallic character. The figure of merit for x=0.05 was increased by 61% (ZT=0.45) in comparison to the pure TiNiSn., Comment: 7 pages and 5 figures. Submitted to Physical Chemistry Chemical Physics - RSC Publishing on 6th of October, 2016

In itinerant ferromagnets, the quenched disorder is predicted to dramatically affect the ferromagnetic to paramagnetic quantum phase transition driven by external control parameters at zero temperature. Here we report a study on Fe-doped Cr$_2$B, which, starting from the paramagnetic parent, orders ferromagnetically for Fe-doping concentrations $x$ larger than $x_{\rm c}=2.5$\%. In parent Cr$_2$B, $^{11}$B nuclear magnetic resonance data reveal the presence of both ferromagnetic and antiferromagnetic fluctuations. The latter are suppressed with Fe-doping, before the ferromagnetic ones finally prevail for $x>x_{\rm c}$. Indications for non-Fermi liquid behavior, usually associated with the proximity of a quantum critical point, were found for all samples, including undoped Cr$_2$B. The sharpness of the ferromagnetic-like transition changes on moving away from $x_{\rm c}$, indicating significant changes in the nature of the magnetic transitions in the vicinity of the quantum critical point. Our data provide constraints for understanding quantum phase transitions in itinerant ferromagnets in the limit of weak quenched disorder., Comment: 8 pages, 7 figures