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New first-principles calculations show that TiNI monolayer, once thought to be a 2D topological insulator, has a trivial bandgap and is unstable under strain, highlighting the importance of accurate computations in studying topological materials.

In BaNiS2 a Dirac nodal-line band structure exists within a two-dimensional Ni square lattice system, in which significant electronic correlation effects are anticipated. Using scanning tunneling microscopy, we discover signs of correlated-electron behavior, namely electronic nematicity appearing as a pair of C2-symmetry striped patterns in the local density-of-states at ~60 meV above the Fermi energy. In observations of quasiparticle interference, as well as identifying scattering between Dirac cones, we find that the striped patterns in real space stem from a lifting of degeneracy among electron pockets at the Brillouin zone boundary. We infer a momentum-dependent energy shift with d-form factor, which we model numerically within a density wave equation framework that considers spin-fluctuation-driven nematicity. This suggests an unusual mechanism driving the nematic instability, stemming from only a small perturbation to the Fermi surface, in a system with very low density of states at the Fermi energy. The Dirac points lie at nodes of the d-form factor, and are almost unaffected by it. These results highlight BaNiS2 as a unique material in which Dirac electrons and symmetry-breaking electronic correlations coexist., 11 pages, 5 figures (plus 6 pages, 4 figures)

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Finding stimuli capable of driving an imbalance of spin-polarised electrons within a solid is the central challenge in the development of spintronic devices. However, without the aid of magnetism, routes towards this goal are highly constrained with only a few suitable pairings of compounds and driving mechanisms found to date. Here, through spin- and angle-resolved photoemission along with density functional theory, we establish how the $p$-derived bulk valence bands of semiconducting 1T-HfSe$_2$ possess a local, ground-state spin texture spatially confined within each Se-sublayer due to strong sublayer-localised electric dipoles orientated along the $c$-axis. This hidden spin-polarisation manifests in a `coupled spin-orbital texture' with in-equivalent contributions from the constituent $p$-orbitals. While the overall spin-orbital texture for each Se sublayer is in strict adherence to time-reversal symmetry (TRS), spin-orbital mixing terms with net polarisations at time-reversal invariant momenta are locally maintained. These apparent TRS-breaking contributions dominate, and can be selectively tuned between with a choice of linear light polarisation, facilitating the observation of pronounced spin-polarisations at the Brillouin zone centre for all $k_z$. We discuss the implications for the generation of spin-polarised populations from 1T-structured transition metal dichalcogenides using a fixed energy, linearly polarised light source., Comment: 11 pages, 6 figures

Spin-orbit coupling (SOC) is pivotal for various fundamental spin-dependent phenomena in solids and their technological applications. In semiconductors, these phenomena have been so far studied in relatively weak electron-electron interaction regimes, where the single electron picture holds. However, SOC can profoundly compete against Coulomb interaction, which could lead to the emergence of unconventional electronic phases. Since SOC depends on the electric field in the crystal including contributions of itinerant electrons, electron-electron interactions can modify this coupling. Here we demonstrate the emergence of SOC effect in a high-mobility two-dimensional electron system in a simple band structure MgZnO/ZnO semiconductor. This electron system features also strong electron-electron interaction effects. By changing the carrier density with Mg-content, we tune the SOC strength and achieve its interplay with electron-electron interaction. These systems pave a way to emergent spintronic phenomena in strong electron correlation regime and to the formation of novel quasiparticles with the electron spin strongly coupled to the density., Main Text (4 Figures), Supplementary notes (4 Figures)

Description, We observe magnetotransport coupled to noncoplanar spin ordering/fluctuation in a triangular-lattice magnetic semiconductor., While anomalous Hall effect (AHE) has been extensively studied in the past, efforts for realizing large Hall response have been mainly limited within intrinsic mechanism. Lately, however, a theory of extrinsic mechanism has predicted that magnetic scattering by spin cluster can induce large AHE even above magnetic ordering temperature, particularly in magnetic semiconductors with low carrier density, strong exchange coupling, and finite spin chirality. Here, we find out a new magnetic semiconductor EuAs, where Eu2+ ions with large magnetic moments form distorted triangular lattice. In addition to colossal magnetoresistance, EuAs exhibits large AHE with an anomalous Hall angle of 0.13 at temperatures far above antiferromagnetic ordering. As also demonstrated by model calculations, observed AHE can be explained by the spin cluster scattering in a hopping regime. Our findings shed light on magnetic semiconductors hosting topological spin textures, developing a field targeting diluted carriers strongly coupled to noncoplanar spin structures.

Quasiparticle interference (QPI) imaging is well established to study the low-energy electronic structure in strongly correlated electron materials with unrivalled energy resolution. Yet, being a surface-sensitive technique, the interpretation of QPI only works well for anisotropic materials, where the dispersion in the direction perpendicular to the surface can be neglected and the quasiparticle interference is dominated by a quasi-2D electronic structure. Here, we explore QPI imaging of galena, a material with an electronic structure that does not exhibit pronounced anisotropy. We find that the quasiparticle interference signal is dominated by scattering vectors which are parallel to the surface plane however originate from bias-dependent cuts of the 3D electronic structure. We develop a formalism for the theoretical description of the QPI signal and demonstrate how this quasiparticle tomography can be used to obtain information about the 3D electronic structure and orbital character of the bands., Quasiparticle interference is a powerful tool for characterization of electronic structure which leverages scattering off defects; however, it is limited to quasi two-dimensional materials. Here, the authors demonstrate a method for reconstructing electronic structure of three-dimensional materials from quasiparticle interference data.

The quest for nonmagnetic Weyl semimetals with high tunability of phase has remained a demanding challenge. As the symmetry breaking control parameter, the ferroelectric order can be steered to turn on/off the Weyl semimetals phase, adjust the band structures around the Fermi level, and enlarge/shrink the momentum separation of Weyl nodes which generate the Berry curvature as the emergent magnetic field. Here, we report the realization of a ferroelectric nonmagnetic Weyl semimetal based on indium doped Pb1 xSnxTe alloy where the underlying inversion symmetry as well as mirror symmetry is broken with the strength of ferroelectricity adjustable via tuning indium doping level and Sn/Pb ratio. The transverse thermoelectric effect, i.e., Nernst effect both for out of plane and in plane magnetic field geometry, is exploited as a Berry curvature sensitive experimental probe to manifest the generation of Berry curvature via the redistribution of Weyl nodes under magnetic fields. The results demonstrate a clean non-magnetic Weyl semimetal coupled with highly tunable ferroelectric order, providing an ideal platform for manipulating the Weyl fermions in nonmagnetic system., 20 pages, 4 figures

Transition metals, Fe, Co and Ni, are the canonical systems for studying the effect of external perturbations on ferromagnetism. Among these, Ni stands out as it undergoes no structural phase transition under pressure. Here we have investigated the long-debated issue of pressure-induced magnetisation drop in Ni from first-principles. Our calculations confirm an abrupt quenching of magnetisation at high pressures, not associated with any structural phase transition. We find that the pressure substantially enhances the crystal field splitting of Ni-$3d$ orbitals, driving the system towards a new metallic phase violating the Stoner Criterion for ferromagnetic ordering. Analysing the charge populations in each spin channel, we show that the next nearest neighbour interactions play a crucial role in quenching ferromagnetic ordering in Ni and materials alike., 5 pages, 5 figures

Magnetocrystalline anisotropy, a key ingredient for establishing long-range order in a magnetic material down to the two-dimensional (2D) limit, is generally associated with spin-orbit interaction (SOI) involving a finite orbital angular momentum. Here we report strong out-of-plane magnetic anisotropy without orbital angular momentum, emerging at the interface between two different van der Waals (vdW) materials, an archetypal metallic vdW material NbSe2 possessing Zeeman-type SOI and an isotropic vdW ferromagnet V5Se8. We found that the Zeeman SOI in NbSe2 induces robust out-of-plane magnetic anisotropy in V5Se8 down to the 2D limit with a more than 2-fold enhancement of the transition temperature. We propose a simple model that takes into account the energy gain in NbSe2 in contact with a ferromagnet, which naturally explains our observations. Our results demonstrate a conceptually new magnetic proximity effect at the vdW interface, expanding the horizons of emergent phenomena achievable in vdW heterostructures.

According to the generally accepted nonlinear principles, second-order nonlinear effect (SONE) is strongly inhibited by the crystalline symmetries and thus can manifest only in non-centrosymmetric materials with broken global spatial inversion symmetry. In stark contrast, here we report the observation of direct-current (DC) related SONE, including circular and linear photogalvanic effects, in centrosymmetric bilayer and multilayer MoS2. In conjunction with relativistic first-principles calculations, we uncover that the observed DC-related SONE in inversion-symmetric MoS2 results from the localized electronic states and the locking of spin with the layer and valley pseudospins. Our results provide a new insight into nonlinear physics and would be applicable to other phenomena thus far believed to occur only in non-centrosymmetric systems, such as quantum spin Hall effect, valley Hall effect, piezoelectricity and unconventional Ising superconductivity.

In systems with time-reversal symmetry, the orbital magnetization is zero in equilibrium. Recently, it has been proposed that the orbital magnetization can be induced by an electric current in a helical crystal structure in the same manner as that in a classical solenoid. In this paper, we extend this theory and study the current-induced orbital magnetization in a broader class of systems without inversion symmetry. First, we consider polar metals which have no inversion symmetry. We find that the current-induced orbital magnetization appears in a direction perpendicular to the electric current even without spin-orbit coupling. Using the perturbation method, we physically clarify how the current-induced orbital magnetization appears in polar metals. As an example, we calculate the current-induced orbital magnetization in SnP, and find that it might be sufficiently large for measurement. Next, we consider a two-dimensional system without inversion symmetry. We establish a method to calculate the current-induced orbital magnetization in the in-plane direction by using real-space coordinates in the thickness direction. By applying this theory to surfaces and interfaces of insulators, we find that an electric current along surfaces and interfaces induces an orbital magnetization perpendicular to the electric current., 12 pages, 11 figures, to appear in Phys. Rev. B

Topologically nontrivial materials host protected edge states associated with the bulk band inversion through the bulk-edge correspondence. Manipulating such edge states is highly desired for developing new functions and devices practically using their dissipation-less nature and spin-momentum locking. Here we introduce a transition-metal dichalcogenide VTe$_2$, that hosts a charge density wave (CDW) coupled with the band inversion involving V3$d$ and Te5$p$ orbitals. Spin- and angle-resolved photoemission spectroscopy with first-principles calculations reveal the huge anisotropic modification of the bulk electronic structure by the CDW formation, accompanying the selective disappearance of Dirac-type spin-polarized topological surface states that exist in the normal state. Thorough three dimensional investigation of bulk states indicates that the corresponding band inversion at the Brillouin zone boundary dissolves upon CDW formation, by transforming into anomalous flat bands. Our finding provides a new insight to the topological manipulation of matters by utilizing CDWs' flexible characters to external stimuli., Comment: 46 pages, 6 main figures, 12 supplementary figures

Transition metal monosilicides exhibit diverse physical properties depending on their crystal structures. Regarding IrSi, only the MnP-type orthorhombic form has been known so far. In this paper, the authors report a successful synthesis of a monoclinic phase through high-pressure high-temperature treatment above 25 GPa, while the theoretically predicted B20-type cubic structure has not been identified up to 48 GPa. Magneto-transport measurements reveal a semimetallic nature of the monoclinic form with a low carrier density of ~1019 /cm${}^{3}$. Combined with large Rashba spin splitting of surface electronic bands, monoclinic IrSi may offer a potential material platform for versatile spintronic applications in the two-dimensional limit.

Charge density wave (CDW) is a startling quantum phenomenon, distorting a metallic lattice into an insulating state with a periodically modulated charge distribution. Astonishingly, such modulations appear in various patterns even within the same family of materials. Moreover, this phenomenon features a puzzling diversity in its dimensional evolution. Here, we propose a general framework, unifying distinct trends of CDW ordering in an isoelectronic group of materials, 2H-MX2 (M = Nb, Ta and X = S, Se). We show that while NbSe2 exhibits a strongly enhanced CDW order in two dimensions, TaSe2 and TaS2 behave oppositely, with CDW being absent in NbS2 entirely. Such a disparity is demonstrated to arise from a competition of ionic charge transfer, electron-phonon coupling, and electron correlation. Despite its simplicity, our approach can, in principle, explain dimensional dependence of CDW in any material, thereby shedding new light on this intriguing quantum phenomenon and its underlying mechanisms., The dimensional dependence of charge density wave (CDW) in two-dimensional dichalcogenides remains puzzled. Here, Lin et al. study trends of CDW ordering in an isoelectronic group of materials 2H-MX2 and provide a unified understanding involving several microscopic factors.

GeTe is a chemically simple IV-VI semiconductor which bears a rich plethora of different physical properties induced by doping and external stimuli. These include, among others, ferromagnetism, ferroelectricity, phase-change memory functionality, and comparably large thermoelectric figure of merits. Here we report a superconductor - semiconductor - superconductor transition controlled by finely-tuned In doping. Our results moreover show the existence of a critical doping concentration around $x = 0.12$ in Ge$_{1-x}$In$_{x}$Te, where various properties take either an extremum or change their characters: The structure changes from polarly-rhombohedral to cubic, the resistivity sharply increases by orders of magnitude, the type of charge carriers changes from holes to electrons, and the density of states diminishes at the dawn of an emerging superconducting phase. By core-level photoemission spectroscopy we find indications of a change in the In-valence state from In$^{3+}$ to In$^{1+}$ with increasing $x$, suggesting that this system is a new promising playground to probe valence fluctuations and their possible impact on superconductivity., Comment: Main text (4 Figures) + Supplement(9 Figures)

We investigated the Landau-level structure in Weyl semimetal NbAs, in which a pair of band degenerate points (Weyl points) exists inside an anisotropic crescent-shaped Fermi surface. Through phase analysis of quantum oscillations in various magnetic-field directions, we found that the phase took various values between zero and $\ensuremath{\pi}$, reflecting variations of the energy dispersion in the extremal area. The nontrivial phase value around $\ensuremath{\pi}$ is seen when the extremal plane was relatively far from the Weyl pairs and the double-minimum energy dispersion caused by the band inversion disappears inside the plane.

Magnetic semiconductors are a vital component in the understanding of quantum transport phenomena. To explore such delicate, yet fundamentally important, effects, it is crucial to maintain a high carrier mobility in the presence of magnetic moments. In practice, however, magnetization often diminishes the carrier mobility. Here, it is shown that EuTiO

A bulk superconductor possessing a topological surface state at the Fermi level is a promising system to realise long-sought topological superconductivity. Although several candidate materials have been proposed, experimental demonstrations concurrently exploring spin textures and superconductivity at the surface have remained elusive. Here we perform spectroscopic-imaging scanning tunnelling microscopy on the centrosymmetric superconductor β-PdBi2 that hosts a topological surface state. By combining first-principles electronic-structure calculations and quasiparticle interference experiments, we determine the spin textures at the surface, and show not only the topological surface state but also all other surface bands exhibit spin polarisations parallel to the surface. We find that the superconducting gap fully opens in all the spin-polarised surface states. This behaviour is consistent with a possible spin-triplet order parameter expected for such in-plane spin textures, but the observed superconducting gap amplitude is comparable to that of the bulk, suggesting that the spin-singlet component is predominant in β-PdBi2., Although several materials have been proposed as topological superconductors, spin textures and superconductivity at the surface remain elusive. Here, Iwaya et al. determine the spin textures at the surface of a superconductor β-PdBi2 and find the superconducting gap opening in all spin-polarised surface states.

We found that a high mobility semimetal 1T'-MoTe2 shows a significant pressure-dependent change in the cryogenic thermopower in the vicinity of the critical pressure, where the polar structural transition disappears. With the application of a high pressure of 0.75 GPa, while the resistivity becomes as low as 10 {\mu}{\Omega}cm, thermopower reached the maximum value of 60 {\mu}VK-1 at 25 K, leading to a giant thermoelectric power factor of 300 {\mu}WK-2cm-1. Based on semiquantitative analyses, the origin of this behavior is discussed in terms of inelastic electron-phonon scattering enhanced by the softening of zone center phonon modes associated with the polar structural instability., Comment: 13 pages, 4 figures Physical review B (accepted)

The interplay between disorder and superconductivity is a subtle and fascinating phenomenon in quantum many-body physics. Conventional superconductors are insensitive to dilute non-magnetic impurities, known as Anderson’s theorem1. Destruction of superconductivity and even superconductor–insulator transitions2–10 occur in the regime of strong disorder. Hence, disorder-enhanced superconductivity is rare and has been observed only in some alloys or granular states11–17. Owing to the entanglement of various effects, the mechanism of enhancement is still under debate. Here, we report a well-controlled disorder effect in the recently discovered monolayer NbSe2 superconductor. The superconducting transition temperatures of NbSe2 monolayers are substantially increased by disorder. Realistic theoretical modelling shows that the unusual enhancement possibly arises from the multifractality18,19 of electron wavefunctions. This work provides experimental evidence of the multifractal superconducting state. Disorder present in monolayer NbSe2 is found to be able to enhance its superconductivity. A systematic study reveals the origin—disorder-induced multifractality of the electron wavefunctions strengthens the local interactions.

Advanced electronic materials 5(5), 1800860 - (2019). doi:10.1002/aelm.201800860, 2D electron gases (2DEGs) in oxides show great potential for the discoveryof new physical phenomena and at the same time hold promise for electronicapplications. In this work, angle-resolved photoemission is used to determinethe electronic structure of a 2DEG stabilized in the (111)-oriented surface ofthe strong spin–orbit coupling material KTaO3. The measurements revealmultiple sub-bands that emerge as a consequence of quantum confinementand form a sixfold symmetric Fermi surface. This electronic structure is wellreproduced by self-consistent tight-binding supercell calculations. Based onthese calculations, the spin and orbital texture of the 2DEG is determined.It is found that the 2DEG Fermi surface is derived from bulk J = 3/2 statesand exhibits an unconventional anisotropic Rashba-like lifting of the spindegeneracy.Spin-momentum locking holds only for high-symmetry directionsand a strong out-of-plane spin component renders the spin texture threefoldsymmetric. It is found that the average spin-splitting on the Fermi surfaceis an order of magnitude larger than in SrTiO3, which should translateinto an enhancement in the spin–orbitronic response of (111)-KTaO3 2DEGbaseddevices., Published by Wiley, Chichester

We investigate the electronic structure of a two-dimensional electron gas created at the surface of the multi-valley semimetal 1T-PtSe$_2$. Using angle-resolved photoemission and first-principles-based surface space charge calculations, we show how the induced quantum well subband states form multiple Fermi surfaces which exhibit highly anisotropic Rashba-like spin splittings. We further show how the presence of both electron- and hole-like bulk carriers causes the near-surface band bending potential to develop an unusual non-monotonic form, with spatially-segregated electron accumulation and hole accumulation regions, which in turn amplifies the induced spin splitting. Our results thus demonstrate the novel environment that semimetals provide for tailoring electrostatically-induced potential profiles and their corresponding quantum subband states, Comment: 8 pages, 6 figures

Control of dimensionality has proven to be an effective way to manipulate the electronic properties of materials, thereby enabling exotic quantum phenomena, such as superconductivity, quantum Hall effects, and valleytronic effects. Another example is thermoelectricity, which has been theoretically proposed to be favorably controllable by reducing the dimensionality. Here, we verify this proposal by performing a systematic study on a gate-tuned 2D electron gas (2DEG) system formed at the surface of ZnO. Combining state-of-the-art electric-double-layer transistor experiments and realistic tight-binding calculations, we show that, for a wide range of carrier densities, the 2DEG channel comprises a single subband, and its effective thickness can be reduced to [Formula: see text] 1 nm at sufficiently high gate biases. We also demonstrate that the thermoelectric performance of the 2DEG region is significantly higher than that of bulk ZnO. Our approach opens up a route to exploit the peculiar behavior of 2DEG electronic states and realize thermoelectric devices with advanced functionalities.

The quantum Hall effect is a macroscopic quantum phenomenon in a two-dimensional electron system. The two-dimensional electron system in SrTiO3 has sparked a great deal of interest, mainly because of the strong electron correlation effects expected from the 3d orbitals. Here we report the observation of the quantum Hall effect in a dilute La-doped SrTiO3-two-dimensional electron system, fabricated by metal organic molecular-beam epitaxy. The quantized Hall plateaus are found to be solely stemming from the low Landau levels with even integer-filling factors, ν=4 and 6 without any contribution from odd ν's. For ν=4, the corresponding plateau disappears on decreasing the carrier density. Such peculiar behaviours are proposed to be due to the crossing between the Landau levels originating from the two subbands composed of d orbitals with different effective masses. Our findings pave a way to explore unprecedented quantum phenomena in d-electron systems., Observation of quantum phenomena in correlated electron systems is challenging due to low mobility and high concentration of carriers. Here, Matsubara et al. report a two-dimensional electron system with high mobility-low carrier density in δ-doped SrTiO3, demonstrating quantum Hall effect in d-electron systems.

Magnetic semiconductors are a vital component in the understanding of quantum transport phenomena. To explore such delicate, yet fundamentally important, effects, it is crucial to maintain a high carrier mobility in the presence of magnetic moments. In practice, however, magnetization often diminishes the carrier mobility. Here, it is shown that EuTiO3 is a rare example of a magnetic semiconductor that can be desirably grown using the molecular beam epitaxy to possess a high carrier mobility exceeding 3000 cm2 V-1 s-1 at 2 K, while intrinsically hosting a large magnetization value, 7 μB per formula unit. This is demonstrated by measuring the Shubnikov-de Haas (SdH) oscillations in the ferromagnetic state of EuTiO3 films with various carrier densities. Using first-principles calculations, it is shown that the observed SdH oscillations originate genuinely from Ti 3d-t2g states which are fully spin-polarized due to their energetical proximity to the in-gap Eu 4f bands. Such an exchange coupling is further shown to have a profound effect on the effective mass and fermiology of the Ti 3d-t2g electrons, manifested by a directional anisotropy in the SdH oscillations. These findings suggest that EuTiO3 film is an ideal magnetic semiconductor, offering a fertile field to explore quantum phenomena suitable for spintronic applications.

We study the low-energy surface electronic structure of the transition-metal dichalcogenide superconductor PdTe$_2$ by spin- and angle-resolved photoemission, scanning tunneling microscopy, and density-functional theory-based supercell calculations. Comparing PdTe$_2$ with its sister compound PtSe$_2$, we demonstrate how enhanced inter-layer hopping in the Te-based material drives a band inversion within the anti-bonding p-orbital manifold well above the Fermi level. We show how this mediates spin-polarised topological surface states which form rich multi-valley Fermi surfaces with complex spin textures. Scanning tunneling spectroscopy reveals type-II superconductivity at the surface, and moreover shows no evidence for an unconventional component of its superconducting order parameter, despite the presence of topological surface states., 6 pages, 3 figures

Tunable bandgaps, extraordinarily large exciton-binding energies, strong light-matter coupling and a locking of the electron spin with layer and valley pseudospins have established transition-metal dichalcogenides (TMDs) as a unique class of two-dimensional (2D) semiconductors with wide-ranging practical applications. Using angle-resolved photoemission (ARPES), we show here that doping electrons at the surface of the prototypical strong spin-orbit TMD WSe2, akin to applying a gate voltage in a transistor-type device, induces a counterintuitive lowering of the surface chemical potential concomitant with the formation of a multivalley 2D electron gas (2DEG). These measurements provide a direct spectroscopic signature of negative electronic compressibility (NEC), a result of electron-electron interactions, which we find persists to carrier densities approximately three orders of magnitude higher than in typical semiconductor 2DEGs that exhibit this effect. An accompanying tunable spin splitting of the valence bands further reveals a complex interplay between single-particle band-structure evolution and many-body interactions in electrostatically doped TMDs. Understanding and exploiting this will open up new opportunities for advanced electronic and quantum-logic devices.

A single crystal of bismuth diselenide, BiSe2, containing both monochalcogen (Se(2-)) and dichalcogen (Se2(2-)) ions, was prepared at a high pressure of 5.5 GPa. Its crystal structure, substitution chemistry, and physical properties were investigated. X-ray analysis showed that BiSe2 is in a monoclinic system (space group C2/m) with the following lattice parameters: a = 16.740(3) Å, b = 4.1410(11) Å, c = 12.027(3) Å, and β = 127.658(13)°. A crystal structure of BiSe2 can be viewed as a layered structure with stacks of neutral BiSe2 blocks along the c-axis, or alternatively as a quasi-one-dimensional structure with double chains of BiSe5 pyramids along the b-axis. Each Bi is coordinated with three Se(2-) ions and two Se2(2-) ions, and the bond valence analysis indicated that Bi was trivalent. BiSe2 and BiS2 form a solid solution in the whole range while retaining the same structure, and the partial substitution of Sb for Bi is also achieved at 10%. All the compounds show a semiconducting property and diamagnetism that can be attributed to the closed-shell ion core. In spite of the compositional analogy with Bi2Se3, BiSe2 is proven by the first-principles calculations not to be a topological insulator.

Structural, magnetic, and electrical characterizations reveal that SnP with an unusual valence state (nominally Sn^{3+}) undergoes a ferroelectriclike structural transition from a simple NaCl-type structure to a polar tetragonal structure at approximately 250 K at ambient pressure. First-principles calculations indicate that the experimentally observed tetragonal distortion enhances the charge transfer from Sn to P, thereby making the polar tetragonal phase energetically more stable than the nonpolar cubic phase. Hydrostatic pressure is found to promptly suppress the structural phase transition in SnP, leading to the emergence of bulk superconductivity in a phase-competitive manner. These findings suggest that control of ferroelectriclike instability in a metal can be a promising way for creating novel superconductors.

Ferroelectric polarization and metallic conduction are two seemingly irreconcilable properties that cannot normally coexist in a single system, as the latter tends to screen the former. Polar metals, however, defy this rule and have thus attracted considerable attention as a new class of ferroelectrics exhibiting novel properties. Here, we fabricate a new polar metal film based on the typical ferroelectric material BaTiO3by combining chemical doping and epitaxial strain induced by a substrate. The temperature dependences of the c-axis lattice constant and the second harmonic generation intensity of La-doped BaTiO3films indicate the existence of polar transitions. In addition, through La doping, films become metallic at the polar phase, and metallicity enhancement at the polar state occurs in low-La-doped films. This intriguing behaviour is effectively explained by our first-principles calculations. Our demonstration suggests that the carrier doping to ferroelectric material with epitaxial strain serves as a new way to explore polar metals.

Anomalous Hall effect, a manifestation of Hall effect occurring in systems without time-reversal symmetry, has been mostly observed in ferromagnetically ordered materials. However, its realization in high-mobility two-dimensional electron system remains elusive, as the incorporation of magnetic moments deteriorates the device performance compared to non-doped structure. Here we observe systematic emergence of anomalous Hall effect in various MgZnO/ZnO heterostructures that exhibit quantum Hall effect. At low temperatures, our nominally non-magnetic heterostructures display an anomalous Hall effect response similar to that of a clean ferromagnetic metal, while keeping a large anomalous Hall effect angle θAHE≈20°. Such a behaviour is consistent with Giovannini–Kondo model in which the anomalous Hall effect arises from the skew scattering of electrons by localized paramagnetic centres. Our study unveils a new aspect of many-body interactions in two-dimensional electron systems and shows how the anomalous Hall effect can emerge in a non-magnetic system., The realization of the anomalous Hall effect in high-mobility two dimensional electron systems has so far remained elusive. Here, the authors observe its emergence in MgZnO/ZnO heterostructures and attribute it to skew scattering of electrons by localized paramagnetic centres.

The relation between the polar structural instability and superconductivity in a Weyl semimetal candidate MoTe2 has been clarified by finely controlled physical and chemical pressure. The physical pressure as well as the chemical pressure, i.e., the Se substitution for Te, enhances the superconducting transition temperature Tc at around the critical pressure where the polar structure transition disappears. From the heat capacity and thermopower measurements, we ascribe the significant enhancement of Tc at the critical pressure to a subtle modification of the phonon dispersion or the semimetallic band structure upon the polar-to-nonpolar transition. On the other hand, the physical pressure, which strongly reduces the interlayer distance, is more effective on the suppression of the polar structural transition and the enhancement of Tc as compared with the chemical pressure, which emphasizes the importance of the interlayer coupling on the structural and superconducting instability in MoTe2., 5 pages, 4 figures

Transition-metal dichalcogenides (TMDs) are renowned for their rich and varied properties. They range from metals and superconductors to strongly spin-orbit-coupled semiconductors and charge-density-wave systems, with their single-layer variants one of the most prominent current examples of two-dimensional materials beyond graphene. Their varied ground states largely depend on the transition metal d-electron-derived electronic states, on which the vast majority of attention has been concentrated to date. Here, we focus on the chalcogen-derived states. From density-functional theory calculations together with spin- and angle- resolved photoemission, we find that these generically host type-II three-dimensional bulk Dirac fermions as well as ladders of topological surface states and surface resonances. We demonstrate how these naturally arise within a single p-orbital manifold as a general consequence of a trigonal crystal field, and as such can be expected across a large number of compounds. Already, we demonstrate their existence in six separate TMDs, opening routes to tune, and ultimately exploit, their topological physics., 10 pages, 4 figures

Designing thermoelectric materials with high figure of merit ZT = S(2)GT/Ktot requires fulfilling three often irreconcilable conditions, that is, the high electrical conductance G, small thermal conductance Ktot, and high Seebeck coefficient S. Nanostructuring is one of the promising ways to achieve this goal as it can substantially suppress lattice contribution to Ktot. However, it may also unfavorably influence the electronic transport in an uncontrollable way. Here, we theoretically demonstrate that this issue can be ideally solved by fabricating graphene nanoribbons with heavy adatoms and nanopores. The adatoms locally enhance spin-orbit coupling in graphene thereby converting it into a two-dimensional topological insulator with a band gap in the bulk and robust helical edge states, which carry electrical current and generate a highly optimized power factor S(2)G per helical conducting channel due to narrow boxcar-function-shaped electronic transmission (surpassing even the Mahan-Sofo limit obtained for delta-function-shaped electronic transmission). Concurrently, the array of nanopores impedes the lattice thermal conduction through the bulk. Using quantum transport simulations coupled with first-principles electronic and phononic band structure calculations, the thermoelectric figure of merit is found to reach its maximum ZT ≃ 3 at low temperatures T ≃ 40 K. This paves a way to design high-ZT materials by exploiting the nontrivial topology of electronic states through nanostructuring.

The original version of this article contained an error in Fig. 3. The calculated patterns of quasiparticle interference in the figure were incorrect due to the wrong Wannier transformation in the calculation. This correction does not affect the discussion or the conclusion of the article.

The electron mobility is one of the key parameters that characterize the charge-carrier transport properties of materials, as exemplified by the quantum Hall effect as well as high-efficiency thermoelectric and solar energy conversions. For thermoelectric applications, introduction of chemical disorder is an important strategy for reducing the phonon-mediated thermal conduction, but is usually accompanied by mobility degradation. Here, we show a multilayered semimetal β-CuAgSe overcoming such a trade-off between disorder and mobility. The polycrystalline ingot shows a giant positive magnetoresistance and Shubnikov de Haas oscillations, indicative of a high-mobility small electron pocket derived from the Ag s-electron band. Ni doping, which introduces chemical and lattice disorder, further enhances the electron mobility up to 90,000 cm(2) V(-1) s(-1) at 10 K, leading not only to a larger magnetoresistance but also a better thermoelectric figure of merit. This Ag-based layered semimetal with a glassy lattice is a new type of promising thermoelectric material suitable for chemical engineering.

Ferroelectrics with spontaneous electric polarization play an essential role in today's device engineering, such as capacitors and memories. Their physical properties are further enriched by suppressing the long-range polar order, as is exemplified by quantum paraelectrics with giant piezoelectric and dielectric responses at low temperatures. Likewise in metals, a polar lattice distortion has been theoretically predicted to give rise to various unusual physical properties. So far, however, a "ferroelectric"-like transition in metals has seldom been controlled and hence its possible impacts on transport phenomena remain unexplored. Here we report the discovery of anomalous enhancement of thermopower near the critical region between the polar and nonpolar metallic phases in 1T'-Mo$_{1-x}$Nb$_{x}$Te$_2$ with a chemically tunable polar transition. It is unveiled from the first-principles calculations and magnetotransport measurements that charge transport with strongly energy-dependent scattering rate critically evolves towards the boundary to the nonpolar phase, resulting in large cryogenic thermopower. Such a significant influence of the structural instability on transport phenomena might arise from the fluctuating or heterogeneous polar metallic states, which would pave a novel route to improving thermoelectric efficiency., Comment: 26 pages, 4 figures

Bithmuth tellurohalides BiTeX (X = Cl, Br and I) are model examples of bulk Rashba semiconductors, exhibiting a giant Rashba-type spin splitting among their both valence and conduction bands. Extensive spectroscopic and transport experiments combined with the state-of-the-art first-principles calculations have revealed many unique quantum phenomena emerging from the bulk Rashba effect in these systems. The novel features such as the exotic inter- and intra-band optical transitions, enhanced magneto-optical response, divergent orbital dia-/para-magnetic susceptibility and helical spin textures with a nontrivial Berry's phase in the momentum space are among the salient discoveries, all arising from this effect. Also, it is theoretically proposed and indications have been experimentally reported that bulk Rashba semiconductors such as BiTeI have the capability of becoming a topological insulator under the application of a hydrostatic pressure. Here, we overview these studies and show that BiTeX are an ideal platform to explore the next aspects of quantum matter, which could ultimately be utilized to create spintronic devices with novel functionalities.

Unusual enhancement of cryogenic thermopower manifests itself around the critical point of polar order in a metal., Ferroelectrics with spontaneous electric polarization play an essential role in today’s device engineering, such as capacitors and memories. Their physical properties are further enriched by suppressing the long-range polar order, as exemplified by quantum paraelectrics with giant piezoelectric and dielectric responses at low temperatures. Likewise in metals, a polar lattice distortion has been theoretically predicted to give rise to various unusual physical properties. However, to date, a “ferroelectric”-like transition in metals has seldom been controlled, and hence, its possible impacts on transport phenomena remain unexplored. We report the discovery of anomalous enhancement of thermopower near the critical region between the polar and nonpolar metallic phases in 1T′-Mo1−xNbxTe2 with a chemically tunable polar transition. It is unveiled from the first-principles calculations and magnetotransport measurements that charge transport with a strongly energy-dependent scattering rate critically evolves toward the boundary to the nonpolar phase, resulting in large cryogenic thermopower. Such a significant influence of the structural instability on transport phenomena might arise from the fluctuating or heterogeneous polar metallic states, which would pave a novel route to improving thermoelectric efficiency.

There has been increasing interest in phenomena emerging from relativistic electrons in a solid, which have a potential impact on spintronics and magnetoelectrics. One example is the Rashba effect, which lifts the electron-spin degeneracy as a consequence of spin-orbit interaction under broken inversion symmetry. A high-energy-scale Rashba spin splitting is highly desirable for enhancing the coupling between electron spins and electricity relevant for spintronic functions. Here we describe the finding of a huge spin-orbit interaction effect in a polar semiconductor composed of heavy elements, BiTeI, where the bulk carriers are ruled by large Rashba-like spin splitting. The band splitting and its spin polarization obtained by spin- and angle-resolved photoemission spectroscopy are well in accord with relativistic first-principles calculations, confirming that the spin splitting is indeed derived from bulk atomic configurations. Together with the feasibility of carrier-doping control, the giant-Rashba semiconductor BiTeI possesses excellent potential for application to various spin-dependent electronic functions.

Recent scanning tunneling microscopy (STM) experiments display images with star and ellipsoidal like features resulting from unique geometrical arrangements of a few adsorbed hydrogen atoms on graphite. Based on first-principles STM simulations, we have found that the model with three hydrogen atoms, in which the hydrogen atoms are symmetrically placed on the graphene sheet in an equilateral triangle, encompassing a complete hexagon ring of carbon atoms, reproduces the experimentally observed starlike STM patterns. Additionally, we confirm that an ortho-hydrogen pair is the configuration corresponding to the ellipsoidal images. These calculations reveal that when the hydrogen pairs are in the same orientation, they are energetically more stable.