We propose two mechanisms to realize the second order topological insulator (SOTI) state in spinless hexagonal lattices, viz., chemical modification and anti-Kekulé/Kekulé distortion of hexagonal lattice. Correspondingly, we construct two models and demonstrate the nontrivial band topology of the SOTI state characterized by the second Stiefel-Whitney class $w_2$ in the presence of inversion symmetry ($\textit{P}$) and time-reversal symmetry ($\textit{T}$). Based on the two mechanisms and using first-principles calculations and symmetry analysis, we predict three categories of real light element material candidates, i.e., hydrogenated and halogenated 2D hexagonal group IV materials XY (X=C, Si, Ge, Sn, Y=H, F, Cl), 2D hexagonal group V materials (blue phosphorene, blue arsenene, and black phosphorene, black arsenene), and the recent experimentally synthesized anti-Kekulé/Kekulé order graphenes and the counterparts of silicene/germanene/stanene. We explicitly demonstrate the nontrivial topological invariants and existence of the protected corner states with fractional charge for these candidates with giant bulk band gap (up to 3.5 eV), which could facilitate the experimental verification by STM. Our approaches and proposed abundant real material candidates will greatly enrich 2D SOTIs and promote their intriguing physics research.
We propose second-order topological insulators (SOTIs) whose lattice structure has the hexagonal symmetry $C_{6}$ in three and two dimensions. We start with a three-dimensional weak topological insulator constructed on the stacked triangular lattice, which has only side topological surface states. We then introduce an additional mass term which gaps out the side surface states but preserves the hinge states. The resultant system is a three-dimensional SOTI. The bulk topological quantum number is shown to be the $\mathbb{Z}_{3}$ index protected by the inversion time-reversal symmetry $IT$ and t…
Dirac semimetal (DSM) hosts four-fold degenerate isolated band-crossing points with linear dispersion, around which the quasiparticles resemble the relativistic Dirac Fermions. It can be described by a 4 * 4 massless Dirac Hamiltonian which can be decomposed into a pair of Weyl points or gaped into an insulator. Thus, crystal symmetry is critical to guarantee the stable existence. On the contrary, by breaking crystal symmetry, a DSM may transform into a Weyl semimetal (WSM) or a topological insulator (TI). Here, by taking hexagonal LiAuSe as an example, we find that it is a starfruit shaped mu…
We investigate the influence of the hexagonal warping on the transport properties of the topological insulators. We study the charge conductivity within Kubo formalism in the first Born approximation using low energy expansion of the Hamiltonian near the Dirac point. The effects of disorder, magnetic field and chemical potential value are analyzed in details. We found that the presence of the hexagonal warping effects significantly the conductivity of the topological insulator. In particular, it gives rise to the growth of the longitudinal conductivity with the increase of the disorder and ani…
We explore the scattering of Dirac electrons in a double-gated topological insulator in the presence of magnetic proximity effects and warped surface states. It is found that a magnetic field can shift the Dirac cone in momentum space and deform the constant-energy contour, or opens up a band gap at the Dirac point, depending on the magnetization orientation. The double gate voltage induces quantum wells and/or quantum barriers on the surface of topological insulators, generating surface resonant tunnelling states. It is found that the hexagonal warping effect can increase the electronic trans…
We investigate the charge conductivity and current-induced spin polarization on the surface state of a three-dimensional topological insulator by including the hexagonal warping effect of Fermi surface both in classical and quantum diffusion regimes. We present general expressions of conductivity and spin polarization, which are reduced to simple forms for usual scattering potential. Due to the hexagonal warping, the conductivity and spin polarization show an additional quadratic carrier density dependence both for Boltzmann contribution and quantum correction. In the presence of warping term,…
We investigate tunneling in metal-insulator-metal junctions employing few atomic layers of hexagonal boron nitride (hBN) as the insulating barrier. While the low-bias tunnel resistance increases nearly exponentially with barrier thickness, subtle features are seen in the current-voltage curves, indicating marked influence of the intrinsic defects present in the hBN insulator on the tunneling transport. In particular, single electron charging events are observed, which are more evident in thicker-barrier devices where direct tunneling is substantially low. Furthermore, we find that annealing th…
We propose theoretically a new effect, i.e. nonlinear planar Nernst effect (NPNE), in nonmagnetic topological insulator (TI) Bi2Te3 in the presence of an in-plane magnetic field. We find that the Nernst current scales quadratically with temperature gradient but linearly with magnetic field and exhibits a cosine dependence of the orientation of the magnetic field with respect to the direction of the temperature gradient. The NPNE has a quantum origin arising from the conversion of a nonlinear transverse spin current to a charge current due to a joint result of hexagonal warping effect, spin-mom…
We explore a combined effect of hexagonal warping and of finite effective mass on both the tunneling density of electronic states (TDOS) and structure of Landau levels (LLs) of 3D topological insulators. We find the increasing warping to transform the square-root van Hove singularity into a logarithmic one. For moderate warping an additional logarithmic singularity and a jump in the TDOS appear. This phenomenon is experimentally verified by direct measurements of the local TDOS in Bi$_2$Te$_3$. By combining the perturbation theory and the WKB approximation we calculate the LLs in the presence …
We study superconducting properties of the bulk states of a doped topological insulator. We obtain that the hexagonal warping stabilizes the nematic spin-triplet superconducting phase with $E_u$ pairing and the direction of the nematic order parameter which opens the full gap is the ground state. This order parameter exhibits non-BCS behavior. The ratio of the order parameter to the critical temperature of $Δ(0)/T_c$ differs from the BCS ratio. It depends on the chemical potential and the value of the hexagonal warping. We discuss the relevance of the obtained results for the explanation of th…
In this paper we discuss the role of material parameters and external field effects on a thin film topological insulator(TI) in the context of quantum phase transition(QPT). First, we consider an in-plane tilted magnetic field and determine the band structure of the surface states as a function of the tilt angle. We show that the presence of either a hybridization term or hexagonal warping or a combination of both leads to a semi-metal to insulator phase transition which is facilitated by their ${\cal PT}$ symmetry breaking character. We then note that while the introduction of an electric fie…
Ultra-thin 3D topological insulators provide a stage to study the surface physics of such materials by minimizing the bulk contribution. Further, the experimentally verified snowflake like structure of the Fermi surface leads to a hexagonal warping term, and this discourse examines it as a perturbation in the presence of a magnetic field. We find that there are corrections to both energy dispersion and eigenstates which in turn alter the density of states in the presence of a magnetic field. Both the quantum capacitance and the Hall coefficient are evaluated analytically and it is shown here t…
Silicene is a monolayer of silicon atoms forming a two-dimensional honeycomb lattice. We investigate the topological properties of a silicene superstructure generated by an external periodic potential. The superstructure is a quantum spin-Hall (QSH) insulator if it is topologically connected to silicene. It is remarkable that two inequivalent K and K' points in the silicene Brillouin zone are identified in certain superstructures. In such a case two Dirac cones coexist at the same Dirac point in the momentum space and they are hexagonally warped by the Coulomb interaction. We carry out a numer…
We show that unconventional boundary phenomena occur in the $3Q$ charge bond orders on the hexagonal lattices. At the Van Hove singularity with three nesting momenta, $3Q$ orders can trigger a $\text{C}_6$-symmetric insulator under bond modulations. On the kagome lattice, in-gap corner states appear in the energy spectrum and carry fractional corner charge $-2e/3$. Such corner phenomena originate from the corner filling anomaly and indicate a higher-order topological insulator. The in-gap corner states are also observed on the triangular lattice. The honeycomb lattice does not support fraction…
We study the effect of the Fermi surface anisotropy on the odd-frequency spin-triplet pairing component of the induced pair potential. We consider a superconductor/ ferromagnetic insulator (S/FI) hybrid structure formed on the 3D topological insulator (TI) surface. In this case three ingredients insure the possibility of the odd-frequency pairing: 1) the topological surface states, 2) the induced pair potential, and 3) the magnetic moment of a nearby ferromagnetic insulator. We take into account the strong anisotropy of the Dirac cone in topological insulators when the chemical potential lies …
The topological protected electronic states on the surface of a topological insulator can progressively change their Fermi cross-section from circular to a snowflake shape as the chemical potential is increased above the Dirac point because of an hexagonal warping term in the Hamiltonian. Another effect of warping is to change the spin texture which exists when a finite gap is included by magnetic doping, although the in-plane spin component remains locked perpendicular to momentum. It also changes the orbital magnetic moment, the matrix element for optical absorption and the circular dichrois…
We investigate the spin conductivity of topological insulators taking into account both the surface and quasi-two-dimensional bulk states. We apply a low-energy expansion of the Hamiltonian up to the third order in momentum and take into account the vertex corrections arising due to the short range disorder. Hexagonal warping gives rise to the additional anisotropic components in the spin conductivity tensor. Typically, isotropic part of the spin conductivity is larger than anisotropic one. The helical regime for the bulk states, in which the electrons in the Fermi level have the same projecti…
The three-dimensional topological insulator \ce{Bi2Te3} differs from other topological insulators in the \ce{Bi2Se3} family in that the effective Hamiltonian of its surface states on a flat semi-infinite slab requires the addition of a cubic momentum hexagonal warping term in order to reproduce the experimentally measured constant energy contours. In this work, we derive the appropriate effective Hamiltonian for the surface states of a \ce{Bi2Te3} \textit{cylinder} incorporating the corresponding hexagonal warping terms in a cylindrical geometry. We show that at the energy range where the surf…
We study the quantum capacitance in a topological insulator thin film system magnetized in the in-plane direction in the presence of an out-of-plane magnetic field and hexagonal warping. To first order, the modification in quantum capacitance due to hexagonal warping compared to the clean case, where both the in-plane magnetization and hexagonal warping are absent, is always negative, and increases in magnitude monotonically with the energy difference from the charge neutrality point. In contrast, the change in the quantum capacitance due to in-plane magnetization oscillates with the energy in…
Effects of electron-electron and spin-orbit interactions on the ground-state magnetic configuration and on the corresponding thermoelectric and spin thermoelectric properties in zigzag nanoribbons of two-dimensional hexagonal crystals are analyzed theoretically. Thermoelectric properties of quasi-stable magnetic states are also considered. Of particular interest is the influence of Coulomb and spin-orbit interactions on the topological edge states and on the transition between the topological insulator and conventional gap insulator states. It is shown that the interplay of both interactions h…
We investigate the lattice and electronic structures of the bulk and surface of the prototypical layered topological insulators Bi$_2$Se$_3$ and Bi$_2$Te$_3$ using ab initio density functional methods, and systematically compare the results of different methods of including van der Waals (vdW) interactions. We show that the methods utilizing semi-empirical energy corrections yield accurate descriptions of these materials, with the most precise results obtained by properly accounting for the long-range tail of the vdW interactions. The bulk lattice constants, distances between quintuple layers …
The nontrivial band gap plays a critical role in quantum anomalous Hall (QAH) insulators. In this work, we propose that the intrinsic QAH phase with sizable band gaps up to 367 meV is achieved in two-dimensional hexagonal organometallic frameworks (HOMFs). Based on first-principles calculations and effective model analysis, we uncover that these large band gaps in transition metal based HOMFs are opened by strong spin-orbital coupling of the localized 4d or 5d electrons. Importantly, we reveal that Coulomb correlations can further significantly enhance the nontrivial band gaps. In addition, we…
A Kagome lattice, formed by triangles of two different directions, is known to have many emergent quantum phenomena. Under the breathing anisotropy of bond strengths, this lattice can become a higher-order topological insulator (HOTI), which hosts topologically protected corner states. Experimental realizations of HOTI on breathing Kagome lattices have been reported for various artificial systems, but not for simple natural materials with an electronic breathing Kagome lattice. Here we prove that a breathing Kagome lattice and HOTI are hidden inside the electronic structure of hexagonal transi…
The exploration of topological states is of significant fundamental and practical importance in contemporary condensed matter physics, for which the extension to two-dimensional (2D) organometallic systems is particularly attractive. Using first-principles calculations, we show that a 2D hexagonal triphenyl-lead lattice composed of only main group elements is susceptible to a magnetic instability, characterized by a considerably more stable antiferromagnetic (AFM) insulating state rather than the topologically nontrivial quantum spin Hall state proposed recently. Even though this AFM phase is …
We study the effect of electron-electron interaction on the surface resistivity of three-dimensional (3D) topological insulators. In the absence of umklapp scattering, the existence of the Fermi-liquid ($T^2$) term in resistivity of a two-dimensional (2D) metal depends on the Fermi surface geometry, in particular, on whether it is convex or concave. On doping, the Fermi surface of 2D metallic surface states in 3D topological insulators of the Bi$_2$Te$_3$ family changes its shape from convex to concave due to hexagonal warping, while still being too small to allow for umklapp scattering. We sh…
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…
Bilayer Heisenberg ferromagnetic insulators hold degenerate terahertz Dirac magnon modes associated with two opposite valleys of the hexagonal Brillouin zone. We show that this energy degeneracy can be removed by breaking of the inversion symmetry (I), leading to a topological magnon valley current. We show furthermore that this current leads to valley Seebeck effect for magnons and is thereby detectable. We perform calculations in the specific example of bilayer CrBr3, where I can be broken by electrostatic doping.
We studied the square-octagonal lattice of the transition metal dichalcogenide MX$_2$ (with $M$=Mo, W; $X$=S, Se and Te), as an isomer of the normal hexagonal compound of MX$_2$. By band structure calculations, we observe the graphene-like Dirac band structure in a rectangular lattice of MX$_2$ with nonsymmorphic space group symmetry. Two bands with van Hove singularity points cross each at the Fermi energy, leading to two Dirac cones that locates at opposite momenta. Spin-orbit coupling can open a nontrivial gap at these Dirac points and induce the quantum spin Hall (QSH) phase, the 2D topolo…
We study the photocurrent response of topological insulator surface states to circularly polarized light for arbitrary oblique incidence. We describe the surface states within a Dirac model, including several perturbations such as hexagonal warping, nonlinear corrections to the mode velocity, and applied magnetic fields. We find that the photogalvanic current is strongly suppressed for the usual orbital coupling, prompting us to include the weaker Zeeman coupling. We find that the helicity-independent photocurrent dominates over the helicity-dependent contributions.
We have performed spin- and angle-resolved photoemission spectroscopy of Bi2Te3 and present the first direct evidence for the existence of the out-of-plane spin component on the surface state of a topological insulator. We found that the magnitude of the out-of-plane spin polarization on a hexagonally deformed Fermi surface (FS) of Bi2Te3 reaches maximally 25% of the in-plane counterpart while such a sizable out-of-plane spin component does not exist in the more circular FS of TlBiSe2, indicating that the hexagonal deformation of the FS is responsible for the deviation from the ideal helical s…
We show that a weak hexagonal periodic potential could transform a two-dimensional electron gas with an even-denominator magnetic filling factor to a quantum anomalous Hall insulator of composite fermions, giving rise to fractionally quantized Hall effect. The system provides a realization of the Haldane honeycomb-net model, albeit in a composite fermion system. We further propose a trial wave function for the state, and numerically evaluate its relative stability against the competing Hofstadter state. Possible sets of experimental parameters are proposed.
Hexagonal boron nitride (h-BN) is unique among two-dimensional materials, with a large band gap (~6 eV) and high thermal conductivity (>400 W/m/K), second only to diamond among electrical insulators. Most electronic studies to date have relied on h-BN exfoliated from bulk crystals; however, for scalable applications the material must be synthesized by methods such as chemical vapor deposition (CVD). Here, we demonstrate single- and few-layer h-BN synthesized by CVD on single crystal platinum and on carbon nanotube (CNT) substrates, also comparing these films with h-BN deposited on the more com…
The third-rank tensor of the static spin Hall conductivity is investigated for two-dimensional (2D) topological insulators by electronic structure calculations. Its seeming quantization is numerically demonstrated for highly symmetric systems independent of the gap size. 2D crystals with hexagonal and square Bravais lattice show similar effects, while true rectangular translational symmetry yields conductivity values much below the quantum $e^2/h$. Field-induced lifting the inversion symmetry does not influence the quantum spin Hall state up to band inversion but the conductivity quantization.…
We investigate the anomalous effects due to the Berry correction and the considerable perturbations in the silicene-like hexagonal lattice system. The Berry curvature in periodic Bloch band system which related to the electromagnetic field is explored, the induced transverse anomalous velocity gives rise to the intrinsic Hall conductivity (without the vertex correction) expecially in the quantum anomalous Hall phase. The quantum anomalous Hall effect which related to the anomalous velocity term is detected, including the band avoided corssing effect and the generated special band gap. %{Enlarg…
Three-dimensional topological insulators protected by both the time reversal (TR) and mirror symmetries were recently predicted and observed. Two-dimensional materials featuring this property and their potential for device applications have been less explored. We find that in these systems, the spin-polarization of edge states can be controlled with an external electric field breaking the mirror symmetry. This symmetry requires that the spin-polarization is perpendicular to the mirror plane, therefore, the electric field induces spin-polarization components parallel to the mirror plane. Since …
Second order topological insulator can be engineered from two-dimensional materials with strong spin-orbit coupling and in-plane Zeeman field. In proximity to superconductor, topological superconducting phase could be induced in the two-dimensional materials, which host Majorana corner modes at the intersection between two zigzag edges. Two types of tight binding models in hexagonal lattice, which include $p_{z}$ or $p_{x,y}$ orbit(s) in each lattice site, are applied to engineer two-dimensional materials in topological superconducting phase. In both models, the condition that induces the seco…
We investigate symmetry-protected topological water waves within a strategically engineered square lattice system. Thus far, symmetry-protected topological modes in hexagonal systems have primarily been studied in electromagnetism and acoustics, i.e. dispersionless media. Herein, we show experimentally how crucial geometrical properties of square structures allow for topological transport that is ordinarily forbidden within conventional hexagonal structures. We perform numerical simulations that take into account the inherent dispersion within water waves and devise a topological insulator tha…
We determine the nature of the magnetic order on the surface of a topological insulator (TI) which develops due to hexagonal warping and the resulting Fermi surface (FS) nesting in the presence of a repulsive Hubbard interaction. For this purpose we investigate the spin susceptibility and derive a Landau theory to compare the different accessible phases. For a nearly hexagonal FS and sufficiently strong interaction the magnetic ground state is formed by a skyrmion lattice, i.e., by a superposition of three helical spin density waves which preserves C$_3$ symmetry. The magnetic ground state is …
We report ab initio calculations showing that a single one-dimensional extended defect can originate topologically-protected metallic states in the bulk of two-dimensional topological insulators. We find that a narrow extended defect composed of periodic units consisting of one octogonal and two pentagonal rings embedded in the hexagonal bulk of a bismuth bilayer introduces two pairs of one-dimensional Dirac-fermion states with opposite spin-momentum locking. Although both Dirac pairs are localized along the extended-defect core, their interactions are screened due to the trivial topological n…
The two-dimensional atomically thin insulator hexagonal boron nitride (h-BN) constitutes a new paradigm in tunnel based devices. A large band gap along with its atomically flat nature without dangling bonds or interface trap states makes it an ideal candidate for tunnel spin transport in spintronic devices. Here, we demonstrate the tunneling of spin-polarized electrons through large area monolayer h-BN prepared by chemical vapor deposition in magnetic tunnel junctions. In ferromagnet/h-BN/ferromagnet heterostructures fabricated over a chip scale, we show tunnel magneto resistance at room tempe…
Very recently, a new two-dimensional graphene-like topological insulator, Bi14Rh3I9, has been synthesized. The Bi-Rh sheets with a strong spin-orbit interaction are graphene analogues with a honeycomb net composed of RhBi8 cubes. Here we derive the low-energy effective Hamiltonian involving spin-orbit coupling for Bi14Rh3I9. In the absence of spin-orbit coupling, the Bi-Rh sheets show two inequivalent Dirac cones at the corners of the hexagonal Brillouin zone. The spin-orbit interaction opens a 2400 K bandgap at the Dirac points and establishes the quantum spin Hall effect in the Bi-Rh sheets.…
A theoretical study of the exciton binding energy in the two-dimensional hexagonal boron nitride monolayer is presented within the tight-binding approximation (TBA). A self-consistent equation for the interband electron-hole propagators is derived and in the long wavelength limit reduced to the standard hydrogen atom like Schrodinger equation. It is shown that inclusion of dynamically screened Coulomb interaction in ladder term is of crucial importance for proper description of exciton binding energy. This leads to the self-consistent eigenvalue problem with dynamical screening. The dependence…
The quasiparticle interference of the spectroscopic imaging scanning tunneling microscopy has been investigated for the surface states of the large gap topological insulator Bi$_2$Te$_3$ through the T-matrix formalism. Both the scalar potential scattering and the spin-orbit scattering on the warped hexagonal isoenergy contour are considered. While backscatterings are forbidden by time-reversal symmetry, other scatterings are allowed and exhibit strong dependence on the spin configurations of the eigenfunctions at k points over the isoenergy contour. The characteristic scattering wavevectors fo…
Integration of individual two-dimensional materials into heterostructures is a crucial step which enables development of new and technologically interesting functional systems of reduced dimensionality. Here, well-defined lateral heterostructures of hexagonal boron nitride and graphene are synthesized on Ir(111) by performing sequential chemical vapor deposition from borazine and ethylene in ultra-high vacuum. Low-energy electron microscopy (LEEM) and selected-area electron diffraction (μ-LEED) show that the heterostructures do not consist only of hexagonal boron nitride (an insulator) and gra…
Spin-transfer torque is one of the important physical quantities to understand for successful application of topological insulators to spintronics. In this paper, we present analytical expressions of the spin-transfer torques on a surface of a magnetic topological insulator by including the higher-order contributions of momentum, $k^2$-term and the hexagonal warping. We obtain six different types of the spin-transfer torque including both the field-like and the damping-like torques; the four of them appear only when the higher-order momentum contributions are included. In addition, we discuss …
Quantum anomalous Hall effect (QAHE) is a fundamental transport phenomenon in the field of condensed-matter physics. Without external magnetic field, spontaneous magnetization combined with spin-orbit coupling give rise to a quantized Hall conductivity. So far, a number of theoretical proposals have been made to realize the QAHE, but all based on inorganic materials. Here, using first-principles calculations, we predict a family of 2D organic topological insulators (OTIs) for realizing the QAHE. Designed by assembling molecular building blocks of triphenyl-transition-metal compounds into a hex…
We numerically and experimentally study corner states in a continuous elastic plate with em-bedded bolts in a hexagonal pattern. While preserving C6 crystalline symmetry, the system can transition from a topologically trivial to a non-trivial configuration. We create interfacial corners of 60° and 120° by adjoining trivial and non-trivial topological configurations. Due to the rich interaction between the bolts and the continuous elastic plate, we find a variety of corner states with and without topological origin. Notably, some of the corner states are highly localized and tunable. By taking …
The energy-momentum relationship of electrons on the surface of an ideal "Hydrogen-Atom" Topological Insulator forms a cone - a Dirac cone, which, when warped and distorted (no longer described by the Dirac equation), can lead to unusual phenomena such as enhanced electronic interference around defects (observed in STM) and a magnetically ordered broken symmetry surface with lost topological protection. A detailed spin-texture and hexagonal warping maps on Bi2Te3 are presented in this context as a Viewpoint on L.Fu, Phys. Rev. Lett. \textbf{103}, 266801 (2009).
Nonlinear phenomena are inherent in most systems in nature. Second or higher-order harmonic generations, three-wave and four-wave mixing are typical phenomena in nonlinear optics. To obtain a nonzero signal for second-harmonic generation in the long-wavelength limit ($q\rightarrow0$), the breaking of inversion symmetry is required. In topological materials, a hexagonal warping term which breaks the rotation symmetry of the Fermi surface is observed by angular-resolved photo-emission spectroscopy (ARPES). If a gap opens (e.g., by doping with magnetic impurities) the inversion symmetry will be b…
