High-symmetry Points Research Articles

Topological material in the III–V family: Heteroepitaxial InBi on InAs

InBi(001) is formed epitaxially on InAs(111)-A by depositing Bi onto an In-rich surface. Angle-resolved photoemission measurements reveal topological electronic surface states, close to the M¯ high symmetry point. This demonstrates a heteroepitaxial system entirely in the III–V family with topological electronic properties. InBi shows coexistence of Bi and In surface terminations, in contradiction with other III–V materials. For the Bi termination, the study gives a consistent physical picture of the topological surface electronic structure of InBi(001) terminated by a Bi bilayer rather than a surface formed by splitting to a Bi monolayer termination. Theoretical calculations based on relativistic density functional theory and the one-step model of photoemission clarify the relationship between the InBi(001) surface termination and the topological surface states, supporting a predominant role of the Bi bilayer termination. Furthermore, a tight-binding model based on this Bi bilayer termination with only Bi–Bi hopping terms, and no Bi–In interaction, gives a deeper insight into the spin texture. Published by the American Physical Society 2024

Impact of Acoustic and Optical Phonons on the Anisotropic Heat Conduction in Novel C-Based Superlattices.

C-based XC binary materials and their (XC)m/(YC)n (X, Y ≡ Si, Ge and Sn) superlattices (SLs) have recently gained considerable interest as valuable alternatives to Si for designing and/or exploiting nanostructured electronic devices (NEDs) in the growing high-power application needs. In commercial NEDs, heat dissipation and thermal management have been and still are crucial issues. The concept of phonon engineering is important for manipulating thermal transport in low-dimensional heterostructures to study their lattice dynamical features. By adopting a realistic rigid-ion-model, we reported results of phonon dispersions ωjSLk→ of novel short-period XCm/(YC)n001 SLs, for m, n = 2, 3, 4 by varying phonon wavevectors k→SL along the growth k|| ([001]), and in-plane k⟂ ([100], [010]) directions. The SL phonon dispersions displayed flattening of modes, especially at high-symmetry critical points Γ, Z and M. Miniband formation and anti-crossings in ωjSLk→ lead to the reduction in phonon conductivity κz along the growth direction by an order of magnitude relative to the bulk materials. Due to zone-folding effects, the in-plane phonons in SLs exhibited a strong mixture of XC-like and YC-like low-energy ωTA, ωLA modes with the emergence of stop bands at certain k→SL. For thermal transport applications, the results demonstrate modifications in thermal conductivities via changes in group velocities, specific heat, and density of states.

Topologically protected bound modes in non-neighboring hexagonal lattices

In the last decade, the study of wave localization and guiding has gained a renewed interest thanks to the introduction of the concept of topological protection. Originally developed in the field of quantum mechanics, topological protection has successively inspired the search for its analogue in other physical domains, including elasticity. In this context, periodic hexagonal lattices have been proposed as ideal candidates to realize these concepts. In this work, we explore the dynamic behavior of discrete hexagonal lattices with third nearest neighbor connections. First, the formation and transition of multiple Dirac cones above a critical value of the relative stiffness between the first and third nearest neighbor connections is derived. Then, the formation of extremely localized modes (i.e., bound modes) at the interface between regions formed by lattices which are inverted copies of each other is demonstrated. Our results show that this localization derives from a type of interface satisfying a point reflection symmetry for which the considered chain decouples into two identical copies at the high symmetry point of the Brillouin zone. Our findings open novel avenues for topological waveguiding and confinement with potential applications in surface acoustic wave devices.

A comprehensive DFT Study of the electronic structure and optical properties of Iodine-based halide double perovskites for photovoltaic applications

This study aims to explore the electronic structure, thermodynamic, mechanical stability, and optical response of Iodine-based ordered vacancy double halide perovskite compounds through the application of density functional theory. The two compounds Cs2ZrI6 and Rb2ZrI6 exhibit thermodynamic stability, with displaying particularly notable. Moreover, analysis of the calculated coefficients of elastic stiffness confirms the mechanical stability of all materials under ambient pressure conditions. By using the Density Functional Theory with Spin-Orbit Coupling (SOC), it was observed that Cs2TeI6 and Rb2TeI6 possess an indirect band gap located between the X and L high-symmetry points, this show that Cs2TeI6, Rb2ZrI6, Cs2HfI6, and Rb2HfI6 are identified as direct semiconductor compounds. Moreover, the band gap values of X2YI6 (where X = Cs, Rb, and Y = Te, Zr, and Hf) exhibit an increasing trend as we progress along the alkali and transition metal elements in the periodic table, ranging from 1.422 eV for Cs2TeI6 to 2.465 eV for Rb2TeI6. Besides, the optical behavior of the visible light show that X2YI6 compounds have a high absorption of about 70%, reflectance of 30%, and a low transmittance. Thanks to their advantageous bandgap, enduring stabilities, and effective absorption of visible light, Cs2TeI6 and Rb2TeI6 hold significant promise for a wide range of electronic and optoelectronic applications, particularly in photovoltaics.

Large-Area Perovskite Nanocrystal Metasurfaces for Direction-Tunable Lasing.

Perovskite nanocrystals (PNCs) are attractive emissive materials for developing compact lasers. However, manipulation of PNC laser directionality has been difficult, which limits their usage in photonic devices that require on-demand tunability. Here we demonstrate PNC metasurface lasers with engineered emission angles. We fabricated millimeter-scale CsPbBr3 PNC metasurfaces using an all-solution-processing technique based on soft nanoimprinting lithography. By designing band-edge photonic modes at the high-symmetry X point of the reciprocal lattice, we achieved four linearly polarized lasing beams along a polar angle of ∼30° under optical pumping. The device architecture further allows tuning of the lasing emission angles to 0° and ∼50°, respectively, by adjusting the PNC thickness to shift other high-symmetry points (Γ and M) to the PNC emission wavelength range. Our laser design strategies offer prospects for applications in directional optical antennas and detectors, 3D laser projection displays, and multichannel visible light communication.

Prediction of Intriguing Valley Properties in Two-Dimensional Hf2TeIX (X = I, Br) Monolayers

The valley degree of freedom, as a new information carrier, is important for basic physical research and the development of advanced devices. Herein, using first-principle calculations, we predict that two-dimensional Hf2TeIX (X = I, Br) monolayers harbor intriguing valley properties. Without considering spin–orbit coupling (SOC), the Hf2TeI2 monolayer has a semi-metallic nature, with Dirac cones located at the high-symmetry point K, and feature, with considerable Fermi velocity. When the SOC is taken into account, a band gap opening of 271 meV can be observed at the Dirac cones. More interestingly, the Hf2TeIBr monolayer exhibits intrinsic spatial inversion symmetry breaking, which leads to the emergence of valley-contrasting physics under SOC. This is demonstrated by the presence of spin–valley splitting and opposite Berry curvature at adjacent K points. Besides, the spin–valley splitting, the band gap and magnitude of the Berry curvature of the Hf2TeIBr monolayer can be effectively tuned by strain engineering. These findings contribute significantly to the design of valleytronic devices and extend opportunities for exploring two-dimensional valley materials.

Investigation of phase stability and martensitic transformation of all-d-metal Heusler alloys Fe2VIr and Fe2TaIr in high pressure: A first-principles study

First-principles calculations are used to investigate the phase stability and martensitic transformation of two new all-d-metal Heusler alloys Fe2VIr and Fe2TaIr at 0–50 GPa. The difference in phase stability between Fe2VIr and Fe2TaIr is due to the effect of d-d orbital hybridisation between different atoms and the appearance of triply degenerate in the pressure-induced phonon optical modes. The softening behaviour of the transverse phonon mode along the high symmetry point X is responsible for the martensitic transformation of Fe2TaIr. We also observed the softening of the shear elastic constant C′ = (C11-C12)/2. Strong Fe-Fe magnetic coupling, softening of transverse acoustic phonon modes and anomalous softening of C′ awaken the martensitic transformation. Low-frequency phonon hybridisation of the heavy elements Ta and Ir is the driving force behind the softening. A surprising phenomenon is found during tetragonal deformation of the structure of Fe2TaIr at 45 GPa, whereby the structure break through the energy barrier of the leap and produced a tetragonal martensitic phase with a much lower energy. It may imply that pressure-induced Fe2TaIr produced a premartensitic phase. This work presents a detailed analysis of the anomalous softening behaviour of Fe2TaIr and the mechanism of the pressure-induced martensitic transformation. A new idea is proposed for an in-depth study of the martensitic phase transition precursor reaction.

Kondo breakdown in multi-orbital Anderson lattices induced by destructive hybridization interference

In this paper we consider a multi-band extension to the periodic Anderson model. We use a single site DMFT(NRG) in order to study the impact of the conduction band mediated effective hopping of the correlated electrons between the correlated orbitals onto the heavy Fermi-liquid formation. Whereas the hybridization of a single impurity model with two distinct conduction bands always adds up constructively, T_{K}\propto \exp(-\mathrm{const}\, U/(\Gamma_1+\Gamma_2))TK∝exp(−constU/(Γ1+Γ2)), we show that this does not have to be the case in lattice models, where, in remarkable contrast, also an low-energy Fermi-liquid scale T_0\propto \exp(-\mathrm{const}\, U/(\Gamma_1-\Gamma_2))T0∝exp(−constU/(Γ1−Γ2)) can emerge due to quantum interference effects in multi-band models, where UU denotes the local Coulomb matrix element of the correlated orbitals and \Gamma_iΓi the local hybridization strength of band ii. At high symmetry points, heavy Fermi-liquid formation is suppressed which is associated with a breakdown of the Kondo effect. This results in an asymptotically scale-invariant (i.e., power-law) spectrum of the correlated orbitals \propto|\omega|^{1/3}∝|ω|1/3, indicating non-Fermi liquid properties of the quantum critical point, and a small Fermi surface including only the light quasi-particles. This orbital selective Mott phase demonstrates the possibility of metallic local criticality within the general framework of ordinary single site DMFT.

Non-magnetic layers with a single symmetry-protected Dirac cone: Which additional dispersions must appear?

In two-dimensional (2D), non-magnetic materials, a single Dirac cone at high-symmetry point (HSP) of the Brillouin zone (BZ), akin to the one in graphenes’ band structure, cannot appear as the only quasiparticle at the Fermi level. Here we found two layer groups with time-reversal symmetry, among all possible both without and with spin-orbit coupling, that host one Dirac cone at HSP and we show which additional dispersions appear: a pair of Dirac lines on opposite BZ edges and a pair of Dirac cones that can be moved but not removed by symmetry preserving perturbations, on the other two BZ edges. We illustrate our theory by a tight-binding band structure and discuss real 2D materials that belong to one of the two symmetry groups. Finally, we single out smaller or bigger discrepancies among the published papers on the same or related topic.

Single pair of charge-2 Dirac and charge-2Weyl phonons in GeO2

Abstract The presence of a pair of Weyl and Dirac points (WP–DP) in topological semimetal states is intriguing and sought after due to the effects associated with chiral topological charges. However, identifying these states in real materials poses a significant challenge. In this study, by means of first-principles calculations we predict the coexistence of charge-2 Dirac and charge-2 Weyl phonons at high-symmetry points within a noncentrosymmetric P41212 space group. Furthermore, we propose GeO2 as an ideal candidate for realizing these states. Notably, we observe two distinct surface arcs that connect the Dirac and Weyl points across the entire Brillouin zone, which could facilitate their detection in future experimental investigations. This study not only presents a tangible material for experimentalists to explore the topological properties of WP–DP states but also opens up new avenues in the quest for ideal platforms to study chiral particles.

Crystal facet/interface anchored Janus activity of BiOBr in driving photocatalytic water splitting

Constructing Janus junctions is expected to provide a novel perspective for analyzing the intrinsic photocatalytic activity of bismuth oxyhalide. Herein, Janus-typed BiOBr(010)/BiOBr(001) homojunction with efficiently photocatalytic H2 evolution has been achieved by a hydrothermal synthesis. The experimental results show that the designed Janus-typed junction can effectively elevate the carrier lifetime, significantly enhance the photocurrent, and prominently reduce the overpotential. The potential difference (0.34 eV) between (010) facet and (001) facet can drive the carrier transport at the interface for Janus junctions. Theoretical calculations indicate that the designed Janus junction has a stable mechanical structure, providing certain support for the long lifetime of the photocatalyst in the photocatalytic process. The carrier distributions in the Janus junction exhibit the typical characteristic distribution. Interestingly, the photo-generated electrons are only localized in BiOBr(001) component, which embodies significantly a role of n-type semiconductor. This essentially activates HER activity (32 µmol/h g−1) of Janus junction. The holes preferentially localize in the BiOBr(010) component of Janus junction. This component undertaking p-type role reduces the free energy of the rate determining step (from OH* to O*) in the oxygen evolution process (0.88 eV). The Janus junction intensively suppresses the carrier recombination probability at the high symmetry point (reciprocal space) in BiOBr. Ab initio molecular dynamics calculations show that the adsorbed water is easy to decompose on the surface of Janus junction. The obtained results of the photocatalytic water splitting further confirm that the designed BiOBr(010)/BiOBr(001) has Janus characteristics, which are consistent with theoretical calculations and tracer tracing results. The diffusion characteristics of hydrogen also evidence that the interaction of the internal electric field in the Janus junction can drive the HER performance. Additionally, these results offer us a unique angle of view to regulate the charge carrier dynamics by the highly oriented facet coupling for the layered semiconductor.

Electronic structure of noncentrosymmetric B20 compound HfSn and tuning of multifold band-crossing points

We present a detailed theoretical study of the electronic structure of hafnium tin HfSn crystallizing in a B20 structure, renowned for the diversity of physical and peculiar topological properties. The chiral crystal structure of these materials protects multifold band crossings located at high-symmetry points. We employ density functional methods to reveal basic features of the band structure and Fermi surface topology of HfSn, on top of which a tight-binding model is built. The compound exhibits a fourfold band crossing pinned at the Γ point. We investigate routes that can shift such crossings towards the Fermi level, offering a way to possibly tune the compound's properties. Specifically, we show that the energy position of the fourfold crossing can be easily manipulated via external perturbations such as strain and pressure. Considering that this point carries a topological charge larger than 1, such tuning is of great importance. We anticipate that the approach presented in the current study can be utilized to investigate symmetry-protected crossings in a wide class of materials. Published by the American Physical Society 2024

Spin-orbit coupling effects in single-layer phosphorene

The electronic band structure of monolayer phosphorene is thoroughly studied by considering the presence of spin-orbit interaction. We employ a multiorbital Slater-Koster tight-binding approach to derive effective k·p-type Hamiltonians that describes the dominant spin-orbit coupling (SOC) effects of the Rashba and intrinsic origin at the high Γ and S high symmetry points in phosphorene. In the absence of SOC effects a minimal admixture of pz and py atomic orbitals suffices to reproduce the well-known anisotropy of highest valence and the lowest conduction bands at the Γ point, consistent with density functional theory (DFT) and k·p methods. In contrast, the inclusion of the px and s atomic orbitals are rather crucial for an adequate description of the SOC effects in phosphorene at low energies, particularly at the S point. We introduce useful analytical expressions for the Rashba and intrinsic SOC parameters in terms of the relevant Slater-Koster integrals. In addition, we report simple formulas for the interband dipole strengths, revealing the nature of the strong anisotropic behavior of its lower bands. Our findings can be useful for further studies of electronic and spin transport properties in monolayer phosphorene and its nanoribbons. Published by the American Physical Society 2024

Symmetry-Shaped Singularities in High-Temperature Superconductor H3S.

The superconducting critical temperature of H3S ranks among the highest measured, at 203 K. This impressive value stems from a singularity in the electronic density-of-states, induced by a flat-band region that consists of saddle points. The peak sits right at the Fermi level, so that it gives rise to a giant electron-phonon coupling constant. In this work, we show how atomic orbital interactions and space group symmetry work in concert to shape the singularity. The body-centered cubic Brillouin Zone offers a unique 2D hypersurface in reciprocal space: fully connecting squares with two different high-symmetry points at the corners, Γ and H, and a third one in the center, N. Orbital mixing leads to the collapse of fully connected 1D saddle point lines around the square centers, due to a symmetry-enforced s-p energy inversion between Γ and H. The saddle-point states are invariably nonbonding, which explains the unconventionally weak response of the superconductor's critical temperature to pressure. Although H3S appears to be a unique case, the theory shows how it is possible to engineer flat bands and singularities in 3D lattices through symmetry considerations.

An Exploration of the Phonon Frequency Spectrum and Born–von Karman Periodic Boundary Conditions in 1D and 2D Lattice Systems Using a Computational Approach

Periodic boundary conditions (PBCs) are a pivotal concept in the treatment of ideal lattices of infinite extent as a finite lattice. Most undergraduate texts that delve into the analytical treatment of lattice dynamics solve the problem in the reciprocal space with an implicit assumption of PBCs. While the traditional approach centered in the reciprocal or [Formula: see text]-space is elegant for simple one-dimensional lattice structures, the method becomes mathematically cumbersome for more complex lattices with real-world applications, such as a honeycomb lattice involving a [Formula: see text] secular determinant. In this work, we have explored the solution of lattice dynamics in direct space numerically, by constructing unit cells through an explicit implementation of Born–von Karman PBCs and solving the lattice dynamical equations in the displacement–time domain using the fourth-order Runge–Kutta algorithm. The Fast Fourier Transform technique is then used to obtain the phonon frequency spectrum corresponding to the computed instantaneous displacements. The fidelity of the model is validated by the agreement of the computational results obtained for the phonon spectrum at high symmetry points in the Brillouin zone with the analytical values for the given problem. Initially, the dynamics and the phonon spectrum are explored for monatomic and diatomic linear lattices which serve to act as introductory cases for the approach before investigating the 2D monatomic square and honeycomb lattices using the nearest and next-nearest neighbor approximations. A short-range force constant model employing the central forces and angular forces is used for the monatomic square lattice to account for the interatomic interactions. Our computational approach is expected to be physically more intuitive for a student for visualizing the periodicity of a given lattice and understanding its related dynamics. The approach demonstrates the usage of Born–von Karman PBCs in constructing a unit cell that effectively captures the dynamics of a lattice system, complementing the traditional secular determinant formalism. The work also illustrates an instance of how the computer programming can be used as a tool to empower the students to explore abstract concepts in physics. A honing of programming and computational skills of students enables them to interact with dynamic models in physics and gain deeper insight into the real-world applications of physics principles. Target group of this work is the students and educators at undergraduate level who seek a thorough and didactic comprehension of lattice dynamics.

PH-NODE: A DFPT and finite displacement supercell based python code for searching nodes in topological phononic materials

Exploring the topological physics of phonons is fundamentally important for understanding various practical applications. Here, we present a density-functional perturbation theory and finite displacement supercell based Python 3 software package called PH-NODE for efficiently computing phonon nodes present in real material through a first-principles approach. The present version of the code is interfaced with the WIEN2k, Elk, and ABINIT packages. In order to benchmark the code, six different types of materials are considered, which include (i) FeSi, a well-known double-Weyl point; (ii) LiCaAs, a half-Heusler single-type-I Weyl topological phonon (TP); and (iii) ScZn, coexisting nodal-line and nodal-ring TPs; (iv) TiS, six pairs of bulk Weyl nodes; (v) CdTe, type-II Weyl phonons; (vi) CsTe, coexisting TP and quadratic contact TP. In FeSi, the node points are found at Γ(0,0,0) and R(0.5,0.5,0.5) high symmetric points. Also, there are 21 energy values at which the node points are situated, corresponding to the full Brillouin zone. For LiCaAs, the previously reported literature claims that there is a node point along the W-X high symmetry direction between the highest longitudinal acoustic and the lowest transverse optical branch, while in our DFT calculations, a gap of 0.17 meV is found. Furthermore, ScZn hosts six nodal-ring TPs phonons at the boundary planes of the Brillouin zone in the vicinity of the M high-symmetric point. In addition to this, straight-line TPs are also found along the Γ-X and Γ-R high symmetric directions. Moreover, for TiS, six Weyl node points (WP1, WP2, WP3, WP4, WP5 and WP6) are found along H-K high-symmetric direction. In CdTe, it is found that Weyl points are located along the X-W high-symmetry direction. In the case of CsTe, a TP and a quadratic contact TP are found along the Γ-X direction and at the R high-symmetry point, respectively. The results obtained from the PH-NODE code are in good agreement with the experimentally and theoretically reported data for each material. Program summaryProgram title: PH-NODECPC Library link to program files:https://doi.org/10.17632/sjydzn49nw.1Licensing provisions: GNU General Public License 3.0Programming language: Python 3External routines/libraries: Math, Time, NumPy, SciPyNature of problem: Searching for the phonon-node points corresponding to the given number of phonon-branch using Nelder-Mead's simplex approach.Solution method: We present a density-functional perturbation theory and finite displacement supercell based Python 3 software package called PH-NODE for efficiently computing phonon nodes present in real material through a first-principles approach.

Simulation Computation of Two-dimensional Hexagonal Honeycomb Photonic Crystals Energy Band Structure Based on COMSOL

This study employs COMSOL software, integrating the plane wave expansion method and finite element method, to simulate and analyze the energy band structure of two-dimensional hexagonal honeycomb photonic crystals. By setting parameters and conducting scans, this paper not only maps out the electric field intensity and energy band distribution but also discovers a significant enhancement of electric field intensity at the lattice's high symmetry points, indicating a higher likelihood of electromagnetic waves' presence at these points. Furthermore, the notable energy gaps between the second and third energy bands provide directions for subsequent research. The findings of this study are of significant value for research and development in optoelectronic integration and communication, demonstrating an effective comprehensive method for analyzing the energy band structure of two-dimensional hexagonal honeycomb photonic crystals.

Band Gap Renormalization at Different Symmetry Points in Perovskites.

Using ultrafast broad-band transient absorption (TA) spectroscopy of photoexcited MAPbBr3 thin films with probe continua in the visible and the mid- to deep-ultraviolet (UV) ranges, we capture the ultrafast renormalization at the fundamental gap at the R symmetry point of the Brillouin zone (BZ) and a higher energy gap at the M symmetry point. Advanced global lifetime analysis and lifetime density distribution analysis are applied to extract quantitative information. Our work confirms the similarity of the response at both high-symmetry points, which indicates a band edge renormalization that rises within the instrument response function (IRF, ∼250 fs) and decays in ca. 400-600 fs, undergoing an energy red shift of 90-150 meV. The reported time scale corresponds to the decay of free carriers into neutral excitons. The ability to monitor different high-symmetry points in photoexcited perovskites opens exciting prospects for the characterization of a large class of materials and for photonic applications.

Chern mosaic and ideal flat bands in equal-twist trilayer graphene

We study trilayer graphene arranged in a staircase stacking configuration with equal consecutive twist angle. On top of the moiré crystalline pattern, a supermoiré long-wavelength modulation emerges that we treat adiabatically. For each valley, we find that the two central bands are topological with Chern numbers C=±1 forming a Chern mosaic at the supermoiré scale. The Chern domains are centered around the high-symmetry stacking points ABA or BAB and they are separated by gapless lines connecting the AAA points where the spectrum is fully connected. In the chiral limit and at a magic angle of θ∼1.69∘, we prove that the central bands are exactly flat with ideal quantum curvature at ABA and BAB. Furthermore, we decompose them analytically as a superposition of an intrinsic color-entangled state with ±2 and a Landau level state with Chern number ∓1. To connect with experimental configurations, we also explore the nonchiral limit with finite corrugation and find that the topological Chern mosaic pattern is indeed robust and the central bands are still well separated from the remote bands. Published by the American Physical Society 2024

Observation of quantum metric and non-Hermitian Berry curvature in a plasmonic lattice

We experimentally observe the quantum geometric tensor, namely, the quantum metric and the Berry curvature, for a square lattice of radiatively coupled plasmonic nanoparticles. We observe a nonzero Berry curvature and show that it arises solely from non-Hermitian effects. The quantum metric is found to originate from a pseudospin-orbit coupling. The long-range nature of the radiative interaction renders the behavior distinct from tight-binding systems: Berry curvature and quantum metric are centered around high-symmetry lines of the Brillouin zone instead of high-symmetry points. Our results inspire pathways in the design of topological systems by tailoring losses or gain. Published by the American Physical Society 2024