Search Results (21)

We have carried out detailed theoretical and numerical calculations and developed a physics-based model for quantitatively describing the Landau levels of several pseudospin-1 structures with a flat band and a finite bandgap in their electronic-energy spectrum under a strong and uniform magnetic field. We have investigated the Landau-level-based dynamics, as well as the corresponding eigenstates, for gapped graphene, a dice lattice with both a zero and finite bandgap and, eventually, for the Lieb lattice, which represents a separate type of square lattice with a very special non-symmetric (elevated) location of the flat band which intersects the conduction band at its lowest point. Exact analytical consideration of Landau-level states has been performed and explained when dealing with all types of considered lattices. Our model could be further generalized for treating cases with an arbitrary position for the flat band between the valence and conduction bands. Our current results have direct implications for a deep-level investigation of the quantum Hall effect, as well as other magnetic and topological properties of these novel materials. Full article

Zero-index materials, characterized by near-zero permittivity and/or permeability, represent a distinctive class of materials that exhibit a range of novel physical phenomena and have potential for various advanced applications. However, conventional zero-index materials are often hindered by constraints such as narrow bandwidth and significant material loss at high frequencies. Here, we numerically demonstrate a scheme for realizing low-loss all-dielectric dual-band anisotropic zero-index materials utilizing three-dimensional terahertz silicon photonic crystals. The designed silicon photonic crystal supports dual semi-Dirac cones with linear-parabolic dispersions at two distinct frequencies, functioning as an effective double-zero material along two specific propagation directions and as an impedance-mismatched single-zero material along the orthogonal direction at the two frequencies. Highly anisotropic wave transport properties arising from the unique dispersion and extreme anisotropy are further demonstrated. Our findings not only show a novel methodology for achieving low-loss zero-index materials with expanded operational frequencies but also open up promising avenues for advanced electromagnetic wave manipulation. Full article

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. Full article

Herein, we investigate the effect of tilt mismatch on the quantum oscillations of spin transport properties in two-dimensional asymmetrically tilted Dirac cone systems. This study involves the examination of conductance oscillation in two distinct junction types: transverse- and longitudinal-tilted Dirac cones (TTDCs and LTDCs). Our findings reveal an unusual quantum oscillation of spin-polarized conductance within the TTDC system, characterized by two distinct anomaly patterns within a single period, labeled as the linear conductance phase and the oscillatory conductance phase. Interestingly, these phases emerge in association with tilt-induced orbital pseudo-magnetization and exchange interaction. Our study also demonstrates that the structure of the LTDC can modify the frequency of spin conductance oscillation, and the asymmetric effect within this structure results in a quantum beating pattern in oscillatory spin conductance. We note that an enhancement in the asymmetric longitudinal tilt velocity ratio within the structure correspondingly amplifies the beating frequency. Our research potentially contributes valuable insights for detecting the asymmetry of tilted Dirac fermions in type-I Dirac semimetal-based spintronics and quantum devices. Full article

Materials containing Dirac fermions (DFs) have been actively researched because they often alter electrical and magnetic properties in an unprecedented manner. Although many studies have suggested the transformation between standard fermions (SFs) and DFs, the non-availability of appropriate samples has prevented the observation of the transformation process. We observed the interconversion process of DFs and SFs using organic charge-transfer (CT) salts. The samples are unique in that the constituents (the donor D and acceptor A species) are particularly close to each other in energy, leading to the temperature- and D-A-combination-sensitive CT interactions in the solid states. The three-dimensional weak D–A CT interactions in low-symmetry crystals induced the continuous reshaping of flat-bottomed bands into Dirac cones with decreasing temperature; this is a characteristic shape of bands that converts the behavior of SFs into that of DFs. Based on the first-principles band structures supported by the observed electronic properties, round-apex-Dirac-cone-like features appear and disappear with temperature variation. These band-structure snapshots are expected to add further detailed understanding to the related research fields. Full article

Black holes are objects that have a large mass and curve space time, characterized by their event horizon and singularity. Recently, an interesting concept of analogous black holes has emerged in the field of condensed matter physics. In this work, the possibility of realizing analogous black holes in topological material is Ni${}_3$In${}_2$X${}_2$ (X = S, Se) discussed. This work shows that the type-III Dirac cones of the material can lead to the emergence of an event horizon and the formation of a black hole-like region near the Dirac point. In addition, the possible experimental signatures of such a system are discussed and the potential implications of an analogous black hole for the study of black hole physics in condensed matter systems. Full article

The electronic and band structures of the Gd- and Sb-based intermetallic materials have been explored using the theoretical ab initio approach, accounting for strong electron correlations of the Gd-4f electrons. Some of these compounds are being actively investigated because of topological features in these quantum materials. Five compounds were investigated theoretically in this work to demonstrate the variety of electronic properties in the Gd-Sb-based family: GdSb, GdNiSb, Gd₄Sb₃, GdSbS₂O, and GdSb₂. The GdSb compound is a semimetal with the topological nonsymmetric electron pocket along the high-symmetry points Γ–X–W, and hole pockets along the L–Γ–X path. Our calculations show that the addition of nickel to the system results in the energy gap, and we obtained a semiconductor with indirect gap of 0.38 eV for the GdNiSb intermetallic compound. However, a quite different electronic structure has been found in the chemical composition Gd₄Sb₃; this compound is a half-metal with the energy gap of 0.67 eV only in the minority spin projection. The molecular GdSbS₂O compound with S and O in it is found to be a semiconductor with a small indirect gap. The GdSb₂ intermetallic compound is found to have a metallic state in the electronic structure; remarkably, the band structure of GdSb₂ has a Dirac-cone-like feature near the Fermi energy between high-symmetry points Г and S, and these two Dirac cones are split by spin-orbit coupling. Thus, studying the electronic and band structure of several reported and new Gd-Sb compounds revealed a variety of the semimetallic, half-metallic, semiconducting, or metallic states, as well topological features in some of them. The latter can lead to outstanding transport and magnetic properties, such as a large magnetoresistance, which makes Gd-Sb-based materials very promising for applications. Full article

Ferroelectric materials have received great attention in the field of data storage, benefiting from their exotic transport properties. Among these materials, the two-dimensional (2D) In₂Se₃ has been of particular interest because of its ability to exhibit both in-plane and out-of-plane ferroelectricity. In this article, we realized the molecular beam epitaxial (MBE) growth of β–In₂Se₃ films on bilayer graphene (BLG) substrates with precisely controlled thickness. Combining in situ scanning tunneling microscopy (STM) and angle-resolved photoemission spectroscopy (ARPES) measurements, we found that the four-monolayer β–In₂Se₃ is a semiconductor with a (9 × 1) reconstructed superlattice. In contrast, the monolayer β–In₂Se₃/BLG heterostructure does not show any surface reconstruction due to the interfacial interaction and moiré superlattice, which instead results in a folding Dirac cone at the center of the Brillouin zone. In addition, we found that the band gap of In₂Se₃ film decreases after potassium doping on its surface, and the valence band maximum also shifts in momentum after surface potassium doping. The successful growth of high-quality β–In₂Se₃ thin films would be a new platform for studying the 2D ferroelectric heterostructures and devices. The experimental results on the surface reconstruction and band structures also provide important information on the quantum confinement and interfacial effects in the epitaxial β–In₂Se₃ films. Full article

This work details the synthesis and the crystal structures of the ternary compounds NaSrSb, NaBaSb and NaEuSb. They are isostructural and adopt the hexagonal ZrNiAl-type structure (space group P$\overline{6}$2m; Pearson code hP9). The structure determination in all three cases was performed using single-crystal X-ray diffraction methods. The structure features isolated Sb^3– anions arranged in layers stacked along the crystallographic c-axis. In the interstices, alkali and alkaline-earth metal cations are found in tetrahedral and square pyramidal coordination environments, respectively. The formal partitioning of the valence electrons adheres to the valence rules, i.e., Na⁺Sr²⁺Sb^3–, Na⁺Ba²⁺Sb^3– and Na⁺Eu²⁺Sb^3– can be considered as Zintl phases with intrinsic semiconductor behavior. Electronic band structure calculations conducted for NaBaSb are consistent with this notion and show a direct gap of approx. 0.9 eV. Additionally, the calculations hint at possible inverted Dirac cones, a feature that is reminiscent of topological quantum materials. Full article

Ag₂Te is a novel topological insulator system and a new candidate for plasmon resonance due to the existence of a Dirac cone in the low-energy region. Although the optical response spectrum of Ag₂Te has been studied by theoretical and experimental methods, the plasmon resonance and stability of Co-doped Ag₂Te remain elusive. Here, we theoretically report a new unconventional UV plasmon mode and its stability in Co-doped Ag₂Te. Through density functional theory (DFT), we identify a deep UV plasmon mode within 15–40 eV, which results from the enhanced inter-band transition in this range. The deep UV plasmon is important for detection and lithography, but they have previously been difficult to obtain with traditional plasmon materials such as noble metals and graphene, while most of which only support plasmons in the visible and infrared spectra. Furthermore, we should highlight that the high-energy dielectric function is almost invariant under different doping amounts, indicating that the UV plasmon of Ag₂Te is robust under Co doping. Our results predict a spectrum window of a robust deep UV plasmon mode for Ag₂Te-related material systems. Full article

Electronic band-gap is a key factor in applying two-dimensional (2D) topological insulators into room-temperature quantum spin Hall effect (QSH) spintronic devices. Employing pseudopotential plane-wave first-principles calculations, we investigate spin-orbit coupling (SOC) electronic structures of the novel 2D topological insulator series of antimony (Sb) and bismuth (Bi) monolayers (isolated double atomic layers) functionalized by organic-groups (methyl, amino and hydroxyl). Cohesive energies and phonon frequency dispersion spectra indicate that these organic-group decorated Sb and Bi monolayers possess structural stability in both energetic statics and lattice dynamics. The giant electronic band-gaps adequate for room-temperature applications are attributed to the effective SOC enhancement of group functionalization. The nontrivial topology of these novel 2D monolayer materials is verified by the Z₂ invariant derived from wave-function parity and edge-states of their nanoribbons, which is prospective for QSH spintronic devices. The chemical functional group changes the p-orbital component of Fermi level electrons, leading to strong intra-layer spin-orbit coupling, opening a large band-gap of approaching 1.4 eV at Dirac-cone point and resulting in a global indirect band-gap of 0.75 eV, which, even underestimated, is adequate for room-temperature operations. Sb and Bi monolayers functionalized by organic groups are also predicted to maintain stable nontrivial topology under in-layer biaxial strain, which is suitable for epitaxy technology to realize QSH spintronic devices. Full article

Topological materials with Dirac electron systems have been extensively studied. Organic crystalline materials form a unique group of such compounds with well-defined crystal structures. While most organic compounds require high pressures to exhibit Dirac-cone-type band structures, the title compound, α-STF₂I₃, has garnered increasing interest due to its Dirac-cone-type band structure under ambient pressure. Various experiments have been conducted under ambient pressure; their results can be compared with those of theoretical calculations to obtain insights into Dirac electron systems. However, structural disorder peculiar to the STF molecules in the solid-state has prevented any type of theoretical calculation of the states. In this study, we report a new method for calculating intermolecular interactions in disordered systems based on the extended Hückel approximation. This method enables band calculations, suggesting that this material is a rare example of a system close to merging. The obtained band structure indicates that the characteristic disorder in the STF solids distributed electrons equally on the sulphur and selenium atoms as if they belong to an imaginary element between sulphur and selenium and are arranged without disorder. Full article

Poor electron-related cutting current in graphene-based field-effect transistors (FETs) can be solved by placing a graphene layer over a hexagonal boron nitride (BN) substrate, as established by Giovannetti et al. and other researchers. In order to produce high-quality results, this investigation uses 2 × 2 cells (~2.27% mismatch), given that larger cells lead to more favourable considerations regarding interactions on cell edges. In this case, the substrate-induced band gap is close to 138 meV. In addition, we propose a new material based on graphene on BN in order to take advantage of the wonderful physical properties of both graphene and BN. In this new material, graphene is rotated with respect to BN, and it exhibits a better mismatch, only ~1.34%, than the 1 × 1-graphene/1 × 1-BN; furthermore, it has a very small bandgap, which is almost zero. Therefore, in the bands, there are electronic states in cone form that are like the Dirac cones, which maintain the same characteristics as isolated graphene. In the first case (2 × 2-graphene/2 × 2-BN), for example, the resulting band gap of 138 meV is greater than Giovannetti’s value by a factor of ~2.6. The 2 × 2-graphene/2 × 2-BN cell is better than the 1 × 1-graphene/BN one because a greater bandgap is an improvement in the cutting current of graphene-based FETs, since the barrier created by the bandgap is larger. The calculations in this investigation are performed within the density functional theory (DFT) theory framework, by using 2 × 2-graphene/2 × 2-BN and $\sqrt{13}$ × $\sqrt{13}$-graphene/$2\sqrt{3}$ × $2\sqrt{3}$-(0001) BN cells. Pseudopotentials and the generalized gradient approximation (GGA), combined with the Perdew–Burke–Ernzerhof parametrization, were used. Relaxation is allowed for all atoms, except for the last layer of the BN substrate, which serves as a reference for all movements and simulates the bulk BN. Full article

The tunneling of electrons and holes in quantum structures plays a crucial role in studying the transport properties of materials and the related devices. 8-$Pmmn$ borophene is a new two-dimensional Dirac material that hosts tilted Dirac cone and chiral, anisotropic massless Dirac fermions. We adopt the transfer matrix method to investigate the Klein tunneling of massless fermions across the smooth NP junctions and NPN junctions of 8-$Pmmn$ borophene. Like the sharp NP junctions of 8-$Pmmn$ borophene, the tilted Dirac cones induce the oblique Klein tunneling. The angle of perfect transmission to the normal incidence is $20.4^{\circ }$, a constant determined by the Hamiltonian of 8-$Pmmn$ borophene. For the NPN junction, there are branches of the Klein tunneling in the phase diagram. We find that the asymmetric Klein tunneling is induced by the chirality and anisotropy of the carriers. Furthermore, we show the oscillation of electrical resistance related to the Klein tunneling in the NPN junctions. One may analyze the pattern of electrical resistance and verify the existence of asymmetric Klein tunneling experimentally. Full article

When two periodic two-dimensional structures are superposed, any mismatch rotation angle between the layers generates a Moiré pattern superlattice, whose size depends on the twisting angle $\theta$. If the layers are composed by different materials, this effect is also dependent on the lattice parameters of each layer. Moiré superlattices are commonly observed in bilayer graphene, where the mismatch angle between layers can be produced by growing twisted bilayer graphene (TBG) samples by CVD or folding the monolayer back upon itself. In TBG, it was shown that the coupling between the Dirac cones of the two layers gives rise to van Hove singularities (vHs) in the density of electronic states, whose energies vary with $\theta$. The understanding of the behavior of electrons and their interactions with phonons in atomically thin heterostructures is crucial for the engineering of novel 2D devices. Raman spectroscopy has been often used to characterize twisted bilayer graphene and graphene heterostructures. Here, we review the main important effects in the Raman spectra of TBG discussing firstly the appearance of new peaks in the spectra associated with phonons with wavevectors within the interior of the Brillouin zone of graphene corresponding to the reciprocal unit vectors of the Moiré superlattice, and that are folded to the center of the reduced Brillouin Zone (BZ) becoming Raman active. Another important effect is the giant enhancement of G band intensity of TBG that occurs only in a narrow range of laser excitation energies and for a given twisting angle. Results show that the vHs in the density of states is not only related to the folding of the commensurate BZ, but mainly associated with the Moiré pattern that does not necessarily have a translational symmetry. Finally, we show that there are two different resonance mechanisms that activate the appearance of the extra peaks: the intralayer and interlayer electron–phonon processes, involving electrons of the same layer or from different layers, respectively. Both effects are observed for twisted bilayer graphene, but Raman spectroscopy can also be used to probe the intralayer process in any kind of graphene-based heterostructure, like in the graphene/h-BN junctions. Full article