It is commonly believed that organic molecules are physisorbed on the ideal non-polar surfaces of wide band gap insulators with limited variation of the electronic properties of the adsorbate molecule. On the basis of first principles calculations within density functional theory (DFT) and $GW$ approximation, we show that this is not generally true. We find that the molecular frontier orbitals undergo significant changes when a hydroxy acid (here we chose gluconic acid) is adsorbed on MgSO$_4$$\cdot$H$_2$O(100) surface due to the complex interaction between the molecule and the insulating surface. The predicted trend of the adsorption effect on the energy gap obtained by DFT is reversed when the surface polarization effect is taken into account via the many-body corrections.
Based on DFT+U and Berry curvature calculations, we study the electronic structures and topological properties of 3d transition metal (TM) atom (from Ti to Co) adsorbed germanene (TM-germanene). We find that valley-polarized anomalous hall effect (VAHE) can be realized in germanene by adsorbing Cr, Mn, or Co atom on its surface. A finite valley hall voltage can be easily detected in its nanoribbon, which is important for valleytronics devices. Moreover, different valley-polarized current and even reversible valley Hall voltage can be archived by shifting the Fermi energy of the systems. Such v…
Using first-principles calculation methods, we study the possibility of realizing quantum anomalous Hall effect in graphene from stable 3\textit{d}-atomic adsorption via charge-compensated \textit{n}-\textit{p} codoping scheme. As concrete examples, we show that long-range ferromagnetism can be established by codoping 3\textit{d} transition metal and boron atoms, but only the Ni codopants can open up a global bulk gap to harbour the quantum anomalous Hall effect. Our estimated ferromagnetic Curie transition temperature can reach over 10 Kelvin for various codoping concentrations.
We report a proximity-driven large anomalous Hall effect in all-telluride heterostructures consisting of ferromagnetic insulator Cr2Ge2Te6 and topological insulator (Bi,Sb)2Te3. Despite small magnetization in the (Bi,Sb)2Te3 layer, the anomalous Hall conductivity reaches a large value of 0.2e2/h in accord with a ferromagnetic response of the Cr2Ge2Te6. The results show that the exchange coupling between the surface state of the topological insulator and the proximitized Cr2Ge2Te6 layer is effective and strong enough to open the sizable exchange gap in the surface state.
The chirality associated with broken time reversal symmetry in magnetically doped topological insulators has important implications to the quantum transport phenomena. Here we report the anomalous Hall effect studies in Mn- and Cr-doped Bi$_2$Te$_3$ topological insulators with varied thickness and doping content. By tracing the chirality of the Hall loops, we find that the Mn-type anomalous Hall effect with clockwise chirality is strengthened by the reduction of film thickness, which is opposite to that of the Cr-type anomalous Hall effect with counterclockwise chirality. We provide a phenomen…
The adsorption of hydrogen on the polar Zn-ended ZnO(0001) surface has been investigated by density functional {\it ab-initio} calculations. An on top H(1x1) ordered overlayer with genuine H-Zn chemical bonds is shown to be energetically favorable. The H covered surface is metallic and spin-polarized, with a noticeable magnetic moment at the surface region. Lower hydrogen coverages lead to strengthening of the H-Zn bonds, corrugation of the surface layer and to an insulating surface. Our results explain experimental observations of hydrogen adsorption on this surface, and not only predict a me…
The results of a comprehensive study on the YBa_2Cu_3O_{6.53} oxide subjected to "mild" hydration (exposure at small values of pH2O) by a special technique have been reported. The material modified in this way acquires an interesting property; namely, in natural conditions it intensively absorbs large quantities of components (H2O and CO2) comprising the gas atmosphere. Arguments have been adduced that at least the water enters the crystal lattice of the yttrium-barium cuprate. This lattice is in the two-phase (tetragonal and orthorhombic) state: testing of the magnetic properties of the oxide…
The quantum anomalous Hall (QAH) state is a two-dimensional bulk insulator with a non-zero Chern number in absence of external magnetic fields. Protected gapless chiral edge states enable dissipationless current transport in electronic devices. Doping topological insulators with random magnetic impurities could realize the QAH state, but magnetic order is difficult to establish experimentally in the bulk insulating limit. Here we predict that the single quintuple layer of GdBiTe3 film could be a stoichiometric QAH insulator based on ab-initio calculations, which explicitly demonstrate ferromag…
Exposing the (111) surface of the topological insulator Bi2Se3 to carbon monoxide results in strong shifts of the features observed in angle-resolved photoemission. The behavior is very similar to an often reported `aging' effect of the surface and it is concluded that this aging is most likely due to the adsorption of rest gas molecules. The spectral changes are also similar to those recently reported in connection with the adsorption of the magnetic adatom Fe. All spectral changes can be explained by a simultaneous confinement of the conduction band and valence band states. This is only poss…
We propose that a quantum anomalous Hall insulator (QAHI) can be realized in a nanopatterned two-dimensional electron gas (2DEG) with a small in-plane magnetic field and a high carrier density. The Berry curvatures originating from the in-plane magnetic field and Rashba and Dresselhaus spin-orbit coupling, in combination with a nanoscale honeycomb lattice potential modulation, lead to topologically nontrivial insulating states in the 2DEG without Landau levels. In the bulk insulating gaps, the anomalous Hall conductivity is quantized $-e^{2}/h$, corresponding to a finite Chern number -1. There…
Improving the thermoelectric figure of merit zT is one of the greatest challenges in material science. Recent discovery of topological insulators (TIs) offers new promise in this prospect. In this work, we demonstrate theoretically that zT is strongly size dependent in TI, and the size parameter can be tuned to enhance zT to be significantly greater than 1. Furthermore, we show that the life time of the edge states in TI is strongly energy dependent, leading to large and anomalous Seebeck effects with an opposite sign to the Hall effect. These striking properties make TIs the promising materia…
Combining magnetism and nontrivial band topology gives rise to quantum anomalous Hall (QAH) insulators and exotic quantum phases such as the QAH effect where current flows without dissipation along quantized edge states. Inducing magnetic order in topological insulators via proximity to a magnetic material offers a promising pathway towards achieving QAH effect at high temperature for lossless transport applications. One promising architecture involves a sandwich structure comprising two single layers of MnBi2Te4 (a 2D ferromagnetic insulator) with ultra-thin Bi2Te3 in the middle, and is predi…
The topological surface states of magnetic topological systems, such as Weyl semimetals and axion insulators, are associated with unconventional transport properties such as nonzero or half-quantized surface anomalous Hall effect. Here we study the surface anomalous Hall effect and its spectral signatures in different magnetic topological phases using both model Hamiltonian and first-principles calculations. We demonstrate that by tailoring the magnetization and interlayer electron hopping, a rich three-dimensional topological phase diagram can be established, including three types of topologi…
We do a search for topological insulators which are associated with ferromagnetic ordering and show anomalous quantum Hall effect, among transition metal oxide superlattices taking the parent compounds as LaAlO3 and SrTiO3. Among the various superlattices which are studied here, (LaAlO3)10/(LaOsO3)2 exhibits a ferromagnetic ground state with a topologically non-trivial energy gap when a spin-orbit interaction is turned on. The study of transverse conductivity shows that the system has quantized Hall conductivity inside the topological energy gap without applying any external magnetic field. Th…
Quantum anomalous Hall effect (QAHE) has been experimentally observed in magnetically doped topological insulators. However, ultra-low temperature (usually below 300 mK), which is mainly attributed to inhomogeneous magnetic doping, becomes a daunting challenge for potential applications. Here, a \textit{nonmagnetic}-doping strategy is proposed to produce ferromagnetism and realize QAHE in topological insulators. We numerically demonstrated that magnetic moments can be induced by nitrogen or carbon substitution in Bi$_2$Se$_3$, Bi$_2$Te$_3$, and Sb$_2$Te$_3$, but only nitrogen-doped Sb$_2$Te$_3…
A universal mechanism to generate chiral hinge states in the ferromagnetic axion insulator phase is proposed, which leads to an exotic transport phenomena, the quantum anomalous Hall effect (QAHE) on some particular surfaces determined by both the crystalline symmetry and the magnetization direction. A realistic material system Sm doped $\text{Bi}_2\text{Se}_3$ is then proposed to realize such exotic hinge states by combing the first principle calculations and the Green's function techniques. A physically accessible way to manipulate the surface QAHE is also proposed, which makes it very diffe…
As one of paradigmatic phenomena in condensed matter physics, the quantum anomalous Hall effect (QAHE) in stoichiometric Chern insulators has drawn great interest for years. By using model Hamiltonian analysis and first-principle calculations, we establish a topological phase diagram and map on it with different two-dimensional configurations, which is taken from the recently-grown magnetic topological insulators MnBi4Te7 and MnBi6Te10 with superlattice-like stacking patterns. These configurations manifest various topological phases, including quantum spin Hall effect with and without time-rev…
The anomalous Hall effect (AHE) is studied on the surface of a 3D magnetic topological insulator. By applying a modified semi-classical framework, all three contributions to the AHE, the intrinsic Berry phase curvature effect, the side-jump effect and the skew scattering effects are systematically treated, and analytical expressions for the conductivities are obtained in terms of the Fermi level, the spatial orientation of the surface magnetization and the concentration of magnetic and non-magnetic impurities. We demonstrate that the AHE can change sign by altering the orientation of the surfa…
Instability of quantum anomalous Hall (QAH) effect has been studied as function of electric current and temperature in ferromagnetic topological insulator thin films. We find that a characteristic current for the breakdown of the QAH effect is roughly proportional to the Hall-bar width, indicating that Hall electric field is relevant to the breakdown. We also find that electron transport is dominated by variable range hopping (VRH) at low temperatures. Combining the current and temperature dependences of the conductivity in the VRH regime, the localization length of the QAH state is evaluated …
Valley-based electronics, known as valleytronics, is one of the keys to break through to a new stage of electronics. The valley degree of freedom is ubiquitous in the honeycomb lattice system. The honeycomb lattice structure of silicon called silicene is an fascinating playground of valleytronics. We investigate topological phases of silicene by introducing different exchange fields on the $A$ and $B$ sites. There emerges a rich variety of topologically protected states each of which has a characteristic spin-valley structure. The single Dirac-cone semimetal is such a state that one gap is clo…
The Hall effect, the anomalous Hall effect and the spin Hall effect are fundamental transport processes in solids arising from the Lorentz force and the spin-orbit coupling respectively. The quantum versions of the Hall effect and the spin Hall effect have been discovered in recent years. However, the quantized anomalous Hall (QAH) effect has not yet been realized experimentally. In a QAH insulator, spontaneous magnetic moments and spin-orbit coupling combine to give rise to a topologically non-trivial electronic structure, leading to the quantized Hall effect without any external magnetic fie…
Breaking the time-reversal symmetry of a topological insulator (TI) by ferromagnetism can induce exotic magnetoelectric phenomena such as quantized anomalous Hall (QAH) effect. Experimental observation of QAH effect in a magnetically doped TI requires ferromagnetism not relying on the charge carriers. We have realized the ferromagnetism independent of both polarity and density of carriers in Cr-doped BixSb2-xTe3 thin films grown by molecular beam epitaxy. Meanwhile, the anomalous Hall effect is found significantly enhanced with decreasing carrier density, with the anomalous Hall angle reaching…
In various topological phases, nontrivial states appear at the boundaries of the system. In this paper, we investigate anomalous dielectric response caused by such states caused by the pi Zak phase. First, by using the one-dimensional Su-Schrieffer-Heeger model, we show that, when the system is insulating and the Zak phase is pi, the polarization suddenly rises to a large value close to e/2, by application of an external electric field. The pi Zak phase indicates existence of half-filled edge states, and we attribute this phenomenon to charge transfer between the edge states at the two ends of…
After decades of searching for the dissipationless transport in the absence of any external magnetic field, quantum anomalous Hall effect (QAHE) was recently achieved in magnetic topological insulator (TI) films. However, the universal phase diagram of QAHE and its relation with quantum Hall effect (QHE) remain to be investigated. Here, we report the experimental observation of the giant longitudinal resistance peak and zero Hall conductance plateau at the coercive field in the 6 quintuple-layer (Cr0.12Bi0.26Sb0.62)2Te3 film, and demonstrate the metal-to-insulator switching between two opposit…
The quantum anomalous Hall (QAH) state is a two-dimensional topological insulating state that has quantized Hall resistance of h/Ce2 and vanishing longitudinal resistance under zero magnetic field, where C is called the Chern number. The QAH effect has been realized in magnetic topological insulators (TIs) and magic-angle twisted bilayer graphene. Despite considerable experimental efforts, the zero magnetic field QAH effect has so far been realized only for C = 1. Here we used molecular beam epitaxy to fabricate magnetic TI multilayers and realized the QAH effect with tunable Chern number C up…
We study the nonequilibrium energy transport across a topological insulator/superconductor junction, by deriving an interfacial heat current formula through scattering wave approach. Several anomalous thermal properties are uncovered, such as thermal energy's Klein tunneling, asymmetric Kapitza resistance and negative differential thermal resistance. We expect these findings could have potential applications for the energy control in various hybridized mesoscopic systems.
The adsorption of functional molecules on insulator surfaces is of great importance to molecular electronics. We present a systematical investigation of geometric and electronic properties of PTCDA and C60 on KBr(001) using DFT and non-contact atomic force microscopy. It was found that electrostatics is the primary interaction mechanism for PTCDA and C60 adsorbed on KBr. It was thus concluded that alkali-halides is a competitive candidate to be adopted to support low polarizability molecules, such as PTCDA, in future electronics.
Quantum anomalous Hall effect, with a trademark of dissipationless chiral edge states for electronics/spintronics transport applications, can be realized in materials with large spin-orbit coupling and strong intrinsic magnetization. After Haldane seminal proposal, several models have been presented to control/enhance the spin-orbit coupling and intrinsic magnetic exchange interaction. After brief introduction of Haldane model for spineless fermions, following three fundamental quantum anomalous Hall models are discussed in this perspective review: (i) low-energy effective four band model for …
Resonance anomalous surface x-ray scattering (RASXS) technique was applied to electrochemical interface studies. It was used to determine the chemical states of electrochemically formed anodic oxide monolayers on platinum surface. It is shown that RASXS exhibits strong polarization dependence when the surface is significantly modified. The polarization dependence is demonstrated for three examples; anodic oxide formation, sulfate adsorption, and CO adsorption on platinum surfaces. s- and p- polarization RASXS data were simulated with the latest version of ab initio multiple scattering calculat…
A novel phenomenon of anomalous contrast in scanning electron microscope when the instrument is used to observe an insulator specimen with a wolfram probe, we called double imaging, is reported in this article. We give a detail analysis of this phenomenon in its occurrence, and discuss the influence of the added probe to internal electric field which lead to the occurrence of double imaging.
In a magnetic topological insulator, nontrivial band topology conspires with magnetic order to produce exotic states of matter that are best exemplified by quantum anomalous Hall (QAH) insulators and axion insulators. Up till now, such magnetic topological insulators are obtained by doping topological insulators with magnetic atoms. The random magnetic dopants, however, inevitably introduce disorders that hinder further exploration of quantum effects in the material. Here, we resolve this dilemma by probing quantum transport in MnBi$_2$Te$_4$ thin flake - a topological insulator with intrinsic…
In the quantum anomalous Hall effect, chiral edge modes are expected to conduct spin polarized current without dissipation and thus hold great promise for future electronics and spintronics with low energy consumption. However, spin polarization of chiral edge modes has never been established in experiments. In this work, we theoretically study spin polarization of chiral edge modes in the quantum anomalous Hall effect, based on both the effective model and more realistic tight-binding model constructed from the first principles calculations. We find that spin polarization can be manipulated b…
Electronic states with non-trivial topology host a number of novel phenomena with potential for revolutionizing information technology. The quantum anomalous Hall effect provides spin-polarized dissipation-free transport of electrons, while the quantum spin Hall effect in combination with superconductivity has been proposed as the basis for realizing decoherence-free quantum computing. We introduce a new strategy for realizing these effects, namely by hole and electron doping kagome lattice Mott insulators through, for instance, chemical substitution. As an example, we apply this new approach …
We reveal the crucial effect of strong spin-charge coupling on high-harmonic generation (HHG) in Mott insulators. In a system with antiferromagnetic correlations, the HHG signal is drastically enhanced with decreasing temperature, even though the gap increases and the production of charge carriers is suppressed. This anomalous behavior, which has also been observed in recent HHG experiments on Ca$_2$RuO$_4$, originates from a cooperative effect between the spin-charge coupling and the thermal ensemble, and the strongly temperature-dependent coherence between charge carriers. We argue that the …
The search for topologically non-trivial states of matter has become an important goal for condensed matter physics. Here, we give a theoretical introduction to the quantum anomalous Hall (QAH) effect based on magnetic topological insulators in two-dimension (2D) and three-dimension (3D). In 2D topological insulators, magnetic order breaks the symmetry between the counter-propagating helical edge states, and as a result, the quantum spin Hall effect can evolve into the QAH effect. In 3D, magnetic order opens up a gap for the topological surface states, and chiral edge state has been predicted …
The experimental observation of quantum anomalous Hall effect (QAHE) in magnetic topological insulators has stimulated enormous interest in condensed-matter physics and materials science. For the purpose of realizing high-temperature QAHE, several material candidates have been proposed, among which the interface states in the CdO/ferromagnetic insulator heterostructures are particularly interesting and favorable for technological applications. Here, we report the experimental observation of the interfacial ferromagnetism and anomalous Hall effect in the Fe3O4/CdO/Fe3O4 heterostructures grown v…
Electronic and topological properties of MoS2 monolayers endowed with 3d transition metal (TM) adatoms (V-Fe) are explored by using ab initio methods and k.p models. Without the consideration of the Hubbard U interaction, the V, Cr, and Fe adatoms tend to locate on the top of the Mo atoms, while the most stable site for the Mn atom is at the hollow position of the Mo-S hexagon. After the Hubbard U is applied, the most stable sites of all the systems become the top of the Mo atoms. Chern insulators without band inversion are achieved in these systems. The V and Fe adsorption systems are the bes…
A sizable transverse thermoelectric coefficient N , large to the extent that it potentially serves applications, is predicted to arise, by means of first-principles calculations, in a Skyrmion crystal assumed on EuO monolayer where carrier electrons are introduced upon a quantum anomalous Hall insulating phase of Chern number C = 2. This encourages future experiments to pursue such an effect.
We search for dynamical magnetoelectric phenomena in three-dimensional correlated systems with spin-orbit coupling. We focus on the antiferromagnetic insulator phases where the dynamical axion field is realized by the fluctuation of the antiferromagnetic order parameter. It is shown that the dynamical chiral magnetic effect, an alternating current generation by magnetic fields, emerges due to the time dependences of the order parameter such as antiferromagnetic resonance. It is also shown that the anomalous Hall effect arises due to the spatial variations of the order parameter such as antifer…
Finding guiding principles to optimize properties of quantum anomalous Hall (QAH) insulators is of pivotal importance to fundamental science and applications. Here, we build a first-principles QAH material database of chirality and band gap, explore microscopic mechanisms determining the QAH material properties, and obtain a general physical picture that can comprehensively understand the QAH data. Our results reveal that the usually neglected Coulomb exchange is unexpectedly strong in a large class of QAH materials, which is the key to resolve experimental puzzles. Moreover, we identify simpl…
Integration of transition metal dichalcogenides (TMDs) on ferromagnetic materials (FM) may yield fascinating physics and promise for electronics and spintronic applications. In this work, high-temperature anomalous Hall effect (AHE) in the TMD ZrTe2 thin film using heterostructure approach by depositing it on ferrimagnetic insulator YIG (Y3Fe5O12, yttrium iron garnet) is demonstrated. In this heterostructure, significant anomalous Hall effect can be observed at temperatures up to at least 400 K, which is a record high temperature for the observation of AHE in TMDs, and the large RAHE is more t…
Intrinsic magnetic topological insulators offer low disorder and large magnetic bandgaps for robust magnetic topological phases operating at higher temperatures. By controlling the layer thickness, emergent phenomena such as the Quantum Anomalous Hall (QAH) effect and axion insulator phases have been realised. These observations occur at temperatures significantly lower than the Neel temperature of bulk MnBi2Te4, and measurement of the magnetic energy gap at the Dirac point in ultra-thin MnBi2Te4 has yet to be achieved. Critical to achieving the promise of this system is a direct measurement o…
Universally optimizable strategy for magnetic gaps towards high-temperature quantum anomalous Hall states via magnetic-insulator/topological-insulator building-blocks
We show that Floquet chiral topological superconductivity arises naturally in Josephson junctions made of magnetic topological insulator-superconductor sandwich structures. The Josephson phase modulation associated with an applied bias voltage across the junction drives the system into the anomalous Floquet chiral topological superconductor hosting chiral Majorana edge modes in the quasienergy spectrum, with the bulk Floquet bands carrying zero Chern numbers. The bias voltage acts as a tuning parameter enabling novel dynamical topological quantum phase transitions driving the system into a myr…
The design of better heterogeneous catalysts for applications such as fuel cells and electrolyzers requires a mechanistic understanding of electrocatalytic reactions and the dependence of their activity on operating conditions such as pH. A satisfactory explanation for the unexpected pH dependence of electrochemical properties of platinum surfaces has so far remained elusive, with previous explanations resorting to complex co-adsorption of multiple species and resulting in limited predictive power. This knowledge gap suggests that the fundamental properties of these catalysts are not yet under…
The discovery of quadrupole topology opens a new horizon in the study of topological phenomena. However, the existing experimental realizations of quadrupole topological insulators in symmorphic lattices with $π$-fluxes often break the protective mirror symmetry. Here, we present a theory for anomalous quadrupole topological insulators in nonsymmorphic crystals without flux, using 2D sonic crystals with $p4gm$ and $p2gg$ symmetry groups as concrete examples. We reveal that the anomalous quadrupole topology is protected by two orthogonal glide symmetries in square or rectangular lattices. The d…
$\mathrm{MnBi_2Te_4}$ has recently been established as an intrinsic antiferromagnetic (AFM) topological insulator and predicted to be an ideal platform to realize quantum anomalous Hall (QAH) insulator and axion insulator states. We performed comprehensive studies on the structure, nontrivial surface state and magnetotransport properties of this material. Our results reveal an intrinsic anomalous Hall effect arising from a non-collinear spin structure for the magnetic field parallel to the $c$-axis. We also observed remarkable negative magnetoresistance under arbitrary field orientation below …
Heterostructures between topological insulators (TI) and magnetic insulators represent a pathway to realize the quantum anomalous Hall effect (QAHE). Using density functional theory based systematic screening and investigation of thermodynamic, magnetic and topological properties of heterostructures, we demonstrate that forming a type-I heterostructure between a wide gap antiferromagnetic insulator Cr$_2$O$_3$ and a TI-film, such as Sb$_2$Te$_3$, can lead to pinning of the Fermi-level at the center of the gap, even when magnetically doped. Cr-doping in the heterostructure increases the gap to …
We investigate LiVS2 and LiVSe2 with a triangular lattice as itinerant analogues of LiVO2, known for the formation of valence bond solid (VBS) state out of S = 1 frustrated magnet. LiVS2, which is located at the border between a metal and a correlated insulator, shows a first ordered transition from a paramagnetic metal to a VBS insulator at Tc ~ 305 K upon cooling. The presence of VBS state in the close vicinity of insulator-metal transition may suggest the importance of itinerancy in the formation of VBS state. We argue that the high temperature metallic phase of LiVS2 has a pseudo-gap, like…
The interplay of strong disorder and superconductivity is a topic of long-term interest in condensed matter physics. Here we explore the nonlinear THz response of superconducting NbN films close to the 3D metal-insulator transition. For the least disordered samples, the magnitude of the nonlinear $χ^{(3)}$ response follows the temperature dependence of the superfluid density as expected. In contrast, for high disorder samples near the metal-insulator transition the $χ^{(3)}$ nonlinearity persists to temperatures as high as even 4 times the $T_c$ of the cleanest sample. We discuss the possible …
