Brillouin Zone Research Articles

First‐principles calculations on LaX3 (X: Sb, Sn) as electrode material for lithium‐ion batteries

AbstractUsing first‐principle calculations, we investigate the rare‐earth intermetallic compound LaX3 (X = Sb and Sn) as a cathode material for rechargeable lithium‐ion batteries (LIBs). The calculations have been performed to look into the stability of the structure and the electronic properties of host LaX3 as well as its lithiated phases, LixLa1−xX3 (0 < x ≤ 1). In this study, we have observed a structural phase transformation of these intermetallic compounds from a cubic to a tetragonal structure upon lithiation to host structure. The ground state energy is calculated using the WIEN2k package to determine the structure stability and volume change due to lithium addition, which is further used to calculate the formation energy, open circuit voltage (OCV), and lithium‐ion storage capacity. The equilibrium structural parameters for all the phases are determined by achieving a total energy convergence of 10−4 Ry. The estimated band structure along high‐symmetry lines in the first Brillouin zone and the total as well as partial density of states demonstrate unequivocally that the addition of lithium does not change the metallic nature of these electrode materials. We have also calculated the theoretical lithium‐ion storage capacity and OCV for all the compounds. Despite a higher value for OCV larger than 5 V, many of the investigated materials could not be found suitable from a synthesis point of view due to positive formation energies. The formation energy calculation shows that LaSb3, with a 50% concentration of Li, is the most stable compound out of those investigated here. The calculated OCV for Li0.5La0.5Sb3 is 4.27 V. This is substantially higher than the value obtained up to this point for LIBs, which ranges from 3.20 to 3.65 V/cell. These improved results related to the most stable alloy (Li0.5La0.5Sb3) investigated in this work indicate that it is necessary to check the experimental feasibility of its synthesis and actual device performance.

From Bulk to one-dimensional MoS2 nanochains: evolution of electronic, mechanical, and optical properties

We theoretically investigate the stability of a MoS2 nanochain, reporting its electronic, mechanical, and optical properties. The nanochain presents a semiconductor structure with a minute band gap of 67m eV compared to the larger gap bulk and monolayer structures. It is more malleable, enduring a maximum compressive (tensile) strain of 6% (6.5%). It is dynamically stable, showing no negative frequencies along its Brillouin zone (BZ) path. The nanochain is thermally stable at 300K, making it possible to synthesize as a freestanding structure. The optical properties of the bulk, monolayer, and 1D MoS2 materials are evaluated using the time-dependent density functional perturbation theory (TDDFPT) and compared to those determined via the independent particle approximation (IPA). Along the nanochain’s periodic x direction, the reflectivity retains a maximum value of ∼68% in the infrared (IR) region. Furthermore, its optical conductivity also exhibits a peak within the IR regime. These two features make such nanochains suitable as coating materials in applications involving infrared radiation or can even be exploited as conductive substrates in near-IR devices.

Terahertz-frequency plasmonic-crystal instability in field-effect transistors with asymmetric gate arrays

We present a theory for plasmonic crystal instability in a semiconductor field-effect transistor with a dual grating gate array, designed with strong asymmetry in the elementary cell of this “crystal”. We demonstrate that, under the action of a dc current bias, the Bloch plasma waves in the plasmonic crystal formed in this transistor develop the Dyakonov–Shur instability. By calculating the energy spectrum and instability increments/decrements—which govern the growth/decay of excitations within the plasmonic crystal—we analyze the dependence of the latter on the electron drift velocity and the extent of the structural asymmetry. In contrast with the corresponding problem for gate arrays with symmetric unit cells, the presence of finite plasma instability increments across the entire Brillouin zone is established. This important difference points to the possibility of exciting sustained, radiating, non-linear electron plasma oscillations in the instability endpoint of the asymmetric array. These structures should be readily implementable in common semiconductor heterostructures, using standard nanofabrication techniques, enabling operation at room temperature. Long-range coherence of the unstable plasma oscillations, generated in the elementary cells of the crystal, should dramatically increase the radiated THz electromagnetic power, making this approach a promising pathway to the generation of THz signals.

Designing moiré patterns by strain

Experiments conducted on two-dimensional twisted materials have revealed a plethora of moiré patterns with different forms and shapes. The formation of these patterns is usually attributed to the presence of small strains in the samples, which typically arise during their fabrication. In this paper we find that the superlattice structure of such systems actually depends crucially on the interplay between twist and strain. For systems composed of honeycomb lattices, we show that this can lead to the formation of practically any moiré geometry, even if each lattice is only slightly distorted. As a result, we show that under strain the moiré Brillouin zone is not a stretched irregular hexagon, but rather a primitive cell that changes according to the geometry of the strained moiré vectors. We identify the conditions for the formation of hexagonal moiré patterns arising solely due to shear or biaxial strain, thus opening the possibility of engineering moiré patterns solely by strain. Moreover, we study the electronic properties in such moiré patterns and find that the strain tends to suppress the formation of the flat moiré bands, even in the strain-induced hexagonal patterns analogous to those obtained by the twist only. Our paper explains the plethora of moiré patterns observed in experiments, and provides a solid theoretical foundation from which one can design moiré patterns by strain. Published by the American Physical Society 2024

Robustness and Tunability of Symmetric‐Protected Bound States in the Continuums and Quasi‐Bound States in the Continuums in Terahertz Metasurfaces

Symmetry‐protected bound states in the continuum (BICs), emerging at the point in the Brillouin zone of periodic lattices of scatters, are robust optical modes under modifications in the lattice if the C2 symmetry (two fold rotational symmetry) is preserved. In this study, the manipulation of these symmetry‐protected BIC and quasi‐BIC modes in a system comprising two metallic rods per unit cell by adjusting their lateral separation and displacement is focused on. With non‐symmetric systems under 180° rotation, two distinct coupling mechanisms resulting from changes in the lateral separation are investigated: the coupling of two half‐wavelength (λ/2) resonances and the coupling of two surface lattice resonances (SLRs). Notably, symmetric structures with minimal lateral separation cannot sustain BIC modes owing to the near‐field coupling between the rods. However, when the lateral separation is sufficiently large, the existence of a BIC mode supported by an SLR remains robust even with positional shifts. Furthermore, increasing the lateral separation and the shift displacement between the rods in asymmetric systems induces a redshift and a blueshift in the quasi‐BIC mode, respectively. This shift is attributed to the near‐field coupling effect between two rods, enabling the tunability of the resonance frequency with a high‐quality factor.

Generalized Optical Sum Rules for Light-Dressed Matter.

Light-driven matter can exhibit qualitatively distinct electronic and optical properties from those observed at equilibrium. We introduce generalized sum rules for the optical properties of light-driven molecules. Both classical and quantum light are considered. For classical light, the Floquet sum rules show that the sum of all Fourier components, indexed by n = -∞ to ∞, of the time-dependent dipole matrix elements between Floquet modes weighted by the corresponding quasienergy difference in the first Floquet Brillouin zone plus n driving frequency is a constant. Surprisingly, it is impossible to alter the energy exchange rate between matter and a perturbative external probe laser by a strong driving, even though the spectra can differ significantly from the bare ones. These developments provide guidance for the control of effective optical properties of matter by light fields.

Strain effects on electronic and dynamical properties of half-Heusler semiconductors: insights from Meta-GGA

In this study, we investigated the effects of mechanical strain, including both tensile and compressive strains, on the electronic properties and dynamical stability of two ternary half-Heusler compounds: TiIrSb and ZrIrSb. We employed the plan wave pseudo-potential method (PW-PP) within the density functional theory (DFT) framework. Our calculations were performed using both the GGA-PBE and Meta-GGA-SCAN approximations. Furthermore, to compute the phonon dispersion, we employed the R2SCAN functional instead of SCAN for both compounds, addressing numerical challenges encountered with the latter. In the absence of strain, our calculations revealed that both compounds exhibit semiconducting behavior, featuring an indirect band gap at identical locations in the Brillouin Zone. Notably, the SCAN functional consistently predicted a larger band gap compared to the corresponding values obtained with PBE for both compounds. Specifically, the band gap expanded significantly, creating a noticeable separation between the valence and conduction bands. For TiIrSb, it increased from 0.84 eV with PBE to 1.05 eV with SCAN, while for ZrIrSb, it increased from 1.41 eV with PBE to 1.71 eV with SCAN. Under the application of strains, both compounds demonstrated an increased band gap under compressive strain, while the application of tensile strain led to a decrease in the band gap, resulting in an indirect-to-direct band gap transition for ZrIrSb. Remarkably, under all strain values, whether tensile or compressive, the SCAN functional consistently exhibited a larger band gap compared to PBE, indicating its accurate description of the material’s electronic structure. The calculated Density of States (DOS) and Partial Density of States (PDOS) reveal that the valence band extremum (VBM) primarily consisted of Ti/Zr-d orbitals, while the conduction band maxima (CBM) predominantly involved strong hybridization between Ti/Zr-d, Ir-d, and Sb-p states. Notably, the SCAN functional predicted higher orbital contributions to Total Density of States (TDOS) compared to the PBE approximation. Importantly, both half-Heusler materials exhibited mechanical and dynamical stability under various strain conditions.

Superconductivity properties of Pd-Heusler rare earth from ab initio and isotropic Eliashberg function

Ab initio was employed to investigate the structural, electronic, and superconducting properties of the Heusler alloys Pd2TmSn, Pd2YbSn, and Pd2LuSn. The results reveal that these alloys exhibit both structural and dynamic stability in a cubic face-centered lattice. The isotropic Eliashberg function was used to calculate the superconductor properties. The phonon–electron couplings fall within the range characteristic of medium-coupling superconductors. Analysis of the Fermi surfaces identifies the presence of necks connecting the first Brillouin zones, which facilitate electron pairing. The calculated superconducting critical temperatures using the Allen–Dynes equation are in agreement with previous experimental and theoretical findings.

Ultra-narrowband and rainbow-free mid-infrared thermal emitters enabled by a flat band design in distorted photonic lattices

Most reported thermal emitters to date employing photonic nanostructures to achieve narrow bandwidth feature the rainbow effect due to the steep dispersion of the involved high-Q resonances. In this work, we propose to realize thermal emissions with high temporal coherence but free from rainbow effect, by harnessing a novel flat band design within a large range of wavevectors. This feature is achieved by introducing geometric perturbations into a square lattice of high-index disks to double the period along one direction. As a result of the first Brillouin zone halving, the guided modes will be folded to the Γ point and interact with originally existing guided-mode resonances to form a flat band of dispersion with overall high Q. Despite the use of evaporated amorphous materials, we experimentally demonstrate a thermal emission with the linewidth of 23 nm at 5.144 μm within a wide range of output angles (from −17.5° to 17.5°).

Manipulation of band gap in 1T-TiSe2 via rubidium-deposition

Abstract 1T-TiSe2 is a two-dimensional charge-density-wave (CDW) material that attracts great interest. A small band gap locates at the Fermi level separating the Ti d-bands and Se p-bands, which makes 1T-TiSe2 a promising candidate for realizing excitonic condensation. Here, we studied the band gap in 1T-TiSe2 using angle-resolved photoemission spectroscopy (ARPES). Instead of only focusing on the in-plane band dispersions, we obtained the detailed band dispersions of both conduction and valance bands along the out-of-plane direction. We found that, the conduction and valance bands split into multiple sub-bands in the CDW state due to band folding. As a result, the band gap between the Ti d-bands and Se p-bands reduces to ~25 meV and becomes a direct gap in the CDW state. More intriguingly, such band gap can be further reduced by the rubidium deposition. The band structure becomes semi-metallic in the rubidium-doped sample. Meanwhile, exotic gapless behaviors were observed at the p-d band crossing. Our result characterized the band gap of 1T-TiSe2 in three-dimensional Brillouin zone with unpreceded precision. It also suggests a closing of band gap or a potential band inversion in 1T-TiSe2 driven by rubidium-deposition.

Modulation instability in nonidentical metamaterial waveguide arrays by graph Laplacian approach

We theoretically investigate modulation instability (MI) in a nonidentical waveguide array, which is made up of positive and negative index metamaterial waveguides. The unit cell of the optical waveguide array consists of three waveguides arranged in a triangular manner. Waveguides 1 and 3 are made up of positive index material (PIM) channels and waveguide 2 is by negative index material (NIM) channels, as a result, they show different light propagation characteristics. We model this array of waveguides using a generalized nonlinear Schro¨dinger equation, replacing the Laplacian operator with the graph Laplacian. Following linear stability analysis, we will discuss MI for different values of transverse wave number, as it determines the order of the Brillouin zone. We also discuss the effect of input power on periodic MI in normal and anomalous dispersion regimes. Thus we report a comprehensive study on the MI and hence the better ways to generate and manipulate the solitons or ultra-short pulses in NIM PIM waveguide arrays.

Wave-Function Tomography of Topological Dimer Chains with Long-Range Couplings.

The ability to tailor with a high accuracy the intersite connectivity in a lattice is a crucial tool for realizing novel topological phases of matter. Here, we report the experimental realization of photonic dimer chains with long-range hopping terms of arbitrary strength and phase, providing a rich generalization of the Su-Schrieffer-Heeger model which, in its conventional form, is limited to nearest-neighbor couplings only. Our experiment is based on a synthetic dimension scheme involving the frequency modes of an optical fiber loop platform. This setup provides direct access to both the band dispersion and the geometry of the Bloch wave functions throughout the entire Brillouin zone allowing us to extract the winding number for any possible configuration. Finally, we highlight a topological phase transition solely driven by a time-reversal-breaking synthetic gauge field associated with the phase of the long-range hopping, providing a route for engineering topological bands in photonic lattices belonging to the AIII symmetry class.

Brillouin Klein space and half-turn space in three-dimensional acoustic crystals

The Bloch band theory and Brillouin zone (BZ) that characterize wave-like behaviors in periodic mediums are two cornerstones of contemporary physics ranging from condensed matter to topological physics. Recent theoretical breakthrough revealed that, under the projective symmetry algebra enforced by artificial gauge fields, the usual two-dimensional (2D) BZ (orientable Brillouin two-torus) can be fundamentally modified to a non-orientable Brillouin Klein bottle with radically distinct manifold topology. However, the physical consequence of artificial gauge fields on the more general three-dimensional (3D) BZ (orientable Brillouin three-torus) was so far missing. Here, we theoretically discovered and experimentally observed that the fundamental domain and topology of the usual 3D BZ can be reduced to a non-orientable Brillouin Klein space or an orientable Brillouin half-turn space in a 3D acoustic crystal with artificial gauge fields. We experimentally identify peculiar 3D momentum-space non-symmorphic screw rotation and glide reflection symmetries in the measured band structures. Moreover, we experimentally demonstrate a novel stacked weak Klein bottle insulator featuring a nonzero Z2 topological invariant and self-collimated topological surface states at two opposite surfaces related by a nonlocal twist, radically distinct from all previous 3D topological insulators. Our discovery not only fundamentally modifies the fundamental domain and topology of 3D BZ, but also opens the door towards a wealth of previously overlooked momentum-space multidimensional manifold topologies and novel gauge-symmetry-enriched topological physics and robust acoustic wave manipulations beyond the existing paradigms.

Effects of the in-plane uniaxial and biaxial strains on the electronic and optical properties of the graphene/β-Si3N4 heterostructure

Van der Waals heterostructures can enable adjustment of graphene's electronic properties, which is important for the application of graphene-based electronic devices. The structural, electronic and optical properties of heterostructures composed of graphene and β-Si3N4 under different strain conditions are studied in this paper using first-principle calculation. The result shows that the heterojunction constituted with β-Si3N4 opens a small bandgap at the Brillouin zone Γ, which is about 0.061 eV, and the bandgap is highly sensitive to the direction and magnitude of strain. Under uniaxial compressive (tensile) strain, the heterojunction bandgap increases linearly, reaching 1.543 eV and 1.079 eV at -11% and 11%, respectively; under biaxial strain, the heterojunction bandgap decreases linearly with the compressive strain, decreasing to 0.056 eV at -11%, and increases linearly with the tensile strain, reaching 0.069 at 11%. And the rate of the bandgap under uniaxial strain is larger than that under biaxial strain, which suggests that the uniaxial strain regulation is more effective. Optical property study shows that uniaxial (biaxial) compressive strain improves the light absorption of the heterojunction in the blue-ultraviolet region band, especially when the uniaxial compressive strain reaches 9%, the light absorption of the heterojunction increases significantly in the whole spectral interval. These research results will provide a theoretical basis for the practical applications of graphene and β-Si3N4 heterostructures in the fields of pressure sensors and optical modulators.

Multiple skin transitions in two-band non-Hermitian systems with long-range nonreciprocal hopping

Non-Hermitian skin effect (NHSE) is a prominent feature in non-Hermitian physics, leading to novel topological properties and expanding the traditional energy band theories. In this paper, we investigate a two-band non-Hermitian system in which multiple skin transitions are induced by long-range nonreciprocal hopping. The spectral winding number under periodic boundary conditions reveals the localization directions of skin states. Further, we present the analytical solution of transition points by tracing the self-intersecting points on the complex plane. Interestingly, the current system exhibits the abundant NHSEs, including the normal, W-shaped, and bipolar localization properties, which the eigenstate distributions and the generalized Brillouin zone can clearly illustrate. We also provide a phase diagram to represent the skin transition properties of the system comprehensively. Further, we demonstrate that the multimer non-Hermitian lattices also present the anomalous skin effect and multiple transitions, which occur in the region of the bulk band touching, the same as the two-band lattice. Moreover, a feasible scheme is proposed to realize the current non-Hermitian system with long-range nonreciprocal hopping by a topoelectrical circuit. This work further supplies the content of skin transitions and may help us explore more plentiful localization features in the two-band non-Hermitian systems.

A compact approach to higher-resolution resonant inelastic x-ray scattering detection using photoelectrons

The detection of inelastically scattered soft x-rays with high energy resolution usually requires large grating spectrometers. Recently, photoelectron spectrometry for analysis of x-rays (PAX) has been rediscovered for modern spectroscopy experiments at synchrotron light sources. By converting scattered photons to electrons and using an electron energy analyser, the energy resolution for resonant inelastic x-ray scattering (RIXS) becomes decoupled from the x-ray spot size and instrument length. In this work, we develop PAX towards high energy resolution using a modern photoemission spectroscopy setup studying Ba2Cu3O4Cl2 at the Cu L 3-edge. We measure a momentum transfer range of 24% of the first Brillouin zone simultaneously. Our results hint at the observation of a magnon excitation below 100 meV energy transfer and show intensity variations related to the dispersion of dd-excitations. With dedicated setups, PAX can complement the best and largest RIXS instruments, while at the same time opening new opportunities to acquire RIXS at a range of momentum transfers simultaneously and combine it with angle-resolved photoemission spectroscopy in a single instrument.

Study of the Physical Properties of the Li2CuO2 Compound

In this paper, we investigate the electronic, thermodynamic, Elastic and optical properties of the compound Li2CuO2 by using the density functional theory (DFT) under the Hubbard correction term U. Such approach allows us to gain an in-depth apprehension of the band structure, density of states, as well as the specific optical properties of compound Li2CuO2. Our results revealed that the studied material Li2CuO2 displays energy band gap values of 2.008 eV for the up spin structure and 1.582 eV for the down spin structure. In particular, the indirect bandgap is situated at the Γ point of the valence band maximum (VBM) and the M point of the conduction band minimum (CBM) points of the Brillouin zone. Moreover, we carried out a more precise analysis of the optical properties of the Li2CuO2 compound, including the dielectric function, absorption coefficient, conductivity, and extinction coefficient. These parameters give essential informations for evaluating the optical behavior of the Li2CuO2 in different practical applications. In particular, we have also investigated the thermodynamic properties of the studied compound, such as the heat capacity and the Debye temperature. This contributes to a better understanding of the compound's thermal behavior. We believe that our findings are of crucial importance in evaluating the material's stability and reactivity under various thermal circumstances.

Distance‐Driven Terahertz Metallic Metasurface Supporting QGM in the Continuum

AbstractThe metasurfaces that support high‐Q resonances can provide ultra‐sharp resonance and achieve strong light‐matter interaction, which promotes their application in various fields such as sensing, lasing, and imaging. Bound modes, unable to radiate into free space, can be transformed into quasi‐bound modes and coupled with external radiation, achieving high‐Q resonances. For periodic structures, by introducing appropriate periodic perturbations, the guided modes (GMs) below the light line can be exposed above the light line, forming the high‐Q quasi‐guide modes (QGMs). Herein, a metallic metasurface is designed that supports the QGM in the continuum by introducing the Brillouin zone folding strategy. The simulation and experiment demonstrate that the GM below the light line can be transformed into the QGM in the continuum by tuning the distance parameter, and a typical “electromagnetic‐induced transparency‐like (EIT‐like)” spectrum is observed. The design unlocks additional degrees of freedom for generating high‐Q metallic metasurface. The advantage of avoiding the production of asymmetric defects contributes to releasing the strict requirement on manufacturing precision. The combination of the metallic metasurface supporting QGM resonance with high‐Q factors and the flexible substrate can improve the performance of the flexible devices and broaden its application in terahertz optoelectronic devices.

Damping prediction of highly dissipative meta-structures through a wave finite element methodology

Aiming at accurately predicting the global Damping Loss Factor (DLF) for Highly Dissipative Structures (HDS), the current study uses the Wave Finite Element (WFE) methodology. It starts by deriving the forced responses of a Unit Cell (UC) representative of the periodic meta-structure. Then it computes the DLF of the wave via the power balance. The Bloch expansion is employed. The response to a point force applied to the periodic structure is decomposed in the Brillouin zone, allowing the prediction via integration over the wavespace. The global DLF is derived based on the Power Input Method (PIM). The accuracy of the methodology is demonstrated through several cases from simple panels to complex meta-structures. For HDS, results of General Laminated Model (GLM) is exploited for wave DLF and PIM based on Finite Element Method (FEM) data is provided as reference approach for global DLF. The study discusses the influence of bending waves on the DLF estimation for HDS. A final case study with a meta-structure is also offered. The later consists of a doubly periodic coated sphere in a host rubber, it demonstrates the importance of Bloch modes.

Properties of nanostructured hematite prepared by various coating techniques for potential PEC water splitting applications

In this study, hematite (α-Fe2O3) thin films were synthesized using dip coating and spray pyrolysis techniques on fluorine-doped tin oxide substrates, and the morphological, optical, and structural properties of the hematite were studied. Six peaks were identified for both techniques from X-ray diffraction measurements. The (104) and (110) phases which are the main peaks describe the corundum structure of α-Fe2O3 while other peaks further confirm the formation of high purity α-Fe2O3. Raman spectroscopy revealed seven vibrational modes (two A1g and five Eg modes) of α-Fe2O3 were observed within the first Brillouin zone. Field emission scanning electron microscopy revealed mesoporous hematite nanospheres. The grain sizes were determined by average grain intercept and estimated as 45.8 ± 0.5 and 50.0 ± 0.5 nm respectively for films prepared by spray pyrolysis and dip-coating. Ultraviolet–visible spectroscopy results showed good absorbance for both techniques with the absorbance onset at 597 nm for dip coated films as compared to onset at 609 nm for spray pyrolysis films. From this work it was determined that coating techniques can affect the grain sizes of hematite films. This could potentially contribute to improved absorption of light for photoelectrochemical water splitting applications.