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Background and Objectives: Progress in the development of pulsed radiation sources with high energy density makes it possible to study the nonlinear response of condensed matter to the disturbing influence of high-intensity electromagnetic fields. To understand the processes occurring in this case, adequate models are needed that qualitatively and quantitatively reproduce the characteristics of the materials under study. In this area, graphene is considered one of the most promising materials due to the specificity of its band structure. The purpose of the work is to present and test a new model based on the quantum kinetic equation, free from restrictions on such parameters as the frequency and strength of the electric field of the disturbing influence. Materials and Method: The approach used in the work is based on the quantum kinetic equation for the distribution function of charge carriers in the state space. It makes it possible, in the one-electron approximation, to nonperturbatively reproduce the ultrafast dynamics of carriers in an external classical electric field. The system under consideration is specified by the electron dispersion law. The approach was developed and implemented for the pseudo-relativistic approximation of massless fermions, successfully used in describing the features of graphene. However, by its definition, this approximation quite accurately reproduces the real dispersion law only in the low-energy region in the vicinity of the Dirac points. Therefore, the direct use of this version of the model to describe processes in which electronic states with high excitation energies are known to participate raises questions about the accuracy of the results obtained. The problem can be resolved by moving to an exact definition of the dispersion law through the parameters of the tight-binding model of nearest neighbors in the crystal lattice of the graphene. The presented work proposes an implementation option for such a procedure and verifies the results obtained. A generalization of the formalism for a two-level system with a massless Hamiltonian of general form is used, which universally defines the explicit form of the quantum kinetic equation and expressions for macroscopic observable parameters. Results: A computational model based on the exact tight-binding model Hamiltonian has been determined, which strictly takes into account the real law of graphene dispersion in reciprocal space. The new model has been verified. For this purpose, the results of its use are compared with the results of a similar model based on the massless fermion approximation. Under conditions of limiting the parameters of the perturbing influence, ensuring the generation of excited states with only low energies in the immediate vicinity of the Dirac points, an exact coincidence has been demonstrated both at the stage of determining the values of the distribution function and for the observed parameters. It has been shown that going beyond the applicability limits of the massless fermion approximation is accompanied by the appearance of qualitative and quantitative differences in the results obtained. Conclusion: The results of the work provide new opportunities for studying the behavior of graphene under extreme conditions of strong high-frequency fields, modeling and searching for new nonlinear effects, and accurately reproducing the ultrafast quantum dynamics of its electrons for states with high energy values.

We investigate emergent conductive phenomena triggered by collinear antiferromagnetic orderings. We show that an up-down-zero spin configuration in a triangle cluster leads to linear and nonlinear spin conductivities even without the relativistic spin–orbit coupling; the linear spin conductivity is Drude-type, while the nonlinear spin conductivity has Hall-type characterization. We demonstrate the emergence of both spin conductivities in a breathing kagome system consisting of a triangle cluster. The nonlinear spin conductivity becomes larger than the linear one when the Fermi level lies near the region where a small partial band gap opens. Our results indicate that collinear antiferromagnets with triangular geometry give rise to rich spin conductive phenomena.

Abstract The acoustic response of defect‐based acoustic interferometer‐like designs, known as Coupled Resonator Acoustic Waveguides (CRAWs), in 2D phononic crystals (PnCs) is reported. The PnC is composed of steel cylinders arranged in a square lattice within a water matrix with defects induced by selectively removing cylinders to create Mach‐Zehnder‐like (MZ) defect‐based interferometers. Two defect‐based acoustic interferometers of MZ‐type are fabricated, one with arms oriented horizontally and another one with arms oriented diagonally, and their transmission features are experimentally characterized using ultrasonic spectroscopy. The experimental data are compared with finite element method (FEM) simulations and with tight‐binding (TB) calculations in which each defect is treated as a resonator coupled to its neighboring ones. Significantly, the results exhibit excellent agreement indicating the reliability of the proposed approach. This comprehensive match is of paramount importance for accurately predicting and optimizing resonant modes supported by defect arrays, thus enabling the tailoring of phononic structures and defect‐based waveguides to meet specific requirements. This successful implementation of FEM and TB calculations in investigating CRAWs systems within PnCs paves the way for designing advanced acoustic devices with desired functionalities for various practical applications, demonstrating the application of solid‐state electronics principles to underwater acoustic devices description.

The electronic and transport properties of the zigzag and armchair borophene nanoribbons β12 with different edge geometries using the multi-band tight-binding model and Landauer Butticker formalism were investigated by the mode matching model. Our results show that nanoribbons with different edge geometries show different electronic behaviors from metal phase to semiconductor according to and under thermal gradient or voltage poetical produce electrical current from nano ampere to microampere (most of them have ohmic behavior). Also, vacancy defects with controlling energy gaps could change the phase from metal to semiconductor or from semiconductor to metal in different edge geometries. Moreover, vacancy defects could control the values of electrical currents. Finally, the edge geometries; and defect engineering with application thermal gradient or electrostatic potential could control the electronic and transport properties and convert borophene nanoribbons into a good candidate for application in nano-electronic devices.

We examine the impact of temperature (T) on the Seebeck coefficient S, i.e., the T dependence of S for a single-component molecular conductor [Pd(dddt)2] (dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate) with a half-filled band, where the coefficient is obtained from a ratio of the thermal conductivity to the electrical conductivity. The present paper demonstrates theoretically the novel result of large anisotropy in the Seebeck coefficient components of three-dimensional Dirac electrons in a molecular conductor. The conductor exhibits a nodal line with the energy variation around the chemical potential and provides the density of states (DOS) with a minimum. Using a threedimensional tight-binding (TB) model in the presence of both impurity and electron–phonon (e–p) scatterings, we study the Seebeck coefficient Sy for the molecular stacking and the most conducting direction. The impact of T on Sy exhibits a sign change, where Sy > 0 with a maximum at high temperatures and Sy < 0 with a minimum at low temperatures. The T dependence of Sy suggests that the contribution from the conduction (valence) band is dominant at low (high) temperatures. Further, it is shown that the the Seebeck coefficient components for perpendicular directions Sx and Sz are much smaller than Sy and present no sign change, in contrast to Sy. These results are analyzed in terms of the spectral conductivity as a function of the energy ϵ close to the chemical potential μ.

This investigation was originally designed to verify that the tight-binding approach utilizes an amalgamation of estimated wave functions to compute the electrical band structure. Utilizing computational tools has become essential, especially for challenging and dull problems in physics. Computer programs, in general, once utilized in the approved manner, allow physical problems to be solved and explained rapidly and efficiently at the same time. The case then is to comprehend how to swap from the abstract equations to the computer program, i.e., codes. In this research, valid and numerical strategies are utilized to examine the electrical characteristics of 2D crystals through fluctuating geometries and magnetic fields. Certainty in the mathematical model is based upon those assessments of the two procedures utilizing the dispersal relationship and density of states. The numerical strategies become the importance as the examined systems goes into more complex to be investigated precisely. Throughout this study, it is confirmed that the tight-binding model utilizes a superposition of estimated wave functions to estimate the electrical band structure. This model was showed to a four-sided network and a hexagonal network to confirm the characteristics of electrons as they move over the graphene network. Particularly, this setup provides a way of investigating energy-reliant transport in graphene. The outcomes of this investigation are significant since the energy dependance of transport in mesoscopic graphene is the core of numerous odd transportation occurrences. Also, the conductance for the four-sided framework is considered utilizing the mathematical approaches and shows the accurate appearances for the quantum Hall effect.

Dispersion associated with the complex band structure of a periodic potential can be used to explain single-electron wave packet tunneling through a finite-sized tunnel barrier. The imaginary k-space dispersion in a tunnel barrier may be viewed as a filter that controls the arrival time, shape, and group velocity of a transmitted wave packet. This k-space filter can be designed to increase or decrease the group velocity of the transmitted pulse and a transmitted peak-pulse probability arrival time can be engineered to occur before or after that of an electron wave packet propagating in the absence of the tunnel barrier.

ABSTRACT: The discovery of graphene has led to the devotion of intensive efforts, theoretical and experimental, to produce two-dimensional (2D) materials that can be used for developing functional materials and devices. This work provides a brief review of the recent developments in the lattice models of 2D Dirac materials and their relevant real material counterparts that are crucial for understanding the origins of 2D Dirac cones in electronic band structures as well as their material design and device applications. We focus on the roles of lattice symmetry, atomic orbital hybridization, and spin–orbit coupling in the presence of a Dirac cone. A number of lattice models, such as honeycomb, kagome, ruby, star, Cairo, and line-centered honeycomb, with different symmetries are reviewed based on the tight-binding approach. Inorganic and organic 2D materials, theoretically proposed or experimentally synthesized to satisfy these 2D Dirac lattice models, are summarized.

The process of synthesis of CuAu nanoclusters from a high-temperature gas phase was simulated. The molecular dynamics method was used. 91124 Cu and Au atoms were used as the initial configuration. The atoms were arranged randomly in space, the average distance between them was 30 Bohr radii. The set of parameters was chosen in such a way as to simulate the conditions of the inert gas condensation. This system was cooled with a thermal energy removal rate of 108 K/s. Based on the data obtained, conclusions were drawn about the main stages of the evolution of the model system. It is shown that the initial stage of synthesis consists of five different stages, which gradually lead to the formation of primary spherical nanoparticles of the CuAu binary alloy. At the final stage, the eventual transformation of the formed primary nanoparticles takes place. The initial atomic atmosphere almost completely disappears and spherical binary nanoparticles are formed, a characteristic feature of which is the displacement of gold atoms to the surface.

The article considers the process of formation of binary Cu-Au nanoclusters with different target composition from a high-temperature gaseous medium. The molecular dynamics method was used. The main attention was paid to studying formation of the crystal structure in such clusters and determination its type. It is shown that an increase in the percentage of gold atoms in the primary gaseous medium significantly affects the formation of the internal structure of simulated nanoparticles. With a relatively small increase in the proportion of gold atoms, there is a complete disappearance of clusters with the fcc structure. The formation of nanoparticles with, as a rule, five-particle symmetry is observed. In this case, the Dh configuration prevails. If both precursors are evaporated at the same rate, then an increase in the percentage of gold atoms in the gas mixture leads to the fact that CuAu clusters are often unable to form any clearly distinguishable crystalline form, due to which approximately every fourth cluster was fixed in the amorphous state. We concluded that the cause of this phenomenon may be the separation of atoms of different types, which is typical for binary nanoparticles of the studied chemical composition.

The study of topological semimetals has been extended to more general topological nodal systems such as metamaterials and artificial periodic structures. Among various nodal structures, triply degenerate nodal line (TDNL) is rare and, hence, has received little attention. In this work, we have proposed a simple tight-binding (TB) model, which hosts a topological non-trivial TDNL. This TDNL not only has the drumhead surface states (DSSs) as usual nodal line systems but also has surface states that form a contracted-drumhead shape. The shape and area of this contracted drumhead can be tuned by the hopping parameters of the model. This provides an effective way to modulate surface states and their density of states, which can be important in future applications of topological nodal systems.

The symmetry of twisted bilayer graphene (tBG) has been extensively studied in the continuum model but somewhat overlooked in the tight-binding (TB) framework. In contrast to the continuum model, which requires operators for both sublattice and layer spaces, the TB framework relies solely on operators in real space. This paper begins by discussing the symmetries of the TB Hamiltonian and the single-valley TB Hamiltonian of tBG. Subsequently, the band structures with specific irreducible representations (irreps) are obtained by diagonalizing the irrep-dependent Hamiltonian constructed through projection operators. We also investigate the impact of symmetry on intervalley coupling and the influence of a non-zero mass term on the $C_{2z}T$ symmetry of the single-valley Hamiltonian. To understand the irrep change as the wavevector moves inside the Brillouin zone and the irrep change after considering the intervalley coupling or introducing a non-zero mass term at a fixed wavevector, we derive two kinds of compatibility relationships. The methodology presented here can be applied to other layered materials because the basis functions we employ are generic and unique to twisted bilayers.

Some popular mechanisms for restricting the diffusion of waves include introducing disorder (to provoke Anderson localization) and engineering topologically non-trivial phases (to allow for topological edge states to form). However, other methods for inducing somewhat localized states in elementary lattice models have been historically much less studied. Here we show how edge states can emerge within a simple two-leg ladder of coupled harmonic oscillators, where it is important to include interactions beyond those at the nearest neighbor range. Remarkably, depending upon the interplay between the coupling strength along the rungs of the ladder and the next-nearest neighbor coupling strength along one side of the ladder, edge states can indeed appear at particular energies. In a wonderful manifestation of a type of bulk-edge correspondence, these edge state energies correspond to the quantum number for which additional stationary points appear in the continuum bandstructure of the equivalent problem studied with periodic boundary conditions. Our theoretical results are relevant to a swathe of classical or quantum lattice model simulators, such that the proposed edge states may be useful for applications including waveguiding in metamaterials and quantum transport.

We applied a one-dimensional tight-binding model to the study electron transport in a ferromagnetic metal-insulatorferromagnetic metal junction. We included a small external magnetic field perpendicular to the one-dimensional chain as a Zeeman Effect on electron spins. We obtained the transmission and reflection probabilities of an electron across the junction and used them to calculate its tunneling magnetoresistance. We found that the magnetoresistance ratio increases with the insulating gap of the insulator. The variation of the insulator thickness gives an oscillating behavior of the ratio. Our theoretical model predicts the right trend of the magnetoresistance on the thickness, and also indicates that at a certain thickness the maximum magnetoresistance ratio occurs.

Abstract Despite the simplified fabrication process and desirable microstructural stability, the limited charge transport properties of block copolymers and double‐cable conjugated polymers hinder the overall performance of single‐component photovoltaic devices. Based on the key distinction in the donor (D)–acceptor (A) bonding patterns between single‐component and bulk heterojunction (BHJ) devices, rationalizing the difference between the transport mechanisms is crucial to understanding the structure–property correlation. Herein, the barrier formed between the D–A covalent bond that hinders electron transport in a series of single‐component photovoltaic devices is investigated. The electron transport in block copolymer‐based devices is strongly dependent on the electric field. However, these devices demonstrate exceptional advantages with respect to the charge transport properties, involving high stability to compositional variations, improved film uniformity, and device reproducibility. This work not only illustrates the specific charge transport behavior in block copolymer‐based devices but also clarifies the enormous commercial viability of large‐area single‐component organic solar cells (SCOSCs).

The flourishment of non-Hermitian topology has promoted the development of skin effect, a well-known feature of the non-Hermitian systems, by which the bulk states evolve from extended to localized toward boundaries. However, in previous works, the scenarios are usually delicately designed with intricate parameters to explore the skin effects. In this work, we propose a simple paradigm to implement tunable non-Hermitian skin effects in one and two-dimensional Su-Schrieffer-Heeger (SSH)-like tight-binding models. Skin modes with distinct dimensions can be predicted irrespective of the non-Hermitian systems are topological or not. They also have no relations with the coupling values, but only are dependent on the scaling factors of non-reciprocal hopping terms. Furthermore, by engineering the hopping configurations, the skin modes could be predicted at expected edges or corners, featuring skin effects hierarchical. These tunable non-Hermitian skin effects and higher-dimensional non-Hermitian skin effects can be exploited to guide waves into targeted regions and may have useful applications when realized in metamaterials.

It has recently been demonstrated how the nitrogen dopant concentration in graphene can be controlled spatially on the nano-meter scale using a molecular mask. This technique may be used to create ballistic electron optics-like structures of high/low doping regions; for example, to focus electron beams, harnessing the quantum wave nature of the electronic propagation. Here, we employ large-scale Greens function transport calculations based on a tight-binding approach. We first benchmark different tight-binding models of nitrogen in graphene with parameters based on density functional theory (DFT) and the virtual crystal approximation (VCA). Then, we study theoretically how the random distribution within the masked regions and the discreteness of the nitrogen scattering centers impact the transport behavior of sharp n−p and n−n′ interfaces formed by different, realistic nitrogen concentrations. We investigate how constrictions for the current can be realized by patterned high/low doping regions with experimentally feasible nitrogen concentrations. The constrictions can guide the electronic current, while the quantized conductance is significantly washed out due to the nitrogen scattering. The implications for device design is that a p−n junction with nitrogen corrugation should still be viable for current focusing. Furthermore, a guiding channel with less nitrogen in the conducting canal preserves more features of quantized conductance and, therefore, its low-noise regime.

Single-component molecular conductors exhibit a strong connection to the Dirac electron system. The formation of Dirac cones in single-component molecular conductors relies on (1) the crossing of HOMO and LUMO bands and (2) the presence of nodes in the HOMO–LUMO couplings. In this study, we investigated the possibility of Dirac cone formation in two single-component molecular conductors derived from nickel complexes with extended tetrathiafulvalenedithiolate ligands, [Ni(tmdt)2] and [Ni(btdt)2], using tight-biding models and first-principles density-functional theory (DFT) calculations. The tight-binding model predicts the emergence of Dirac cones in both systems, which is associated with the stretcher bond type molecular arrangement. The DFT calculations also indicate the formation of Dirac cones in both systems. In the case of [Ni(btdt)2], the DFT calculations, employing a vdW-DF2 functional, reveal the formation of Dirac cones near the Fermi level in the nonmagnetic state after structural optimization. Furthermore, the DFT calculations, by utilizing the range-separated hybrid functional, confirm the antiferromagnetic stability in [Ni(btdt)2], as observed experimentally.

A tight-binding model is fitted to density-functional calculations of the electronic structure of the MoS2 monolayer. The model involves 13 atomic orbitals per unit cell: the 4d orbitals of the molybdenum atom plus the 3s and 3p orbitals of each sulfur atom. The hopping and overlap couplings of each atom with its first nearest neighbors in each crystalline sublattice are considered. Different values are allowed for the intraplane and interplane S-S hopping integrals. A closed-form expression is given for the effective-mass tensor at stationary points. The isotropy of the valence and conduction bands near the edges of the fundamental gap is proven. The role played by the orbital overlapping as well as the crystal-field splitting of the molybdenum 4d level is discussed.

Graphite/graphene intercalation compounds with good and improving electrical transport properties, optical properties, magnetic properties and even superconductivity are widely used in battery, capacitors and so on. Computational simulation helps with predicting important properties and exploring unknown functions, while it is restricted by limited computing resources and insufficient precision. Here, we present a cost-effective study on graphite/graphene intercalation compounds properties with sufficient precision. The calculation of electronic collective excitations in AA-stacking graphite based on the tight-binding model within the random phase approximation framework agrees quite well with previous experimental and calculation work, such as effects of doping level, interlayer distance, and interlayer hopping on 2D π plasmon and 3D intraband plasmon modes. This cost-effective simulation method can be extended to other intercalation compounds with unlimited intercalation species.

When graphene is exposed to a strong few-cycle optical field, a directional electric current can be induced depending on the carrier-envelope phase of the field. This phenomenon has successfully been explained by the charge dynamics in reciprocal space, namely an asymmetry in the conduction band population left after the laser excitation. However, the corresponding real-space perspective has not been explored so far although it could yield knowledge about the atomic origin of the macroscopic currents. In this work, by adapting the nearest-neighbor tight-binding model including overlap integrals and the semiconductor Bloch equation, we reveal the spatial distributions of the light-field-driven currents on the atomic scale and show how they are related to the light-induced changes of charge densities. The atomic-scale currents flow dominantly through the network of the π bonds and are the strongest at the bonds parallel to the field polarization, where an increase of the charge density is observed. The real-space maps of the currents and changes in charge densities are elucidated using simple symmetries connecting real and reciprocal space. We also discuss the strong-field-driven Rabi oscillations appearing in the atomic-scale charge densities. This work highlights the importance of real-space measurements and stimulates future time-resolved atomic-scale experimental studies with high-energy electrons or x-rays, for examples.

High-order harmonic generation (HHG) is a fundamental process which can be simplified as the production of high energetic photons from a material subjected to a strong driving laser field. This highly nonlinear optical process contains rich information concerning the electron structure and dynamics of matter, for instance, gases, solids and liquids. Moreover, the HHG from solids has recently attracted the attention of both attosecond science and condensed matter physicists, since the HHG spectra can carry information of electron-hole dynamics in bands and inter- and intra-band current dynamics. In this paper, we study the effect of interlayer coupling and symmetry in two-dimensional (2D) material by analyzing high-order harmonic generation from monolayer and two differently stacked bilayer hexagonal boron nitrides (hBNs). These simulations reveal that high-order harmonic emission patterns strongly depend on crystal inversion symmetry (IS), rotation symmetry and interlayer coupling.

In transition metal dichalcogenides (TMDCs), charge carriers have spin, pseudospin, and valley degrees of freedom associated with magnetic moments. The monolayers and bilayers of the TMDCs, in particular, MoS2, lead to strong couplings between the spin and pseudospin effects. This feature has drawn attention to TMDCs for their potential use in advanced tech devices. Meanwhile, high-order harmonic generation (HHG) has recently been applied to the characterization of the electronic structure of solids, such as energy dispersion, Berry-curvature, and topological properties. Here, we show theoretical results obtained with the ‘philosophy’ of using HHG to investigate the structural effects of the monolayer and bilayers of MoS2 on nonlinear optical emission. We use a simple model for MoS2 in the 3R AB staking. We find that the pseudospin and valley indexes (the Berry curvature and the dipole transition matrix element) in TMDC driven by a circularly polarized laser (CPL) can encode in the high-energy photon emissions. This theoretical investigation is expected to pave the way for the ultrafast manipulation of valleytronics and lead to new questions concerning the spin-obit-coupling (SOC) effects on TMDC materials, Weyl Semimetals, and topological phases and transitions in topological insulators.

We explore the implementation of specific optical properties of armchair graphene nanoribbons (AGNRs) through edge-defect manipulation. This technique employs the tight-binding model in conjunction with the calculated absorption spectral function. Modification of the edge states gives rise to the diverse electronic structures with striking changes in the band gap and special flat bands at low energy. The optical-absorption spectra exhibit unique excitation peaks, and they strongly depend on the type and period of the edge extension. Remarkably, there exist the unusual transition channels associated with the flat bands for selected edge-modified systems. We discovered the special rule governing how the edge-defect influences the electronic and optical properties in AGNRs. Our theoretical prediction demonstrates an efficient way to manipulate the optical properties of AGNRs. This might be of importance in the search for suitable materials designed to have possible technology applications in nano-optical, plasmonic and optoelectronic devices.

In this paper, by introducing a generalized quantum-kinetic model which is coupled self-consistently with Maxwell and Boltzmann transport equations, we elucidate the significance of using input from first-principles band-structure computations for an accurate description of ultra-fast dephasing and scattering dynamics of electrons in graphene. In particular, we start with the tight-binding model (TBM) for calculating band structures of solid covalent crystals based on localized Wannier orbital functions, where the employed hopping integrals in TBM have been parameterized for various covalent bonds. After that, the general TBM formalism has been applied to graphene to obtain both band structures and wave functions of electrons beyond the regime of effective low-energy theory. As a specific example, these calculated eigenvalues and eigen vectors have been further utilized to compute the Bloch-function form factors and intrinsic Coulomb diagonal-dephasing rates for induced optical coherence of electron-hole pairs in spectral and polarization functions, as well as the energy-relaxation time from extrinsic impurity scattering of electrons for non-equilibrium occupation in band transport.

With its monoelemental composition, various crystalline forms and an inherently strong spin–orbit coupling, bismuth has been regarded as an ideal prototype material to expand our understanding of topological electronic structures. In particular, two-dimensional bismuth thin films have attracted a growing interest due to potential applications in topological transistors and spintronics. This calls for an effective physical model to give an accurate interpretation of the novel topological phenomena shown by two-dimensional bismuth. However, the conventional semi-empirical approach of adapting bulk bismuth hoppings fails to capture the topological features of two-dimensional bismuth allotropes because the electronic band topology is heavily influenced by crystalline symmetries. Here we provide a new parameterization using localized Wannier functions derived from the Bloch states in first-principles calculations. We construct new tight-binding models for three types of two-dimensional bismuth allotropes: a Bi (111) bilayer, bismuthene and a Bi (110) bilayer. We demonstrate that our tight-binding models can successfully reproduce the electronic and topological features of these two-dimensional allotropes. Moreover, these tight-binding models can be used to explain the physical origin of the occurrence of novel band topology and the perturbation effects in these bismuth allotropes. In addition, these models can serve as a starting point for investigating the electron/spin transport and electromagnetic response in low-dimensional topological devices.

The dynamic of a charged quantum particle in a system of arrays of quantum well in tight-binding model, under the effect an external field, in one and two dimension, is studied by algebraic approach. The persistent‎ (quantum confinement) and ‎transmission ‎(quantum teleportaion) probabilities of this quantum particle in terms of infinite-variable Bessel functions is calculated and the results is discussed by numerical method.

We examine an effect of acoustic phonon scattering on the electric conductivity of a single-component molecular conductor [Pd(dddt)2] (dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate) with a half-filled band by applying the previous calculation in a two-dimensional model with Dirac cone [Phys. Rev. B. 98, 161205 (2018)], wherethe electric transport by the impurity scattering exhibits a noticeable interplay of the Dirac cone and the phonon scattering, resulting in maximum of the conductivity with increasing temperature. The conductor shows a nodal line semimetal, where the band crossing of HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) provides a loop of Dirac points located close to the Fermi energy followed by the density of states (DOS) similar to that of a two-dimensional Dirac cone. Using a tight-binding (TB) model [arXiv:2008.09277], which was obtained using the crystal structure observed from a recent X ray diffraction experiment under pressure, it is shown that the obtained conductivity explains reasonably the anomalous behavior in [Pd(dddt)2] exhibiting temperature-independent resistivity at finite temperatures. This paper demonstrates a crucial role of the acoustic phonon scattering at finite temperatures in the electric conductivity of Dirac electrons. The present theoretical results of conductivity are compared with those of the experiments.

Structural defects are inherent in solids at a finite temperature, because they diminish free energies by growing entropy. The arrangement of these defects may display long-range orders, as occurring in quasicrystals, whose hidden structural symmetry could greatly modify the transport of excitations. Moreover, the presence of such defects breaks the translational symmetry and collapses the reciprocal lattice, which has been a standard technique in solid-state physics. An alternative to address such a structural disorder is the real space theory. Nonetheless, solving 1023 coupled Schrödinger equations requires unavailable yottabytes (YB) of memory just for recording the atomic positions. In contrast, the real-space renormalization method (RSRM) uses an iterative procedure with a small number of effective sites in each step, and exponentially lessens the degrees of freedom, but keeps their participation in the final results. In this article, we review aperiodic atomic arrangements with hierarchical symmetry investigated by means of RSRM, as well as their consequences in measurable physical properties, such as electrical and thermal conductivities.

We employ a theoretical model based on the density-matrix equation in the velocity gauge to calculate high harmonic generation from monolayer MoS _2 . This approach incorporates the tight-binding model, enabling the full consideration of both crystal symmetry and multiple band effects. In additional to the usual odd harmonics, even harmonics are also presented in the case of observing two different polarization components, which are parallel and perpendicular to the polarization of linearly driving pulses. We detailedly analyze the crystal orientation dependence for the parallel and perpendicular components of both odd- and even-harmonics. It is found that they exhibits different modulation behavior with rotating the crystal orientation. The simulation results capture all important orientation-dependent features observed in the recent experiment, thus demonstrating that the Berry curvature of MoS _2 has been appropriately considered in our proposed model. In order to facilitate analysis of the underlying mechanism, we examine the channel current in terms of the contribution from different density-matrix elements, and identify their role in the orientation modulation of high harmonics. We further use simplified one-dimensional integral model to explain the appearance of perpendicular components of even harmonics. Our analysis shows that the multi-band coupling effect is the origin of the parallel even harmonics, while the broken inversion symmetry of phase difference of momentum matrix elements along two orthogonal directions determines the perpendicular even harmonic generation. Additionally, the relationship between the concept of Berry curvature and our theoretical framework is discussed. These demonstrations show that polarization-resolved high harmonics might provide an all-optical way for imaging material’s Berry curvature.

We combine first-principles calculations, a three-band tight-binding model, and Bardeen–Cooper–Schrieffer theory to explore the physical mechanism for a dome-shaped dependence of superconducting transition temperature of monolayer MoS _2 on electron doping concentration, which has been observed experimentally (2012 Science 338 1193). We find that in the process of doping more electrons contribute to superconducting pairing, but above some doping value the effective attractive interaction decreases so greatly that it starts to reduce the pairing strength, forming a superconducting dome. Therefore, the dome behavior can be attributed to the competition between the growing Fermi pocket (corresponding to an increase of the number of intervalley phonon scatterings) and the screened intervalley phonon scattering (corresponding to a decrease of scattering probability).

In recent years, semiconductor nanostructures have become the model systems of choice for investigation of electrical conduction on short length scales. Quantum transport is studied in a two dimensional electron gas because of the combination of a large Fermi wavelength and large mean free path. In the present work, a numerical method is implemented in order to contribute to the understanding of quantum transport in narrow channels in different conditions of disorder and magnetic fields. We have used an approach that has proved to be very useful in describing mesoscopic transport. We have assumed zero temperature and phase coherent transport. By using the trick that a conductor connected to infinite leads can be replaced by a finite conductor with the effect of the leads incorporated through a 'self-energy' function, a convenient method was provided for evaluating the Green's function of the whole device numerically. Then, Fisher-Lee relations was used for calculating the transmission coefficients through coherent mesoscopic conductors. Our calculations were done in a model system with Hard-wall boundary conditions in the transverse direction, and the Anderson model of disorder was used in disordered samples. We have presented the results of quantum transport for different strengths of disorder and introduced magnetic fields. Our results confirmed the Landauer formalism for calculation of electronic transport. We observed that weak localization effect can be removed by application of a weak perpendicular magnetic field. Finally, we numerically showed the transition to the integral quantum Hall effect regime through the suppression of backscattering on a disordered model system by calculating the two­ terminal conductance of a quasi-one-dimensional quantum conductor as a strong magnetic field is applied. Our results showed that this regime is entered when there is a negligible overlap between electron edge states localized at opposite sides of the sample.

This work presents a technique for the chirality (n, m) assignment of semiconducting single wall carbon nanotubes by solving a set of empirical equations of the tight binding model parameters. The empirical equations of the nearest neighbor hopping parameters, relating the term (2n, m) with the first and second optical transition energies of the semiconducting single wall carbon nanotubes, are also proposed. They provide almost the same level of accuracy for lower and higher diameter nanotubes. An algorithm is presented to determine the chiral index (n, m) of any unknown semiconducting tube by solving these empirical equations using values of radial breathing mode frequency and the first or second optical transition energy from resonant Raman spectroscopy. In this paper, the chirality of 55 semiconducting nanotubes is assigned using the first and second optical transition energies. Unlike the existing methods of chirality assignment, this technique does not require graphical comparison or pattern recognition between existing experimental and theoretical Kataura plot.

In this study, we derive analytically Green’s function (GF) formalism to calculate the electrical conductance for an armchair SWCNT in the ballistic regime. We obtain an exact analytical formula for the conductance of the SWCNT, in the tight-binding approach and assuming nearest-neighbor interaction by recursion process in the GF formalism. We show that in the presence of uniform external potential, the number of conductance channels and resonance energy range of the system decrease.

We show that multiple Weyl and double-Weyl points (DWPs) arise in a chiral elastic system through stacking two-dimensional honeycomb mechanical structures. On the distinct k _z plane, the band structures calculated from a tight-binding (TB) model exhibit Weyl points (WPs) at Brillouin vertices and DWPs at Brillouin centres. Based on the TB model, a practical chiral mechanical structure can be constructed by 3D printing technology. The numerical calculation illustrates several Weyl and DWPs as expected in our analysis of the TB model. To verify the topological feature, the topological charge of degeneracy is calculated. Within these WPs, we theoretically prove the existence of topologically protected surface modes, and their robustness against defects is also demonstrated.

We study magnon spectra at finite temperature in yttrium iron garnet using a tight-binding model with nearest-neighbor exchange interaction. The spin reduction due to thermal magnon excitation is taken into account via the mean field approximation to the local spin and is found to be different at two sets of iron atoms. The resulting temperature dependence of the spin wave gap shows good agreement with experiment. We find that only two magnon modes are relevant to the ferromagnetic resonance.

In this paper, on the basis of tight-binding model and a generalized Green- function method as well as Lanczos algorithm procedure, the effects of the metal-molecule coupling(MMC) strength on the electronic transmission through a metal-single molecule-metal(MMM) system is investigated. Using the Landauer formalism we study some of the significant conductance properties of this system as a molecular wire. Our results show that with the increase of the length of the molecule, the conductance of the molecular wire decreases exponentially. With trans-polyacetylene (trans-PA) as the molecule, we calculate a characteristic time for electron transmission through the MMM system. This time scale measures the delay caused by tunneling through the MMC. Our calculations show that the conductance is sensitive to the MMC strength. The focus is on the significant relationship between this time scale and the strength of the metal-molecule(trans-PA) coupling.

Stanene, as a counterpart of graphene, but with much larger spin–orbit coupling (SOC) strength, has recently been synthesized experimentally. Based on first principle calculations and an effective model, we systematically study the electronic and topological properties of bulk stanene under vertical electric field and biaxial strain, which can be naturally introduced by substrates. We find that a topological nontrivial–trivial transition occurs under a critical vertical electric field and an insulator–metal transition happens under critical biaxial strains. We also systematically study the edge state of zigzag nanoribbons. We find that the topological edge state has strong nonlinear dispersion that is different from the previous oversimplified tight-binding (TB) model. A much more practical TB model is built, which captures the strongly nonlinear dispersion of the edge states very well. We investigate four magnetic configurations of the zigzag ribbon edge states in detail and find that the emergence of magnetism for the edge atoms and the magnetization direction have a remarkable impact on the spin-current-carrying edge channels. Furthermore, a half-metallic state can be induced in stanene nanoribbons by applying a transverse electric field, and opposite spin channels can be chosen by reversing the electric field direction. Our results are instructive for future research and applications on stanene and other related buckled systems.

Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model is highly useful for the calculation of many physical properties, for which first principle calculations are more demanding in computational terms when having a large number of atoms. Here, we present a set of Slater–Koster parameters for a tight-binding model that accurately reproduce the structure and the orbital character of the valence and conduction bands of single layer MX 2 , where M = Mo, W and X = S, Se. The fit of the analytical tight-binding Hamiltonian is done based on band structure from ab initio calculations. The model is used to calculate the optical conductivity of the different compounds from the Kubo formula.

We explore the electronic properties and exciton effects in short graphene nanoribbons (SGNRs), which have two armchair edges and two zigzag edges. Our results show that both of these two types of edges have profound effects on the electronic properties and exciton effects. Both the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) states are alternatively changed between the bulk and the edge states as the lengths of the zigzag edges increase, due to the competition between the states of the two types of edges. The energy gaps, as a function of the lengths of the armchair edges, will then induce two kinds of trends. Furthermore, two kinds of exciton energies and exciton binding energies are found, which can be understood through the two kinds of HOMO and LUMO states in SGNRs. In addition, we find that the three triplet exciton states are not totally energy degenerate in SGNRs due to the spin-polarized states on the zigzag edges.

Kwant is a Python package for numerical quantum transport calculations. It aims to be a user-friendly, universal, and high-performance toolbox for the simulation of physical systems of any dimensionality and geometry that can be described by a tight-binding model. Kwant has been designed such that the natural concepts of the theory of quantum transport (lattices, symmetries, electrodes, orbital/spin/electron-hole degrees of freedom) are exposed in a simple and transparent way. Defining a new simulation setup is very similar to describing the corresponding mathematical model. Kwant offers direct support for calculations of transport properties (conductance, noise, scattering matrix), dispersion relations, modes, wave functions, various Greenʼs functions, and out-of-equilibrium local quantities. Other computations involving tight-binding Hamiltonians can be implemented easily thanks to its extensible and modular nature. Kwant is free software available at http://kwant-project.org/ .

The temperature-dependent Coulomb screening and excitation spectrum of electrons in silicene are studied by the tight-binding model and the random-phase approximation. With the spin–orbit interaction, monolayer silicene is a narrow-gap semiconductor. At finite temperatures, the interplay between the intraband and interband transitions could lead to an undamped plasmon mode at low frequencies. The plasmon mode only exists in a limited region of temperature and momentum, corresponding to the constrained gap transition. Beyond that region, another damped plasmon mode dominates the excitation spectrum. The drastic change in the plasmon behavior might be observed experimentally, which could allow for the identification of the spin–orbit energy gap.