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Abstract Antiferromagnets (AFMs) have the natural advantages of terahertz spin dynamics and negligible stray fields, thus appealing for use in domain-wall applications. However, their insensitive magneto-electric responses make controlling them in domain-wall devices challenging. Recent research on noncollinear chiral AFMs Mn3X (X = Sn, Ge) enabled us to detect and manipulate their magnetic octupole domain states. Here, we demonstrate a current-driven fast magnetic octupole domain-wall (MODW) motion in Mn3X. The magneto-optical Kerr observation reveals the Néel-like MODW of Mn3Ge can be accelerated up to 750 m s-1 with a current density of only 7.56 × 1010 A m-2 without external magnetic fields. The MODWs show extremely high mobility with a small critical current density. We theoretically extend the spin-torque phenomenology for domain-wall dynamics from collinear to noncollinear magnetic systems. Our study opens a new route for antiferromagnetic domain-wall-based applications.

Topological materials attract a considerable research interest because of their characteristic band structure giving rise to various new phenomena in quantum physics. Beside this, they are tempting from a functional materials point of view: Topological materials bear potential for an enhanced thermoelectric efficiency because they possess the required ingredients, such as intermediate carrier concentrations, large mobilities, heavy elements etc. Against this background, this work reports an enhanced thermoelectric performance of the topological Dirac semimetal Cd3As2 upon alloying the trivial semiconductor Zn3As2. This allows to gain fine-tuned control over both the band filling and the band topology in Cd3-xZnxAs2. As a result, the thermoelectric figure of merit exceeds 0.5 around [Formula: see text] and [Formula: see text] at elevated temperatures. The former is due to an enhancement of the power factor, while the latter is a consequence of a strong suppression of the thermal conductivity. In addition, in terms of first-principle band structure calculations, the thermopower in this system is theoretically evaluated, which suggests that the topological aspects of the band structure change when traversing [Formula: see text].

Abstract The anomalous Hall effect (AHE) that emerges in antiferromagnetic metals shows intriguing physics and offers numerous potential applications. Magnets with a rutile crystal structure have recently received attention as a possible platform for a collinear-antiferromagnetism-induced AHE. RuO2 is a prototypical candidate material, however the AHE is prohibited at zero field by symmetry because of the high-symmetry [001] direction of the Néel vector at the ground state. Here, we show AHE at zero field in Cr-doped rutile, Ru0.8Cr0.2O2. The magnetization, transport and density functional theory calculations indicate that appropriate doping of Cr at Ru sites reconstructs the collinear antiferromagnetism in RuO2, resulting in a rotation of the Néel vector from [001] to [110] while maintaining a collinear antiferromagnetic state. The AHE with vanishing net moment in the Ru0.8Cr0.2O2 exhibits an orientation dependence consistent with the [110]-oriented Hall vector. These results demonstrate that material engineering by doping is a useful approach to manipulate AHE in antiferromagnetic metals.

Abstract Electrons at the border of localization generate exotic states of matter across all classes of strongly correlated electron materials and many other quantum materials with emergent functionality. Heavy electron metals are a model example, in which magnetic interactions arise from the opposing limits of localized and itinerant electrons. This remarkable duality is intimately related to the emergence of a plethora of novel quantum matter states such as unconventional superconductivity, electronic-nematic states, hidden order and most recently topological states of matter such as topological Kondo insulators and Kondo semimetals and putative chiral superconductors. The outstanding challenge is that the archetypal Kondo lattice model that captures the underlying electronic dichotomy is notoriously difficult to solve for real materials. Here we show, using the prototypical strongly-correlated antiferromagnet CeIn3, that a multi-orbital periodic Anderson model embedded with input from ab initio bandstructure calculations can be reduced to a simple Kondo-Heisenberg model, which captures the magnetic interactions quantitatively. We validate this tractable Hamiltonian via high-resolution neutron spectroscopy that reproduces accurately the magnetic soft modes in CeIn3, which are believed to mediate unconventional superconductivity. Our study paves the way for a quantitative understanding of metallic quantum states such as unconventional superconductivity.

Abstract Magnetic skyrmions, topological vortex-like spin textures, garner significant interest due to their unique properties and potential applications in nanotechnology. While they typically form a hexagonal crystal with distinct internal magnetisation textures known as Bloch- or Néel-type, recent theories suggest the possibility for direct transitions between skyrmion crystals of different lattice structures and internal textures. To date however, experimental evidence for these potentially useful phenomena have remained scarce. Here, we discover the polar tetragonal magnet EuNiGe3 to host two hybrid skyrmion phases, each with distinct internal textures characterised by anisotropic combinations of Bloch- and Néel-type windings. Variation of the magnetic field drives a direct transition between the two phases, with the modification of the hybrid texture concomitant with a hexagonal-to-square skyrmion crystal transformation. We explain these observations with a theory that includes the key ingredients of momentum-resolved Ruderman–Kittel–Kasuya–Yosida and Dzyaloshinskii-Moriya interactions that compete at the observed low symmetry magnetic skyrmion crystal wavevectors. Our findings underscore the potential of polar magnets with rich interaction schemes as promising for discovering new topological magnetic phases.

Abstract The discovery of topological insulators and semimetals triggered enormous interest in exploring emergent electromagnetic responses in solids. Particular attention has been focused on ternary half-Heusler compounds, whose electronic structure bears analogy to the topological zinc-blende compounds while also including magnetic rare-earth ions coupled to conduction electrons. However, most of the research in this system has been in band-inverted zero-gap semiconductors such as GdPtBi, which still does not fully exhaust the large potential of this material class. Here, we report a less-studied member of half-Heusler compounds, HoAuSn, which we show is a trivial semimetal or narrow-gap semiconductor at zero magnetic field but undergoes a field-induced transition to a Weyl semimetal, with a negative magnetoresistance exceeding four orders of magnitude at low temperatures. The combined study of Shubnikov-de Haas oscillations and first-principles calculation suggests that the exchange field from Ho 4f moments reconstructs the band structure to induce Weyl points which play a key role in the strong suppression of large-angle carrier scattering. Our findings demonstrate the unique mechanism of colossal negative magnetoresistance and provide pathways towards realizing topological electronic states in a large class of magnetic half-Heusler compounds.

Abstract Geometrical aspects of electronic states in condensed matter have led to the experimental realization of enhanced electromagnetic phenomena, as exemplified by the giant anomalous Hall effect (AHE) in topological semimetals. However, the guideline to the large AHE is still immature due to lack of profound understanding of the sources of the Berry curvature in actual electronic structures; the main focus has concentrated only on the band crossings near the Fermi level. Here, we show that the band crossings and flat bands cooperatively produce the large intrinsic AHE in ferromagnetic nodal line semimetal candidate Fe3GeTe2. The terahertz and infrared magneto-optical spectroscopy reveals that two explicit resonance structures in the optical Hall conductivity spectra σ xy (ω) are closely related to the AHE. The first-principles calculation suggests that both the flat bands having large density of states (DOS) and the band crossings near the Fermi level are the main causes of these Hall resonances. Our findings unveil a mechanism to enhance the AHE based on the flat bands, which gives insights into the topological material design.

Motivated by the recent theoretical materials design of superconducting d9 nickelates for which the charge transfer from the NiO2 layer to the block layer is completely suppressed [M. Hirayama et al., Phys. Rev. B 101, 075107 (2020)], we perform a calculation based on the dynamical vertex approximation and obtain the phase diagram of RbCa2NiO3 and A2NiO2Br2, where A is a cation with a valence of 2.5+. We show that the phase diagram of these nickelates exhibits the same essential features as those found in cuprates. Namely, superconductivity appears upon hole-doping into an antiferromagnetic Mott insulator, and the superconducting transition temperature shows a dome-like shape. This demonstrates that the electron correlations play an essential role in nickelate superconductors, and we can control them by changing block layers.

Abstract Topological phases are usually unreachable in molecular solids, which are characterized by weakly dispersed energy bands with a large gap, in contrast to topological materials. In this work, however, it is proposed that nontrivial electronic topology may ubiquitously emerge in a class of molecular crystals that contain interstitial electronic states, the bands of which are prone to be inverted with those of molecular orbitals. Guidelines are provided to hunt for such interstitial‐electron‐induced topological molecular crystals, especially in the topological insulating state. They exhibit a variety of exceptional qualities, as brought about by the intrinsic interplay of molecular crystals, interstitial electrons, and topological nature: 1) They may host cleavable surfaces along multiple orientations, with pronounced topological boundary states free from dangling bonds. 2) Strong response to moderate mechanical perturbations, whereby topological phase transition would occur under relatively low pressure. 3) Inherent high‐efficiency thermoelectricity as jointly contributed by the non‐parabolic band structure (therewith high thermopower), highly mobile interstitial electrons (high electrical conductivity), and soft phonons (small lattice thermal conductivity). 4) Ultralow work function owing to the active interstitial electrons. First‐principles calculations are utilized to demonstrate these properties with the representative candidate K4Ba2[SnBi4]. This work suggests a pathway of realizing topological phases in bulk molecular systems, which may advance the interdisciplinary research between topological and molecular materials.

Exciton condensation is a phenomenon that indicates the spontaneous formation of electron-hole pairs, which can lead to a phase transition from a semimetal to an excitonic insulator by opening a gap at the Fermi surface. Although the idea of an excitonic insulator has been proposed for several decades, current theoretical approaches can only provide qualitative descriptions, and a quantitative predictive tool is still lacking. To shed light on this issue, we developed an ab initio method based on finite-temperature density functional theory and many-body perturbation theory to calculate the critical behavior of exciton condensation. Utilizing our methodology on monolayer TiSe_{2}, we identify a phase transition involving lattice distortion and nontrivial electron-hole correlation at a temperature exceeding the critical temperature of phonon softening. By breaking down the components within the gap equation, we demonstrate that exciton condensation, mediated by electron-phonon interaction, is the underlying cause of the charge-density-wave state observed in this compound. Overall, the methodology introduced in this work is general and sets the stage for searching for potential excitonic insulators in natural material systems.

In intercalated transition metal dichalcogenides (I-TMDCs), transition metal intercalation introduces magnetic phases which in some cases induce topological band crossing. However, evidence of the topological properties remains elusive in such materials. Here, we employ angle-resolved photoemission spectroscopy to reveal the band structure of epitaxially grown ferromagnetic Cr_{1/3}NbSe_{2}. Experimental evidence of the Weyl crossing shows Cr_{1/3}NbSe_{2} to be a topological ferromagnet. This Letter highlights I-TMDCs as a platform towards the interplay of magnetic and topological physics in low-dimensional systems.

The large anomalous Hall (AHE) and anomalous Nernst effects (ANE) in antiferromagnets Mn3Sn/Mn3Ge are considered fingerprints of Weyl nodes residing near the Fermi energy. Here, the authors review the results from previous studies combining with new transport measurements on Mn3Sn/Mn3Ge single crystals, suggesting the essential role of magnetic Weyl fermions in explaining the AHE and ANE.

Abstract Metal-to-insulator transitions (MIT) can be driven by a number of different mechanisms, each resulting in a different type of insulator—Change in chemical potential can induce a transition from a metal to a band insulator; strong correlations can drive a metal into a Mott insulator with an energy gap; an Anderson transition, on the other hand, due to disorder leads to a localized insulator without a gap in the spectrum. Here, we report the discovery of an alternative route for MIT driven by the creation of a network of narrow channels. Transport data on Pt substituted for Ti in 1T-TiSe2 shows a dramatic increase of resistivity by five orders of magnitude for few % of Pt substitution, with a power-law dependence of the temperature-dependent resistivity ρ(T). Our scanning tunneling microscopy data show that Pt induces an irregular network of nanometer-thick domain walls (DWs) of charge density wave (CDW) order, which pull charge carriers out of the bulk and into the DWs. While the CDW domains are gapped, the charges confined to the narrow DWs interact strongly, with pseudogap-like suppression in the local density of states, even when they were weakly interacting in the bulk, and scatter at the DW network interconnects thereby generating the highly resistive state. Angle-resolved photoemission spectroscopy spectra exhibit pseudogap behavior corroborating the spatial coexistence of gapped domains and narrow domain walls with excess charge carriers.

GdRu2Si2 can host magnetic skyrmions, however, it does not have inversion symmetry breaking, a feature usually assumed necessary for skyrmion formation. Using scanning tunnelling microscopy, the authors visualise the double-Q structure in the itinerant electrons that mediate the skyrmion formation.

We derive an effective three-orbital model for the infinite-layer nickelates based on the band structure obtained by the GW approximation (GWA), where we consider the Ni 3dx2−y2 and O 2p orbitals forming the σ-bond. In the GWA, the self-energy correction to the local density approximation (LDA) increases the energy difference between Ni 3dx2−y2 and O 2p, which reduces the bandwidth of the antibonding 3dx2−y2 orbitals. The isolation of the Ni 3dx2−y2 around the Fermi level suppresses the screening effect. As a result, the correlation effect becomes more significant than that in the model constructed by the LDA-based downfolding. Furthermore, the Mott-Hubbard type character is enhanced in the GWA-based effective model, because the charge-transfer energy increases more rapidly compared to the increase in the interaction parameters.

We review the electronic structure of nickelate superconductors with and without effects of electronic correlations. As a minimal model, we identify the one-band Hubbard model for the Ni 3dx2−y2 orbital plus a pocket around the A-momentum. The latter, however, merely acts as a decoupled electron reservoir. This reservoir makes a careful translation from nominal Sr-doping to the doping of the one-band Hubbard model mandatory. Our dynamical mean-field theory calculations, in part already supported by the experiment, indicate that the Γ pocket, Nd 4f orbitals, oxygen 2p, and the other Ni 3d orbitals are not relevant in the superconducting doping regime. The physics is completely different if topotactic hydrogen is present or the oxygen reduction is incomplete. Then, a two-band physics hosted by the Ni 3dx2−y2 and 3d3z2−r2orbitals emerges. Based on our minimal modeling, we calculated the superconducting Tc vs. Sr-doping x phase diagram prior to the experiment using the dynamical vertex approximation. For such a notoriously difficult to determine quantity as Tc, the agreement with the experiment is astonishingly good. The prediction that Tc is enhanced with pressure or compressive strain has been confirmed experimentally as well. This supports that the one-band Hubbard model plus an electron reservoir is the appropriate minimal model.

We study an electron distribution under a quasiperiodic potential in light of hyperuniformity, aiming to establish a classification and analysis method for aperiodic but orderly density distributions realized in, e.g., quasicrystals. Using the Aubry-André-Harper model, we first reveal that the electron-charge distribution changes its character as the increased quasiperiodic potential alters the eigenstates from extended to localized ones. While these changes of the charge distribution are characterized by neither multifractality nor translational-symmetry breaking, they are characterized by hyperuniformity class and its order metric. We find a nontrivial relationship between the density of states at the Fermi level, a charge-distribution histogram, and the hyperuniformity class. The change to a different hyperuniformity class occurs as a first-order phase transition except for an electron-hole symmetric point, where the transition is of the third order. Moreover, we generalize the hyperuniformity order metric to a function, to capture more detailed features of the density distribution, in some analogy with a generalization of the fractal dimension to a multifractal one.

In an effort to optimize the performance of two-dimensional materials for thermoelectric generation, compounds with advantageous intrinsic properties must be identified. Here, the authors report large thermoelectric effect in ultrathin FeSe thin films with high Tc superconductivity.

When a crystal becomes thin to the atomic level, peculiar phenomena discretely depending on its layer numbers (n) start to appear. Here, we investigate the electronic band dispersions of multilayer WTe_{2} (2–5 layers), by performing laser-based microfocused angle-resolved photoelectron spectroscopy on exfoliated flakes sorted by n. We observe that the holelike valence bands start to cross the Fermi level when the number of layers is increased from 2- to 3 layers, which should be related to the insulator-semimetal transition, as well as the 30–70-meV spin splitting of valence bands manifesting in even n as a signature of stronger structural asymmetry. Our result fully demonstrates the possibility of the large energy-scale band and spin manipulation through the finite-n stacking procedure.

A magnetic Weyl semimetal is a recent focus of extensive research as it may exhibit large and robust transport phenomena associated with topologically protected Weyl points in momentum space. Since a magnetic texture provides a handle for the configuration of the Weyl points and its transport response, understanding of magnetic dynamics forms the basis for future control of a topological magnet. Mn3Sn is an example of an antiferromagnetic Weyl semimetal that exhibits a large response comparable to the one observed in ferromagnets despite a vanishingly small magnetization. The noncollinear spin order in Mn3Sn can be viewed as a ferroic order of cluster magnetic octupole and breaks the time‐reversal symmetry, stabilizing Weyl points and the significantly enhanced Berry curvature near the Fermi energy. Herein, the first observation of time‐resolved octupole oscillation in Mn3Sn is reported. In particular, the giant effective damping of the octupole dynamics is found, and it is feasible to conduct an ultrafast switching at

Motivated by the recent discovery of superconductivity in doped NdNiO_{2}, we study the magnetic exchange interaction J in layered d^{9} nickelates from first principles. The mother compounds of the high-T_{c} cuprates belong to the charge-transfer regime in the Zaanen-Sawatzky-Allen diagram and have J larger than 100 meV. While this feature makes the cuprates very different from other transition metal oxides, it is of great interest whether layered d^{9} nickelates can also have such a large J. However, one complexity is that NdNiO_{2} is not a Mott insulator due to carrier doping from the block layer. To compare the cuprates and d^{9} nickelates on an equal basis, we study RbCa_{2}NiO_{3} and A_{2}NiO_{2}Br_{2} (A denotes a cation with a valence of 2.5+), which were recently designed theoretically by block-layer engineering. These nickelates are free from the self-doping effect and belong to the Mott-Hubbard regime. We show that these nickelates share a common thread with the high-T_{c} cuprates in that they also have a significant exchange interaction J as large as about 100 meV.

A systematic framework to investigate the spin dynamics in a noncollinear antiferromagnet is proposed. Taking Mn_{3}Sn as a representative example, we derive an effective low-energy model based on the multipole expansion of the magnetic structure, and investigate the uniform precession and the domain wall dynamics. We show that the solution for the effective model accurately reproduces the numerical calculation of the Landau-Lifshitz-Gilbert equations. Our results indicate that Mn_{3}Sn has preferable properties for applications to a racetrack memory and a spin torque oscillator, and thus is a promising candidate for spintronics devices by using the multipole degrees of freedom.

We theoretically study the effect of a magnetic field on quasicrystalline superconductors, by modeling them as an attractive Hubbard model on a Penrose-tiling structure. We find that at low temperatures and under a high magnetic field there appears an exotic superconducting state with the order parameter changing its sign in real space. We discuss the state in comparison with the Fulde-Ferrell-Larkin-Ovchinnikov state proposed many years ago for periodic systems, clarifying commonalities and differences. It is remarkable that, even in the absence of periodicity, the electronic system finds a way to keep a coherent superconducting state with a spatially sign-changing order parameter compatible with the underlying quasiperiodic structure.

We develop the realistic minimal electronic model for recently discovered BiS _2 superconductors including the spin–orbit (SO) coupling based on the first-principles band structure calculations. Due to strong SO coupling, characteristic for the Bi-based systems, the tight-binding low-energy model necessarily includes p _x , p _y , and p _z orbitals. We analyze a potential Cooper-pairing instability from purely repulsive interaction for the moderate electronic correlations using the so-called leading angular harmonics approximation. For small and intermediate doping concentrations we find the dominant instabilities to be ${d}_{{x}^{2}-{y}^{2}}$ -wave, and s _± -wave symmetries, respectively. At the same time, in the absence of the sizable spin fluctuations the intra and interband Coulomb repulsions are of the same strength, which yield the strongly anisotropic behavior of the superconducting gaps on the Fermi surface. This agrees with recent angle resolved photoemission spectroscopy findings. In addition, we find that the Fermi surface topology for BiS _2 layered systems at large electron doping can resemble the doped iron-based pnictide superconductors with electron and hole Fermi surfaces maintaining sufficient nesting between them. This could provide further boost to increase T _c in these systems.