Brillouin Zone Research Articles

Topological interface and corner states of flexural waves in metamaterial plates with glide-symmetric holes

This study investigates the topological localization and propagation of flexural waves in metamaterial plates with perforated holes exhibiting glide symmetry. The dispersion relations of flexural waves in this mechanical system exhibit four-fold Dirac degeneracies at the M point of the Brillouin zone. By properly adjusting the rotation angles of the perforated holes, these degeneracies can be lifted up to create omnidirectional bandgaps, enabling nontrivial topological phases. Both numerical and experimental results demonstrate multiple topological states of flexural waves in the developed elastic metaplates, including dual-band helical interface states and anisotropic interface/corner states. The simple perforated metaplates with glide-symmetric holes provide novel, manufacturable platforms for the flexible manipulation of topological flexural waves, greatly facilitating potential applications such as energy harvesting and signal enhancement.

Proof of bulk-edge correspondence for band topology by Toeplitz algebra

Abstract We rigorously yet concisely prove the bulk-edge correspondence for general d-dimensional (dD) topological insulators in complex Altland-Zirnbauer classes, which states that the bulk topological number equals to the edge-mode index. Specifically, an essential formula is discovered that links the quantity expressed by Toeplitz algebra, i.e., hopping terms on the lattice with an edge, to the Fourier series on the bulk Brillouin zone. We then apply it to chiral models and utilize exterior differential calculations, instead of the sophisticated K -theory, to show that the winding number of bulk system equals to the Fredholm index of 1D edge Hamiltonian, or to the sum of edge winding numbers for higher odd dimensions. Moreover, this result is inherited to the even dimensional Chern insulators as each of them can be mapped to an odd dimensional chiral model. It is revealed that the Chern number of bulk system is identical to the spectral flow of 2D edge Hamiltonian, or to the negative sum of edge Chern numbers for higher even dimensions. Our methods and conclusions are friendly to physicists and could be easily extended to other physical scenarios.

Special-point approach for optical absorption coefficient calculations on two-dimensional self-assemblies of type-II perovskite quantum dots

All-inorganic perovskite quantum dots with the usual cubic shape have emerged as a successful and low-cost alternative to electronically functional nanomaterials motivating various fields of applications, including high-efficiency photovoltaics. Here, we present an efficient and almost analytic approach for optical absorption coefficient calculation on self-assembled perovskite quantum dot films with type-II band alignment. The approach takes advantage of the special point technique for integration over the two-dimensional Brillouin zone, which minimizes the computational cost. The set of special wave-vector points is generated using the Monkhorst and Pack method. The optical absorption spectrum for phenyl-C60-butyric acid methyl ester (PCBM)/CsPbI3quantum dot films is computed, in good agreement with the experiment assuming a homogeneous linewidth of 50 meV and considering a ten special-point set. We show that light absorption in these systems is a cooperative optoelectronic property resulting from the quantum-mechanical coupling between perovskite nanocubes, leading to extended system states. The generality of this approach makes it suitable for calculating the optical absorption coefficient in a broad class of perovskite quantum dot systems.

Interplay between metavalent bonds and dopant orbitals enables the design of SnTe thermoelectrics

Engineering the electronic band structures upon doping is crucial to improve the thermoelectric performance of materials. Understanding how dopants influence the electronic states near the Fermi level is thus a prerequisite to precisely tune band structures. Here, we demonstrate that the Sn-s states in SnTe contribute to the density of states at the top of the valence band. This is a consequence of the half-filled p-p σ-bond (metavalent bonding) and its resulting symmetry of the orbital phases at the valence band maximum (L point of the Brillouin zone). This insight provides a recipe for identifying superior dopants. The overlap between the dopant s- and the Te p-state is maximized, if the spatial overlap of both orbitals is maximized and their energetic difference is minimized. This simple design rule has enabled us to screen out Al as a very efficient dopant to enhance the local density of states for SnTe. In conjunction with doping Sb to tune the carrier concentration and alloying with AgBiTe2 to promote band convergence, as well as introducing dislocations to impede phonon propagation, a record-high average ZT of 1.15 between 300 and 873 K and a large ZT of 0.36 at 300 K is achieved in Sn0.8Al0.08Sb0.15Te-4%AgBiTe2.

Pressure-induced band gap enhancement and temperature-dependent thermoelectric characterization of semiconducting Transition Metal Chalcogenides LiMS (M = Cu, Ag)

The first principles study of Transition Metal Chalcogenides LiMS (M = Cu, Ag) has been conducted utilizing the concepts of Density Functional Theory (DFT). Both the compounds possess a cubic structure with space group F-43m. The mechanical stability of LiCuS and LiAgS has been predicted based on the values of elastic tensor. These Chalcogenides possess an interesting electronic band structure which reveals their semiconducting nature with a direct band gap. The electronic structure is further subjected to high pressure and the changes in band gap are deeply observed. For these materials, the changes in band gap in response to applied pressure suggest the possibility of their use in band gap engineering. The phonon curves are investigated over the Brillouin zone's high symmetry directions which reveal the lattice dynamical stability of the presently studied compounds. Moreover, the atoms present at different positions inside a crystal lattice exhibit vibrations of different intensities and in different directions which have been studied through the Eigenvector representations. The thermoelectric properties of LiCuS and LiAgS have been characterized using Boltzmann's theory over the range of temperature between 100 K and 1600 K. The calculated thermoelectric parameters reveal the high thermoelectric efficiency of these materials with excellent values of the figure of merit. The interesting properties of ternary Chalcogenides LiMS (M = Cu, Ag) make them promising candidates for thermoelectric applications.

Hole and electron spin lifetime in lightly n-doped silicon at low temperatures

We report on photoinduced inverse spin-Hall effect (ISHE) measurements as a function of the incident photon energy in the 4–50 K temperature range for a Pt/n-doped Si junction. Optical spin injection allows generating a spin-oriented population of electrons and holes around the Δ valleys and Γ point of the Si Brillouin zone, respectively. Spin-polarized carriers cross the Pt/Si contact and then enter the Pt overlayer, where spin-to-charge conversion occurs by means of spin-dependent scattering with Pt nuclei. For temperatures T up to 20 K, most of the dopants are not ionized, so that the electric field, stemming from the contact potential between Pt and Si, extends to the whole Si substrate, which becomes insulating, and only spin-oriented holes reach the Pt layer and contribute to the ISHE spectra. For T>20 K, donors are partially ionized, and the resulting space charge close to the Pt/Si interface leads to the formation of a Schottky contact where the electric field rapidly vanishes within a few micrometers. As a consequence, also spin-polarized electrons enter Pt by means of thermionic emission, contributing to the ISHE signal. We numerically solve the one-dimensional spin drift-diffusion equations for holes and electrons and estimate the temperature dependence of the spin lifetime in Si for both populations, demonstrating that Si may serve as a versatile platform for spintronic applications, able to leverage both electrons and holes.

Evolution of topological extended state in multidimensional non-Hermitian topolectrical circuits

The extended state pertains to the dispersion of the system's eigenfunctions across the whole lattice. Recent studies have shown that the non-Hermitian skin effect (NHSE) can reshape the wavefunction of topological modes. The localized states of topological modes within the bandgap gradually delocalized into extended states through the manipulation of NHSE. Here, we clarify the NHSE direction using the Bloch spectral winding numbers and reestablish the bulk-boundary correspondence through the non-Bloch winding numbers in the generalized Brillouin zone. We elucidate the formation of extended state by employing the localized decay length. Then, we have designed non-Hermitian topological circuits for experimental verification based on the voltage follower. The corner states, edge states, and extended states in 1D, 2D, and 3D circuits were observed through the measurement of node voltage. Our work can achieve the sustainable extended mode and provides significant cases for the analysis of topolectrical circuits.

Exploring topological phases in superconducting transition metal (Sc, Ti, V)-carbides

The combination of non trivial band topology and superconductivity, resulting in topological superconductivity, igniting a fervent pursuit in the realm of quantum materials. Through density functional theory and maximally localized Wannier functions, we delve into the electronic and topological properties of transition metal carbides ΛC (with Λ= Sc, Ti, V). Phonon dispersions guarantee the structural stability of these superconductors. Witness the presence of band inversion within the Brillouin Zone of TiC and VC, contrasting the absence of such band inversion in ScC. In addition, the nonzero Z2 topological invariant as well as the occurrence of Dirac cone in the surface spectrum of TiC and VC, unveil their topologically nontrivial character. These transition metal carbides emerge as promising candidates for probing the depths of topological superconductivity and unraveling the associated Majorana bound states.

A THEORETICAL STUDY OF THE PHYSICAL PROPERTIES OF HEXAGONAL GALLIUM NITRATE USING DENSITY FUNCTIONAL THEORY

First-principles calculations based on density functional theory (DFT) have been used to investigate structural, electronic, optical and thermodynamic aspects of the α-GaN crystal. Based on local density approximations (LDA), Generalized gradient approximation (GGA) and meta-generalized gradient approximation (m-GGA) functional methods, the band gap energies of α-GaN crystals have been estimated as 1.962 eV, 2.069 eV and 2.354 eV. The band gap energies that are presented in these studies are in accordance with the ones from the other experimental and theoretical studies. Besides, our findings give us knowledge about the electronic and optical properties of α-GaN crystal. The band gap energies in the α-GaN crystal are the key factors that define its electrical and optical characteristics. They are the energy range in which the electrons can be exited from the valence band to the conduction band, which in turn affects the material's conductivity and the ability of the material to absorb and emit light. The approximate of our results with the previous researches indicates the reliability of our findings and thus increases our knowledge of α-GaN's electronic and optical phenomena. The orbital characteristics of the Ga and N atoms were found by simulating the density of state and the partial density of state for α-GaN. Besides the analysis of the band structure, density of states and optical properties of the compound we also included. The results show that α-GaN has a direct bandgap, which is at the G point in the Brillouin zone. This is the reason for its great potential for the development of optoelectronic devices. Also, we use the three approximations that are given earlier to find the optical characteristics (the absorption coefficient) of the compound. In addition to that, the thermodynamic properties that can be calculated like Debye temperature, enthalpy, free energy, entropy and heat capacity enable us to understand the thermal behavior of the compound better. The heat capacity of α-GaN is detected to be 17.3 Jmole-1K-1, with a Debye temperature of 824.6K. This research will offer a detailed interpretation of α- G-N, covering all its basic properties and the possible applications in optoelectronic and electronic devices. The results of this study are very important and the new technologies that will be developed based on the α-GaN research will be very beneficial.

Temperature-tunable topological zero-refraction acoustic metamaterials

Zero-refractive index metamaterials have a wide range of applications in directional transmission and wave-front shaping due to their unusual acoustic properties. However, for most given acoustic topological metamaterials, the operating frequency is relatively fixed and the effect of temperature on their topological properties is rarely considered. Therefore, temperature-controlled tunable topological zero-refraction acoustic metamaterials are proposed in this paper. Firstly, a metamaterial with quadruple degenerate Dirac-like points at the center of the Brillouin zone is constructed, and the influence of temperature on the Dirac-like points is analyzed. The results show that the topological bandgap frequency range is more sensitive to temperature. The existence of pseudospin-polarized edge state is demonstrated by analysing the band structure of supercells with different topological phase phonon crystal. The topological zero-refraction property of the edge states outcoupled into free space is numerically demonstrated, and the non-contact active control of their operating frequencies can be realized by temperature. This study can provide a corresponding reference for the intelligent control of near-zero refractive index acoustic topological materials in elastic wave collimation and acoustic communication.

On the absorption coefficient of GaP1-xNx layers and its potential application for silicon photovoltaics

The absorption coefficient and the energy gap of GaP1-xNx layers has been obtained by spectroscopic ellipsometry for samples grown on Si(001) substrates by chemical beam epitaxy with N mole fractions in the range 0 ≤ x ≤ 0.081. The resulting absorption spectra exhibit a direct band-like behavior near the absorption edge. The absorption coefficient values increase with the N content, reaching values in the range α ∼ 1-2x104 cm−1 in the vicinity of the absorption edge below the original GaP direct bandgap, which are comparable to those obtained for high efficiency solar cell materials. Furthermore, dependence of the absorption coefficient with increasing N content points to a strong GaP Γ-like character of the conduction-band wave function of GaP1-xNx alloys near the Brillouin zone center at k = 0, as predicted by the band anticrossing model. Bandgap energy values obtained by spectroscopic ellipsometry are compared with previous values obtained by photoluminescence measurements on the same samples, observing a shift of about 50–100 meV. Finally, the value of the band anticrossing parameter coupling the N level and the host GaP conduction band has been obtained from the dependence of both, the bandgap and the absorption coefficient, with the N content (2.1 and 3.3 eV respectively).

Dirac fermions and spin transport in the SrVO3/SrTiO3 quantum well

The type-II Dirac fermions are characterized by a tilted Dirac cone and sustain exotic quantum transport phenomena. Here, we show the emergence of a type-II Dirac nodal loop in the SrVO3/SrTiO3 quantum well structure by density functional theory calculations and symmetry arguments. When the spin–orbit coupling (SOC) is neglected, the unavoidable crossing between two t2g bands gives rise to a nodal loop in the Brillouin zone, which is protected by the mirror symmetry. Such a nodal loop is fully gapped by including SOC, which results in a large spin Hall effect due to large spin Berry curvatures. Our findings add the unexplored functionality to oxide quantum wells and offer a practical platform to explore the interplay between topological fermions and spin transport phenomena.

Full-zone optical spin injection in AlxGa1−xAs alloys

Abstract Full-zone optical spin injection in Al x Ga1−x As alloys is investigated by analyzing the degree of circular polarization (DCP) of luminescence in a quantum well architecture. Aluminium content in AlGaAs barrier layers is varied to explore both the direct- and indirect-bandgap regimes. For all the samples, experimental data are compared with a 30-band k .p model addressing the band structure of the alloy and the optical spin injection over the entire Brillouin zone. We observe circularly polarized luminescence arising from the spin generation either around Γ or the L valley. We interpret the specific shape of the DCP within a framework accounting for smaller electron spin relaxation at the higher k points of the X valley of the AlGaAs barrier layer. Moreover, it is found that the presence of strain plays a vital role in governing the magnitude and shape of the DCP spectra for near band-edge excitation while exciting spin-polarized carriers in the direct-bandgap AlGaAs. We believe that these findings are important for the realization of AlGaAs-based spin-photonic devices aiming at possible applications in quantum technology.

Superconductivity in LaO: a density functional theory study with local, semilocal, and nonlocal exchange-correlation functionals

We studied the dynamical, electronic, and superconducting properties of LaO using a local (PZ), a semilocal (PBE), and three nonlocal correlation functionals (rVV10, vdW-DF2, and vdW-DF3) of the density-functional theory. We concluded that the nonlocal correlations have a marginal effect on the electronic band energies near the Fermi surface. However, the corresponding shifts in the density of states are relatively significant. In contrast, the phonon energies get modified by larger amounts, particularly for optical phonons. These variations in energies of optical phonons do not get reflected to the same degree in electron-phonon coupling constant, λ, from different functionals as their contribution in λ is minor that ranges from 21% to 33%. Moreover, the imperative role of Kohn anomalies and Fermi surface nesting for the electron-phonon coupling is reconfirmed. We also highlighted the role of the matrix elements that surpasses, in certain parts of the Brillouin Zone, all other factors including the Fermi surface nesting. The nonlocal correlation functional, vdW-DF2, gives significantly different results than other nonlocal as well as local/semilocal functionals due to excessive low energy phonons and larger phonon linewidth.

Excitation of high-quality quasi-BIC toroidal mode in a lattice perturbed terahertz metasurface

The bound state in continuum (BIC) is a phenomenon that describes the existence of nonradiative modes (dark modes) embedded in the continuum frequency range. However, an ideal BIC cannot be detected experimentally. The BIC can be transformed into a quasi-BIC by establishing a leaky channel to the radiation continuum. In this study, instead of the conventional asymmetric split ring resonator structure, a sharp quasi-BIC mode is excited in a symmetric split ring resonator (SRR) metasurface by the perturbation of the lattice constant of the unit cell via changing the interspacing distance between two adjacent SRRs. The quality factor of the quasi-BIC mode can be tuned by varying the interspacing of two SRRs, while the resonance frequency of the quasi-BIC mode remains stable. An eigenmode analysis confirms the presence of the quasi-BIC mode, while the ab initio Fano theory and a coupled oscillator model elucidate the radiative and nonradiative coupling mechanisms. The influence of geometric perturbations on the quasi-BIC mode is quantitatively assessed through the extracted fitting parameters, providing insights into the transition from the dark mode (ideal BIC) to the quasi-BIC mode. The terahertz time domain spectroscopy measurement demonstrates a signature of the quasi-BIC resonance mode as a result of the band folding in the first Brillouin zone induced by the doubling of the lattice constant.

Magnon confinement in a nanomagnonic waveguide by a magnetic Moiré superlattice

The study of moiré superlattices has revealed intriguing phenomena in electronic systems, including unconventional superconductivity and ferromagnetism observed in magic-angle bilayer graphene. This approach has recently been adapted to the field of magnonics. In this Letter, we investigate the confinement of spin waves in a nanomagnonic waveguide integrated on top of a magnetic moiré superlattice. Our numerical analysis reveals a magnonic flatband at the center of the Brillouin zone, created by a 3.5° twist in the moiré superlattice. The flatband, characterized by a high magnon density of states and a zero group velocity, allows for the confinement of magnons within the AB stacking region. The flatband results from the mode anticrossing of several different magnon bands, covering a wavevector range of nearly 40 rad/μm and a 166 nm wide spatial distribution of the magnon trapping in the waveguide. Our results pave the way for nanomagnonic devices and circuits based on spin-wave trapping in magnon waveguides.

First‐Principle Investigation of zb‐TiGe: A Promising Narrow Bandgap Semiconductor

Using first‐principle calculations, a new compound semiconductor based on titanium (Ti) is predicted. It has been observed that Ti when alloyed with germanium (Ge) can crystallize in the zincblende symmetry, and exhibits semiconducting nature with a narrow bandgap. To test the robustness of the semiconducting nature, the structural properties and electronic band structure have been modeled using three different exchange–correlation functionals, namely, local density approximation, generalized gradient approximation, and Perdew‐Burke‐Ernzerhof for solids. With a nominal composition of 1:1, TiGe exhibits a direct bandgap of 0.58 eV at the “X” point of the Brillouin zone. From lattice dynamics, the structural stability of the compound has been established. The new semiconductor is characterized in detail for its electronic band structure, carrier effective mass, charge density distribution, and linear optical properties. Zb‐TiGe exhibits large effective mass for conduction band holes and tentatively becomes a prototype system to study heavy holes resulting in carrier condensation at the bottom of the conduction band. The linear optical properties of the TiGe are found to be suitable for photosensitive devices in the infrared region. In addition, TiGe may find application in deep‐UV and far‐UV regions because of the surface plasmon resonance at 6.4 eV.

Theoretical investigations of optoelectronic properties, photocatalytic performance as a water splitting photocatalyst and band gap engineering with transition metals (TM = Fe and Co) of K3VO4, Na3VO4 and Zn3V2O8: a first-principles study.

First-principles density functional investigations of the structural, electronic, optical and thermodynamic properties of K3VO4, Na3VO4 and Zn3V2O8 were performed using generalized gradient approximation (GGA) via ultrasoft pseudopotential and density functional theory (DFT). Their electronic structure was analyzed with a focus on the nature of electronic states near band edges. The electronic band structure revealed that between 6% Fe and 6% Co, 6% Co significantly tuned the band gap with the emergence of new states at the gamma point. Notable variations were highlighted in the electronic properties of Na3V(1-x)Fe x O4, Na3V(1-x)Co x O4, K3V(1-x)Fe x O4, K3V(1-x)Co x O4, Zn3(1-x)V2(1-x)Co x O8 and Zn3(1-x)V2(1-x)Fe x O8 (where x = 0.06) due to the different natures of the unoccupied 3d states of Fe and Co. Density of states analysis as well as α (spin up) and β (spin down) magnetic moments showed that cobalt can reduce the band gap by positioning the valence band higher than O 2p orbitals and the conduction band lower than V 3d orbitals. Mulliken charge distribution revealed the presence of the 6s2 lone pair on Zn, greater population and short bond length in V-O bonds. Hence, the hardness and covalent character develops owing to the V-O bond. Elastic properties, including bulk modulus, shear modulus, Pugh ratio and Poisson ratio, were computed and showed Zn3V2O8 to be mechanically more stable than Na3VO4 and K3VO4. Optimal values of optical properties, such as absorption, reflectivity, dielectric function, refractive index and loss functions, demonstrated Zn3V2O8 as an efficient photocatalytic compound. The optimum trend within finite temperature ranges utilizing quasi-harmonic technique is illustrated by calculating thermodynamic parameters. Theoretical investigations presented here will open up a new line of exploration of the photocatalytic characteristics of orthovanadates.

Extracting Thermodynamic Properties of Carbyne from Tip-Enhanced Raman Scattering Images.

The measurement of thermodynamic properties for nanosystems is essential to comprehend the inherent characteristics of nanomaterials. Traditional spectroscopy measurements, such as Raman or ultraviolet-visible spectroscopies, are limited to offering insights near the Γ point in the Brillouin zone and thus cannot precisely determine the system's thermodynamic properties, for example, heat capacity. Utilizing the intrinsic broad momentum distribution in highly confined plasmonic fields, here we take sp-hybridized carbyne as a proof-of-the-principle example to show that ultrahigh-resolution tip-enhanced Raman scattering (TERS) images have the ability to access all k-points in the phonon Brillouin zone of one-dimensional nanosystems, allowing the comprehensive determination of vibrational features and heat capacity for finite carbon chains. Comparing phonon dispersion spectra and heat capacities under different boundary conditions, i.e., linear carbon chains and cyclic carbon molecules, we find that the heat capacities of linear structures converge more rapidly than the counterparts of cyclic structures to the benchmark of ideal carbyne. We also study the effects of different terminal groups in linear structures as well as the aromaticity in cyclic structures on heat capacity. This study provides a practical method for characterizing the thermodynamic properties of nanosystems, demonstrating the potential applications of TERS imaging in nanomaterial science.

The influence of resonant light pulses on high harmonic generation in solids

Abstract We have theoretically studied the high harmonic generation (HHG) in solids driven simultaneously by a mid-infrared (MIR) laser and a high-order harmonic pulse with energy around the band gap between the valence band and conduction band. By adding this resonant harmonic light pulse with the relative intensity ratio of 4\%, the high-order harmonic emission from the crystal is enhanced by 1-2 orders of magnitude. The yield of HHG in solid increases monotonically with the relative strength of the resonant harmonic pulses. In addition, we also found that HHG dynamics from the $k$ channel around the boundary of the Brillouin zone can be selectively enhanced by adjusting the frequency of the resonant high-order harmonic pulse. The resonance-enhanced HHG and $k$ channel selection effect in solids is also investigated by using the three-band semi-conductor Bloch equation for HHG in ZnO. We also find that the harmonic in the plateau region driven by adding a resonant light field to the strong MIR driving field has less red-shifted compared with the case driven by the MIR driving field alone.