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In this work, theoretical investigation in coherent manipulation throughout local density of states calculation for serially coupled double quantum dots embedded between ferromagnetic leads (FM-QD1-QD2-FM) by using the non-equilibrium Green's function approach. Since the local density of states are formulated incorporating the spin polarization and the type of spin configuration on the leads. Our model incorporates the inter-dot hopping, the intra-dot Coulomb correlation, the spin exchange energy and the coupling interactions between the quantum dots and leads. The results concerned to the parallel configuration at strong inter-dot coupling regime shows that the spin down electrons in the quantum dots may be more coupled coherently if the regime is tuned. The local density of states of the two dots for spin up electrons shows a broad hump with small splitting i.e. the case is decoherent for spin up electrons. In the case of weak interdot coupling it is obvious that the spin dependent density of states on the quantum dots show that the resonances are not well splitted. For the antiparallel configuration in the strong coupling regime, the spin dependent density of states of the double quantum dots show four peaks but with broaden and overlapping. In the case of weak coupling regime, the total spin dependent density of states, which have two peaks with certain board, one can conclude that the states are not coupled coherently. The case of the antiferromagnetic nature of the spin exchange interaction, our calculations for the parallel and antiparallel configurations (in strong and weak regimes) show a decoherence state.

Usually, the cavity is considered an intrinsic part of laser design to enable coherent emission. For different types of cavities, it is assumed that the light coherence is achieved by different ways. We show that regardless of the type of cavity, the lasing condition is universal and is determined by the ratio of the width of the atomic spectrum to the product of the number of atoms and the spontaneous radiation rate in the laser structure. We demonstrate that cavity does not play a crucial role in lasing since it merely decreases the threshold by increasing the photon emission rate thanks to the Purcell effect. A threshold reduction can be achieved in a cavity-free structure by tuning the local density of states of the electromagnetic field. This paves the way for the design of laser devices based on cavity-free systems.

VO2 is a highly correlated electron system which has a metal-to-insulator transition (MIT) with a dramatic change of conductivity accompanied by a first-order structural phase transition (SPT) near room temperature. The origin of the MIT is still controversial and there is ongoing debate over whether an SPT induces the MIT and whether the Tc can be engineered using artificial parameters. We examined the electrical and local structural properties of Cr- and Co-ion implanted VO2 (Cr-VO2 and Co-VO2) films using temperature-dependent resistance and X-ray absorption fine structure (XAFS) measurements at the V K edge. The temperature-dependent electrical resistance measurements of both Cr-VO2 and Co-VO2 films showed sharp MIT features. The Tc values of the Cr-VO2 and Co-VO2 films first decreased and then increased relative to that of pristine VO2 as the ion flux was increased. The pre-edge peak of the V K edge from the Cr-VO2 films with a Cr ion flux ≥ 1013 ions/cm2 showed no temperature-dependent behavior, implying no changes in the local density of states of V 3d t2g and eg orbitals during MIT. Extended XAFS (EXAFS) revealed that implanted Cr and Co ions and their tracks caused a substantial amount of structural disorder and distortion at both vanadium and oxygen sites. The resistance and XAFS measurements revealed that VO2 experiences a sharp MIT when the distance of V–V pairs undergoes an SPT without any transitions in either the VO6 octahedrons or the V 3d t2g and eg states. This indicates that the MIT of VO2 occurs with no changes of the crystal fields.

Magic-angle twisted bilayer graphene (MATBG) exhibits a range of correlated phenomena that originate from strong electron-electron interactions. These interactions make the Fermi surface highly susceptible to reconstruction when ±1, ±2 and ±3 electrons occupy each moire unit cell, and lead to the formation of various correlated phases1-4. Although some phases have been shown to have a non-zero Chern number5,6, the local microscopic properties and topological character of many other phases have not yet been determined. Here we introduce a set of techniques that use scanning tunnelling microscopy to map the topological phases that emerge in MATBG in a finite magnetic field. By following the evolution of the local density of states at the Fermi level with electrostatic doping and magnetic field, we create a local Landau fan diagram that enables us to assign Chern numbers directly to all observed phases. We uncover the existence of six topological phases that arise from integer fillings in finite fields and that originate from a cascade of symmetry-breaking transitions driven by correlations7,8. These topological phases can form only for a small range of twist angles around the magic angle, which further differentiates them from the Landau levels observed near charge neutrality. Moreover, we observe that even the charge-neutrality Landau spectrum taken at low fields is considerably modified by interactions, exhibits prominent electron-hole asymmetry, and features an unexpectedly large splitting between zero Landau levels (about 3 to 5 millielectronvolts). Our results show how strong electronic interactions affect the MATBG band structure and lead to correlation-enabled topological phases.

Density functional theory method was used to study the interaction of 3d-transition metal ions with divacancy in graphene. Calculations demonstrate that in all cases, except for that of the structure with the Sc ion, the metal is located in the divacancy center, compensating for the four dangling chemical bonds of carbon atoms. Interaction energies are close to 1000 kJ/mol. The strongest interaction was found for the Ni ion. Analysis of the local density of states of nanoparticles shows that additional energy levels appear in the energy gap between the highest occupied and lowest unoccupied levels of the graphene cluster due to the presence of a transition metal ion. In the case of clusters with Co, Ti, and V ions, the highest occupied level of the cluster lies in the region of electronic states with non-zero local density on the ion.

Using density functional theory (DFT) calculations, we examined the effects of substitutional doping on the formation of Cu vacancies in Cu2O(111). Upon replacing coordinatively unsaturated O with other elements (N, F, P, S, and Cl) and calculating the formation energies, we found that compared to the undoped surface, Cu vacancy formation is most favorable in the F-doped surface and least favorable in the N-doped Cu2O(111) surface. In addition, we found that in most cases, vacancy formation of the coordinatively saturated Cu has higher vacancy formation energy than coordinatively unsaturated Cu atoms. In the electron localization function plots and the projected charge distributions of the local density of states, we found bonding enhancement between Cu and N in N-Cu2O(111) but no corresponding enhancement was observed in the F-doped surface. Our results showed that the interaction between the substitutional dopants and the Cu atoms affects the formation of the doped system and the Cu vacancy formation in the surface.

Layered metal-dielectric structures are easy-to-fabricate one-dimensional plasmonic metamaterials. Using the effective media approach, we consider surface plasmons that appear on an interface between such metamaterial and a dielectric. We have shown that two types of surface plasmon states appear on an interface. The frequency of the peak in the local density of states of these states is dependent on the fraction of metal in the metamaterial. By reducing the fraction, the frequency can be shifted towards longer wavelengths. There the losses of light in metal are reduced, which, as we have shown, leads to the increase in peak value of the Purcell factor.

A novel family of disordered systems is proposed. This family belongs to the class of systems containing random substitutional non-Hermitian impurities. We limit our consideration to a rather simple case when the presence of substitutional point defects results in the model Hamiltonian featuring a diagonal disorder. In contrast to known models of non-Hermitian impurities, the nonzero density of states for each isolated from the host impurity is restricted to a continuous band of finite width. A method to construct corresponding impurity Hamiltonians is provided.

Using scanning tunneling microscopy/spectroscopy (STM/STS), we examine quasiparticle scattering and interference properties at the surface of WTe2. WTe2, layered transition metal dichalcogenide, is predicted to be a type-II Weyl semimetal. The Weyl fermion states in WTe2 emerge as topologically protected touching points of electron and hole pockets, and Fermi arcs connecting them can be visible in the spectral function on the surface. To probe the properties of surface states, we have conducted low-temperature STM/STS (at 2.7 K) on the surfaces of WTe2 single crystals. We visualize the surface states of WTe2 with atomic scale resolution. Clear surface states emerging from the bulk electron pocket have been identified and their connection with the bulk electronic states shows good agreement with calculations. We show the interesting double resonance peaks in the local density of states appearing at localized impurities. The low-energy resonant peak occurs near the Weyl point above the Fermi energy and it may be mixed with the surface state of Weyl points, which makes it difficult to observe the topological nature of the Weyl semimetal WTe2.

Cathodoluminescence can probe photonic responses of nanostructures at high spatial and energy resolution, providing a powerful tool to investigate the radiative properties under electron excitation...

Graphene nanoribbons (GNRs) attract a growing interest due to their tunable physical properties and promise for device applications. A variety of atomically precise GNRs have recently been synthesized by on-surface and solution approaches. While on-surface GNRs can be conveniently visualized by scanning tunneling microscopy (STM), and their electronic structure can be probed by scanning tunneling spectroscopy (STS), such characterization remains a great challenge for the solution-synthesized GNRs. Here, we report solution synthesis and detailed STM/STS characterization of atomically precise GNRs with a meandering shape that are structurally related to chevron GNRs but have a reduced energy band gap. The ribbons were synthesized by Ni0-mediated Yamamoto polymerization of specially designed molecular precursors using triflates as the leaving groups and oxidative cyclodehydrogenation of the resulting polymers using Scholl reaction. The ribbons were deposited onto III-V semiconducting InAs(110) substrates by a dry contact transfer technique. High-resolution STM/STS characterization not only confirmed the GNR geometry, but also revealed details of electronic structure including energy states, electronic band gap, as well as the spatial distribution of the local density of states. The experimental STS band gap of GNRs is about 2 eV, which is very close to 2.35 eV predicted by the density functional theory simulations with GW correction, indicating a weak screening effect of InAs(110) substrate. Furthermore, several aspects of GNR-InAs(110) substrate interactions were also probed and analyzed, including GNR tunable transparency, alignment to the substrate, and manipulations of GNR position by the STM tip. The weak interaction between the GNRs and the InAs(110) surface makes InAs(110) an ideal substrate for investigating the intrinsic properties of GNRs. Because of the reduced energy band gap of these ribbons, the GNR thin films exhibit appreciably high electrical conductivity and on/off ratios of about 10 in field-effect transistor measurements, suggesting their promise for device applications.

We studied the electronic band structure and corresponding local density of states of low-index fcc Ag surfaces (100), (110), and (111) by using the empirical tight-binding method in the framework of the Surface Green’s Function Matching formalism. The energy values for different surface and resonance states are reported and a comparison with the available experimental and theoretical data is also done.

Electronic interface properties and the initial growth of hexa-peri-hexabenzocoronene with a borazine core (BN-HBC) on Au(111) have been studied by using X-ray photoelectron spectroscopy (XPS), low-energy electron diffraction (LEED), and scanning tunneling microscopy (STM). A weak, but non-negligible, interaction between BN-HBC and Au(111) was found at the interface. Both hexa-peri-hexabenzocoronene (HBC) and BN-HBC molecules form well-defined monolayers. The different contrast in STM images of HBC and BN-HBC at different tunneling voltages with submolecular resolution can be ascribed to differences in the local density of states (LDOS). At positive and negative tunneling voltages, STM images reproduce the distribution of the highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) as determined by density functional theory (DFT) calculations very well.

The electronic spectrum of graphene with a single point impurity is considered. Local densities of states at the impurity site and its nearest neighbors are calculated analytically. Their evolution...

The total electron densities of states for graphene nanoribbons with edges of different chirality, as well as the electron local densities of states for individual atoms in these nanoribbons, are calculated and analyzed. There are sharp resonance peaks near the Fermi level in the total electron densities of states of graphene nanoribbons with zigzag edges, which emerge only in the local densities of atoms from the sublattice that goes directly to the nearest edge (i.e., whose atoms have dangling bonds). Semiconducting gaps appear in the spectra of graphene nanobands with armchair chirality edges having a number of constituent atomic lines that is either a multiple of three, or gives a remainder of one when divided by three. The width of this gap only depends on the width of the nanoribbon, and is the same for all its atoms. The electron spectra of graphene nanoribbons with armchair-chirality edges have a metallic behavior if the number of atomic lines gives a remainder of two when divided by three. However, semiconducting gaps still manifest on the local densities of the atoms belonging to some lines of such nanoribbons.The total electron densities of states for graphene nanoribbons with edges of different chirality, as well as the electron local densities of states for individual atoms in these nanoribbons, are calculated and analyzed. There are sharp resonance peaks near the Fermi level in the total electron densities of states of graphene nanoribbons with zigzag edges, which emerge only in the local densities of atoms from the sublattice that goes directly to the nearest edge (i.e., whose atoms have dangling bonds). Semiconducting gaps appear in the spectra of graphene nanobands with armchair chirality edges having a number of constituent atomic lines that is either a multiple of three, or gives a remainder of one when divided by three. The width of this gap only depends on the width of the nanoribbon, and is the same for all its atoms. The electron spectra of graphene nanoribbons with armchair-chirality edges have a metallic behavior if the number of atomic lines gives a remainder of two when divided by three. Howeve...

The tritium release behavior of the Li2TiO3 crystal has become an important index to evaluate its comprehensive performance as a solid breeder material in nuclear fusion reactors. The tritium diffusion on the surface (surface diffusion) and diffusion from the inside to the surface (hopping diffusion) in Li2TiO3 crystals with a 1/3-Li(001) surface are systematically investigated by the first-principles method. Possible adsorption sites, diffusion pathways and energy barriers of surface diffusion and hopping diffusion have been calculated and analyzed, respectively. Tritium atoms are found to diffuse preferentially along the [100] direction on the surface and two equivalent pathways across the surface were identified. The obtained activation energies are about 0.50 eV for surface diffusion and 1.56 eV for hopping diffusion. The local density of states and Bader charge for typical surface diffusion and hopping diffusion pathways are calculated and analyzed. The results reveal that the tritium (T) atom bonds with neighboring oxygen (O) atoms during the surface diffusion, while the T–O interaction is significantly weakened in the hopping diffusion which results in the higher activation energy than that of surface diffusion. In combination with our previous work, a complete tritium diffusion model for the Li2TiO3 crystal is proposed and the corresponding tritium diffusion coefficients are obtained. Our obtained activation energies are in the same range as previous experimental data and could provide theoretical support for the future related experiments.

The properties of semiconductors can be crucially impacted by midgap states induced by dopants, which can be native or intentionally incorporated in the crystal lattice. For Bernal-stacked bilayer graphene (BLG), which has a tunable bandgap, the existence of midgap states induced by dopants has been conjectured, but never confirmed experimentally. Here, we report scanning tunneling microscopy and spectroscopy results, supported by tight-binding calculations, that demonstrate the existence of midgap states in BLG. We show that the midgap state in BLG -- for which we demonstrate gate-tunability -- appears when the dopant is hosted on the non-dimer sublattice sites. We further evidence the presence of narrow resonances at the onset of the high energy bands (valence or conduction, depending on the dopant type) when the dopants lie on the dimer sublattice sites. These results suggest that dopants/defects can play an important role in the transport and optical properties of multilayer graphene samples, especially at energies close to the band extrema., Includes supplementary material

International audience; Rock-salt lead selenide nanocrystals can be used as building blocks for large scale square superlattices via two-dimensional assembly of nanocrystals at a liquid-air interface followed by oriented attachment. Here we report Scanning Tunneling Spectroscopy (STS) measurements of the local density of states of an atomically coherent superlattice with square geometry made from PbSe nanocrystals. Controlled annealing of the sample permits the imaging of a clean structure and to reproducibly probe the band gap and the valence hole and conduction electron states. The measured band gap and peak positions are compared to the results of optical spectroscopy and atomistic tight-binding calculations of the square superlattice band Electronic properties of atomically coherent square PbSe nanocrystal superlattice resolved by Scanning Tunne structure. In spite of the crystalline connections between nanocrystals that induce significant electronic couplings, the electronic structure of the superlattices remains very strongly influenced by the effects of disorder and variability.

We use scanning gate microscopy to study electron transport through an open, gate-defined resonator in a Ga(Al)As heterostructure. Raster-scanning the voltage-biased metallic tip above the resonator, we observe distinct conductance modulations as a function of the tip position and voltage. Quantum-mechanical simulations reproduce these conductance modulations and reveal their relation to the partial local density of states in the resonator. Our measurements illustrate the current frontier between possibilities and limitations in imaging the local density of states in buried electron systems using scanning gate microscopy., Physical Review Research, 3 (3), ISSN:2643-1564

The isostructural and isoelectronic transition-metal-dichalcogenides 1T-TaS2 and 1T-TaSe2 are layered materials with intricate electronic structures. Combining the molecular beam epitaxy growth, scanning tunneling microscopy measurements and first-principles calculations, we prepare monolayer 1T-TaS2 and TaSe2 and explore their electronic structures at the atomic scale. Both two-dimensional (2D) compounds exhibit commensurate charge density wave phase at low temperature. The conductance mapping identifies the contributions from different Ta atoms to the local density of states with spatial and energy resolution. Both 1T-TaS2 and 1T-TaSe2 monolayer are shown to be insulators, while the former has a Mott gap and the latter is a regular band insulator.

We studied surface corrosion effects on Zr and UN using first-principles density functional theory-based calculations. We focused on the energetics of Zr (1000), UN (100) and UN (110) surfaces, exposed to water and oxygen. Average distance between the terminating UN (100) surface and bulk increases due to the presence of additional oxygen content, as well as for the (110) surface. The average distance between the surface layer and bulk is greater in the (110) surface than the (100) surface after water adsorption. Oxygen concentration determines whether H2 or oxynitrde is formed on the (110) surface. Local density of states and partial charge density show the bonding between the UN surfaces and adsorbates. From an electronic energy of −2 eV to the Fermi level, the majority of electrons are found to be localized around U atoms. Electron localization function calculations further reveal the corrosion mechanism details.

Interface engineering of CdS/CZTS(Se) is an important aspect of improving the performance of buffer/absorber heterojunction combination. It has been demonstrated that the crossover phenomenon due to the interface recombination can be drastically eliminated by interface modification. Therefore, in-depth studies across the CdS/CZTS(Se) junction properties, as well as effective optimization processes, are very crucial for achieving high-efficiency CZTSSe solar cells. Here, we present a comprehensive study on the effects of soft-baking (SB) temperature on the junction properties and the corresponding optoelectronic and interface-structural properties. Based on in-depth photoemission studies corroborated with structural and composition analysis, we concluded that interdiffusion and intermixing of CZTSSe and CdS phases occurred on the Cu-poor surface of CZTSSe at elevated SB temperatures, and the interface dipole moments induced by electrostatic potential fluctuation were thus significantly eliminated. In contrast, with low SB temperature, the CdS/CZTSSe heterojunction revealed very sharp interface with very short interdiffusion, forming interface dipole moments and drastically deteriorating device performance. These post thermal treatments also significantly suppress defect energy level of interface measured by admittance spectroscopy from 294 to 109 meV due to CdS/CZTSSe interdiffusion. Meanwhile, the interdiffusion effects on the shift of valence band maximum, conduction band minimum and band offset across the heterojunction of thermally treated CdS/CZTSSe interface are spatially resolved at the atomic scale by measuring the local density of states with cross-sectional scanning tunneling microscopy and spectroscopy. A significant enhancement in the power conversion efficiency from 4.88% to 8.48% is achieved by a facile interface engineering process allowing a sufficient intermixing of CdS/Cd and CZTSSe/Se phases without detrimental recombination centers.

Flower defect in graphene is observed in the experiment and can be generated by electron beam exposure. In this work, we investigate the spin-polarized transport through zigzag graphene nanoribbons containing a flower defect by using nonequilibrium Green’s functions in combination with the density functional theory. We found high spin polarization in Zigzag Graphene Nanoribbon (ZGNR) with a flower defect. The dependence of spin polarization on the width of ZGNR is also studied. The underlying mechanism is analyzed through the flower defect–induced different distributions of spin up and spin down local density of states.

In this paper, we study electrical properties of AB-stacked bilayer graphene-DNA hybrid nanostructure connected to two semi-infinite monolayer graphene nanoribbon leads. We investigated two types of devices with both zigzag and armchair edges and the results are evaluated by replacing the junction position. Our calculations are based on the tight-binding approximation and the Green's function method in which the electrical transmission, the density of states (DOS) and the local density of states (LDOS) are calculated numerically. In the metallic bilayer graphene device via creating a nanopore and translocating the DNA molecule, the electron transmission reduces and an energy gap opens, so that, the metal-semiconductor phase transition occurs. Also, our results indicate that the model AC leads to a more considerable energy gap than model AB. Our results have important applications in DNA sensing.

We studied the valley dependent transport in a T junction consisting of an armchair lead and two zigzag leads. Electrons transmitted from the armchair lead to the two outgoing zigzag leads can be valley polarized. When the two outgoing leads have different widths, electrons are pushed into the wider lead and as a result, the valley polarization of the current in the narrow lead is enhanced with an oscillatory dependence on energy. The oscillation pattern is determined by the widths of the two zigzag leads. We analyzed the total local density of states of the device region of the junction and cannot find features that attribute this enhancement to quasi-bound state formation.

By applying scanning tunneling microscope (STM), we directly observed the coexistence of superconductivity and Moire pattern on Se terminated surface of PbTaSe2. Two different Moire periodicities with 9.7 and 24 times of the crystal lattice were observed and the Moire patterns showed distinct characters at different sample biases. Scanning tunneling spectroscopy (STS) studies revealed that the electronic structures were greatly modified by the Moire patterns, and Moire patterns with different manifestations had distinct electronic structures outside the superconducting (SC) gap. The main difference of the electronic structures of the bright and dark area of the Moire pattern is a 1 meV energy shift of the peak positions on the local density of states (LDOS). We argued that the interlayer chemical bond and the multiple rotation conditions at the surface were responsible for the various manifestations of Moire patterns and the great modifications of electronic structures. On surfaces with different Moire patterns, the SC gaps are only slightly changed and remains homogeneous across the surfaces, which indicates that the proximity effect is the origin of superconductivity on Se surfaces.

Structural and electronic properties of bilayer graphene films and nanostructures obtained through the graphitization of SiC(0001) were investigated in this work using scanning tunneling microscopy and spectroscopy. We report on the observation of triangular nanostructures which result from extended stacking faults in the SiC substrate and their effects on graphene layers that are formed on top of them. Spectroscopic measurements revealed distinct electronic responses as a function of the local hydrogen intercalation. Spectroscopic signatures ranging from single- to double-layer graphene, as well as intermediate states were observed as a consequence of the (in)complete hydrogen intercalation process. High resolution topographic scanning tunneling microscopy images at resonant bias voltages inside triangular nanostructures reveal that the bottom layer of the bilayer graphene film is still bonded to the substrate. Therefore, the triangular nanostructures present edges and facets with the coexistence of carbon atoms in sp3 and sp2 hybridizations. Using atomistic calculations we have modeled the local density of states of these objects reproducing their electronic response. The generation of regions with distinct electronic responses is potentially interesting for high-density data storage with hidden bit capabilities., The authors acknowledge experimental support by the Brazilian Synchrotron Light Laboratory (LNLS). Financial support was provided by CNPq, CAPES, FAPEMIG and INCT-Nano-Carbono. This work was partially financed by the Project FIS2016-76617-P of the Spanish Ministry of Economy and Competitiveness MINECO, the Basque Government under the ELKARTEK project (SUPER), and the University of the Basque Country (Grant No. IT-756-13).

The Dirac-like cones underlie many unique properties of photonic crystals (PhCs). This paper aims to design fabrication-friendly PhCs with Dirac-like cones for transverse magnetic (TM) modes and transverse electric (TE) modes at different specific frequencies. By maximizing the minimum of a collection of the local density of states corresponding to different judiciously selected sources, this paper demonstrates that Dirac-like cones formed by the degeneracy of a doubly degenerate mode and a single mode at different desired frequencies are successfully obtained. The exotic wave manipulation properties associated with Dirac-like cones, such as cloaking, wavefront shaping and tunneling through bent channels, are exhibited based on the optimized structures. This paper also demonstrates that the proposed method could be used for the design of PhCs with one Dirac-like cone at ω , and one monopolar band at 2 ω at the Γ point, and PhCs with third order Dirac-like cones, which have potential applications in nonlinear optics. All topological patterns of the optimized PhCs are reported and have regular and smooth features, meaning they can be readily fabricated.

Synthesis of atomically pure carbon nanotubes (CNT) is difficult. Often, defects form in the structures consisting of carbon rings of non-uniform size and shape. Employing density functional theory combined with a Greens function scattering approach; we investigate the electronic properties of defective CNTs. We use the sculpturene method to form CNTs with a range of defect types, consisting of four-, five-, seven-, eight-, and ten-atom rings. We find that these defects have a non-trivial effect on the transport, often leading to decreased conductance, but also effecting the band-gap (Eg). We also plot the local density of states around the Fermi energy for a range of systems and generally find that higher levels of disorder cause a greater degree of localisation, which helps to explain the electronic properties.

We study the spin-polarized transport induced by photoirradiation in zigzag silicene nanosystem, based on tight-binding approach, Green's function method and Landauer–Buttiker formula. By applying strong circular polarized light, silicene nanosystem can be transformed into a quantum Hall insulator, where the spin-down subband is gapped while the spin-up subband persists gapless edge state. Therefore, the dc conductance is dominated by the spin-up electrons, and the spin polarization can reach almost 100% around the Fermi energy. The spatial-resolved local density of states confirm that the spin-up electrons transport at two edges of the nanosystem in opposite current directions. Furthermore, because of the topological origin of the edge state, the spin-polarized transport is very robust against the size change of the nanosystem.

Metallic nanostructures can strongly influence the fluorescence emission process as they profoundly alter the field and local density of states at the nanoscale. So far, a number of studies use nanostructures with metallic nanogaps to control and enhance the fluorescence emission. Metallic nanoparticles on mirror (NPoM) nanostructures have drawn intense research interest due to their ease of fabrication and ability to form metallic nanogaps down to subnanometers. However, the emitters are usually randomly located in the whole gap region which prohibits a precise control of the fluorescence emission and a quantitative analysis. This study reports an NPoM nanostructure composed of gold nanorods (NRs) and a gold film with double polymethyl methacrylate (PMMA) layers as the spacer that sandwiches the molecules. With a two-step spin coating method, the thickness of each PMMA layer can be precisely controlled by varying the spin coating parameters. Therefore, the vertical position of the emitters in the nanogap can be adjusted as expected. This double layer structure results in a tunable and enhanced fluorescence emission. The experimental results show that the enhancement of the fluorescence intensity and the spontaneous decay rate is sensitive to the vertical position of the emitters and the thickness of the PMMA spacer, and unveil the complete evolution from fluorescence enhancement to quenching as the emitter approaches either the gold NR or the gold film, which are well predicted by the theoretical simulation results. The proposed results may have promising applications associated with the modification of spontaneous emission in plasmonic nanogap structures.

The spectral functions are studied in conjunction with the dyadic Green’s functions for various media. The dyadic Green’s functions are found using the eigenfunction expansion method for homogeneous, inhomogeneous, periodic, lossless, lossy, and anisotropic media, guided by the BlochFloquet theorem. For the lossless media cases, the spectral functions can be directly related to the photon local density of states, and hence, to the electromagnetic energy density. For the lossy case, the spectral function can be related to the field correlation function. Because of these properties, one can derive properties for field correlations and the Langevin-source correlations without resorting to the fluctuation dissipation theorem. The results are corroborated by the fluctuation dissipation theorem. An expression for the local density of states for lossy, inhomogeneous, and dispersive media has also been suggested. PACS numbers: Valid PACS appear here

In a Type II superconductor, the vortex core behaves like a normal metal. Consequently, the single-particle density of states in the vortex core of a conventional Type II superconductor remains either flat or (for very clean single crystals) exhibits a peak at zero bias due to the formation of Caroli-de Gennes-Matricon bound state inside the core. Here we report an unusual observation from scanning tunneling spectroscopy measurements in a weakly pinned thin film of the conventional s-wave superconductor a-MoGe, namely, that a soft gap in the local density of states continues to exist even at the center of the vortex core. We ascribe this observation to rapid fluctuation of vortices about their mean position that blurs the boundary between the gapless normal core and the gapped superconducting region outside. Analyzing the data as a function of magnetic field we show that the variation of fluctuation amplitude as a function of magnetic field is consistent with quantum zero-point motion of vortices., arXiv admin note: substantial text overlap with arXiv:1905.01045

Phase singularities appear ubiquitously in wavefields, regardless of the wave equation. Such topological defects can lead to wavefront dislocations, as observed in a humongous number of classical wave experiments. Phase singularities of wave functions are also at the heart of the topological classification of the gapped phases of matter. Despite identical singular features, topological insulators and topological defects in waves remain two distinct fields. Realising 1D microwave insulators, we experimentally observe a wavefront dislocation – a 2D phase singularity – in the local density of states when the systems undergo a topological phase transition. We show theoretically that the change in the number of interference fringes at the transition reveals the topological index that characterises the band topology in the insulator., Topological properties are defined from singularities of the wave functions delocalised in the bulk of the material, but most experimental manifestations remain indirect. Here, the authors observe a wavefront dislocation as a direct evidence of the phase singularity of the delocalised wave functions in 1D microwave photonic insulators.

In previous reports, experimental studies have shown that both thermal stability and strength can be controlled by grain boundary (GB) segregation. In this study, we investigate the segregation behavior of solute (Ti, Ag and Ta) atoms to low/high-angle symmetric tilt grain boundaries (STGBs) of W using density functional theory (DFT) calculations and supported by TEM experiments. We found no segregation preference for Ti or Ta at low-angle STGBs; however, they exhibit a slight segregation tendency to the core of high-angle STGBs. In contrast, Ag is more prone to segregate in and all around the GB plane. We estimated the mechanical and electronic contributions to solution energy and found that the electronic contribution is dominant. Furthermore, the role of d − valence electrons of solute and W atoms, was analyzed using the local density of states (PDOS). We found that substantial d − valence electrons hybridization in the case of Ta plays an important role in stabilizing W-Ta bonds, while the anisotropic nature of W-Ti bond contributes to stabilize surrounding W atoms. Charge transfer analysis revealed that Ti and Ta lose electrons to W atoms. Contrary to the electronegativity rule, Ag atoms gain charge from neighboring W atoms and excellent s − s hybridization may explain the increased GB segregation of Ag atoms.

Fermion bound states at the center of the core of a vortex in a two-dimensional superconductor are investigated by analytically solving the Bogoliubov–de Gennes equations in a magnetic field. The metallic surface states of a strong topological insulator become superconducting via proximity effect with an s-wave superconductor. Due to the magnetic field, the states undergo Landau quantization. A zero-energy Majorana state arises for the Landau level $$n=0$$ together with an equally spaced ( $$\Delta ^2_{\infty }/E_F$$ ) sequence of fermion excitations. The spin-momentum locking due to the Rashba spin–orbit coupling is key to the formation of the Majorana state. Extending previous results in zero magnetic field, we present analytical expressions for the energy spectrum and the wave functions of the bound states in a finite magnetic field. The solutions consist of harmonic oscillator wave functions (associated Laguerre polynomials) times a function that falls off exponentially with distance $$\rho $$ from the core of the vortex as $$\exp [-\int _0^{\rho } d\rho ' \Delta (\rho ')/v_F]$$ . An analytic expression for the local density of states (LDOS) for the bound states is obtained. It depends on two length scales, $$1/k_F$$ and the magnetic length, $$l_H$$ , and the angular momentum index $$\mu $$ . The particle-hole symmetry is broken in the LDOS as a consequence of the spin–orbit coupling and the chirality of the vortex. We also discuss the spin polarization of the bound states.

Spectromicroscopy techniques with fast electrons can quantitatively measure the optical response of excitations with unrivalled spatial resolution. However, owing to their inherently scalar nature, electron waves cannot access the polarization-related quantities. Despite promising attempts based on the conversion of concepts originating from singular optics (such as vortex beams), the definition of an optical polarization analogue for fast electrons has remained an open question. Here we establish such an analogue using the dipole transition vector of the electron between two well-chosen singular wave states. We show that electron energy loss spectroscopy allows the direct measurement of the polarized electromagnetic local density of states. In particular, in the case of circular polarization, it directly measures the local optical spin density. This work establishes electron energy loss spectroscopy as a quantitative technique to tackle fundamental issues in nano-optics, such as super-chirality, local polarization of dark excitations or polarization singularities at the nanoscale. The functionality of electron energy loss spectroscopy can be extended to include a polarization analogue constructed via the dipole transition vector between two electronic states, bringing it closer to its optical counterpart.

Based on a model Hamiltonian including the on-site repulsive interaction among the electrons, we investigate the spatial configurations of mixed spin-triplet (dominant p-wave) and spin-singlet (coexisted s-wave and d-wave) pairing symmetries in bulk superconducting systems by numerically solving the Bogoliubov–de Gennes equations. The influences of the Zeeman field and the next-nearest-neighbor hopping on the order-parameter modulations are mainly discussed. Besides the quantized vortex states with point-like cores, the unclosed vortex chains and enclosed skyrmionic modes can remain stable in the present bulk sample. Furthermore, nonuniform patterns of the vortex lattice and the elliptical-like vortices can be obtained at appropriate applied flux. The corresponding zero-energy local density of states as well as the relative phase differences useful to display the skyrmionic texture are provided

The discovery of interaction-driven insulating and superconducting phases in moir\'e van der Waals heterostructures has sparked considerable interest in understanding the novel correlated physics of these systems. While a significant number of studies have focused on twisted bilayer graphene, correlated insulating states and a superconductivity-like transition up to 12 K have been reported in recent transport measurements of twisted double bilayer graphene. Here we present a scanning tunneling microscopy and spectroscopy study of gate-tunable twisted double bilayer graphene devices. We observe splitting of the van Hove singularity peak by ~20 meV at half-filling of the conduction flat band, with a corresponding reduction of the local density of states at the Fermi level. By mapping the tunneling differential conductance we show that this correlated system exhibits energetically split states that are spatially delocalized throughout the different regions in the moir\'e unit cell, inconsistent with order originating solely from onsite Coulomb repulsion within strongly-localized orbitals. We have performed self-consistent Hartree-Fock calculations that suggest exchange-driven spontaneous symmetry breaking in the degenerate conduction flat band is the origin of the observed correlated state. Our results provide new insight into the nature of electron-electron interactions in twisted double bilayer graphene and related moir\'e systems., Comment: 24 pages, 5 figures

We test the valley-filtering capabilities of a quantum dot inscribed by locally straining an $\ensuremath{\alpha}\text{\ensuremath{-}}{\mathcal{T}}_{3}$ lattice. Specifically, we consider an out-of-plane Gaussian bump in the center of a four-terminal configuration and calculate the generated pseudomagnetic field having an opposite direction for electrons originating from different valleys, the resulting valley-polarized currents, and the conductance between the injector and collector situated opposite one another. Depending on the quantum dot's width and width-to-height ratio, we detect different transport regimes with and without valley filtering for both the $\ensuremath{\alpha}\text{\ensuremath{-}}{\mathcal{T}}_{3}$ and dice lattice structures. In addition, we analyze the essence of the conductance resonances with a high valley polarization in terms of related (pseudo-) Landau levels, the spatial distribution of the local density of states, and the local current densities. The observed local charge and current density patterns reflect the local inversion symmetry breaking by the strain, besides the global inversion symmetry breaking due to the scaling parameter $\ensuremath{\alpha}$. By this way we can also filter out different sublattices.

Infinite quasiperiodic arrangements in space, such as quasicrystals, are typically described as projections of higher-dimensional periodic lattices onto the physical dimension. The concept of a reference higher-dimensional space, called a superspace, has proved useful in relation to quasiperiodic systems. Although some quantum-mechanical systems in quasiperiodic media have been shown to admit quasiperiodic states, any sort of general Hamiltonian formalism in superspace is lacking to this date. Here, we show how to extend generic quantum-mechanical Hamiltonians to higher dimensions in such a way that eigenstates of the original Hamiltonian are obtained as projections of the Hamiltonian in superspace, which we call the super Hamiltonian. We apply the super Hamiltonian formalism to a simple, yet realistic one-dimensional quantum particle in a quasiperiodic potential without the tight-binding approximation, and obtain continuously labelled eigenstates of the system corresponding to a continuous spectrum. All states corresponding to the continuum are quasiperiodic. We also obtain the Green's functions for continuum states in closed form and, from them, the density of states and local density of states, and scattering states off defects and impurities. The closed form of this one-dimensional Green's function is equally valid for any continuum state in any one-dimensional single-particle quantum system admitting continuous spectrum. With the basis set we use, which is periodic in superspace, and therefore quasiperiodic in physical space, we find that Anderson-localised states are also quasiperiodic if distributional solutions are admitted, but circumvent this difficulty by generalising the superspace method to open boundary conditions (cont'd)., 11 pages, 6 figures. See article for full abstract

12 pags., 8 figs. -- This article belongs to the Special Issue Plasmonics and Nano-Optics from UV to THz: Materials and Applications, Resonant optical modes arising in all-dielectric metasurfaces have attracted much attention in recent years, especially when so-called bound states in the continuum (BICs) with diverging lifetimes are supported. With the aim of studying theoretically the emergence of BICs, we extend a coupled electric and magnetic dipole analytical formulation to deal with the proper metasurface Green function for the infinite lattice. Thereby, we show how to excite metasurface BICs, being able to address their near-field pattern through point-source excitation and their local density of states. We apply this formulation to fully characterize symmetry-protected BICs arising in all-dielectric metasurfaces made of Si nanospheres, revealing their near-field pattern and local density of states, and, thus, the mechanisms precluding their radiation into the continuum. This formulation provides, in turn, an insightful and fast tool to characterize BICs (and any other leaky/guided mode) near fields in all-dielectric (and also plasmonic) metasurfaces, which might be especially useful for the design of planar nanophotonic devices based on such resonant modes., This research was funded by the Spanish Ministerio de Ciencia e Innovación (MICIU/AEI/ FEDER,UE) through the grant MELODIA (PGC2018-095777-B-C21), and by the Ministerio de Educación, Cultura y Deporte through a PhD Fellowship (FPU15/03566).

There is immense interest in how the local environment influences the electronic structure of materials at the single-layer limit. We characterize moir\'e induced spatial variations in the electronic structure of in situ grown monolayer ${\mathrm{V}}_{2}{\mathrm{S}}_{3}$ on Au(111) by means of low-temperature scanning tunneling microscopy and spectroscopy. We observe a long-range modulation of the integrated local density of states (LDOS), and quantify this modulation with respect to the moir\'e superstructure for multiple orientations of the monolayer with respect to the substrate. Scanning tunneling spectroscopy reveals a prominent peak in the LDOS, which is shifted in energy at different points of the moir\'e superstructure. Comparing ab initio calculations with angle-resolved photoemission, we are able to attribute this peak to bands that exhibit a large out of plane $d$-orbital character. This suggests that the moir\'e driven variations in the measured density of states are driven by a periodic modulation of the monolayer-substrate hybridization.

Molecular magnetic compounds, which combine the advantages of nanoscale behaviors with the properties of bulk magnetic materials, are particularly attractive in the fields of high-density information storage and quantum computing. Before molecular electronic devices can be fabricated, a crucial task is the measurement and understanding of the transport behaviors. Herein, we consider a magnetic molecular trimer sandwiched between two metal electrodes, and, with the aid of the sophisticated full density matrix numerical renormalization group (FDM-NRG) technique, we study the effect of magnetic anisotropy on the charge transport properties, illustrated by the local density of states (LDOS, which is proportional to the differential conductance), the Kondo effect, and the temperature and inter-monomer hopping robustness. Three kinds of energy peaks are clarified in the LDOS: the Coulomb, the Kondo and the Ruderman-Kittel-Kasuya-Yosida (RKKY) peaks. The local magnetic moment and entropy go through four different regimes as the temperature decreases. The Kondo temperature TK could be described by a generalized Haldane's formula, revealing in detail the process where the local moment is partially screened by the itinerant electrons. A relationship between the width of the Kondo resonant peak WK and TK is built, ensuring the extraction of TK from WK in an efficient way. As the inter-monomer hopping integral varies, the ground state of the trimer changes from a spin quadruplet to a magnetically frustrated phase, then to an orbital spin singlet through two first order quantum phase transitions. In the first two phases, the Kondo peak in the transmission coefficient reaches its unitary limit, while in the orbital spin singlet, it is totally suppressed. We demonstrate that magnetic anisotropy may also induce the Kondo effect, even without Coulomb repulsion, hence it is replaceable in the many-body behaviours at low temperature.

We study discrete random Schrödinger operators via the supersymmetric formalism. We develop a cluster expansion that converges at both strong and weak disorder. We prove the exponential decay of the disorder-averaged Green’s function and the smoothness of the local density of states either at weak disorder and at energies in proximity of the unperturbed spectrum or at strong disorder and at any energy. As an application, we establish Lifshitz-tail-type estimates for the local density of states and thus localization at weak disorder.

Spontaneous orbital magnetism observed in twisted bilayer graphene (tBG) on nearly aligned hexagonal boron nitride (BN) substrate builds on top of the electronic structure resulting from combined G/G and G/BN double moire interfaces. Here we show that tBG/BN commensurate double moire patterns can be classified into two types, each favoring the narrowing of either the conduction or valence bands on average, and obtain the evolution of the bands as a function of the interlayer sliding vectors and electric fields. Finite valley Chern numbers $\pm 1$ are found in a wide range of parameter space when the moire bands are isolated through gaps, while the local density of states associated to the flat bands are weakly affected by the BN substrate invariably concentrating around the AA-stacked regions of tBG. We illustrate the impact of the BN substrate for a particularly pronounced electron-hole asymmetric band structure by calculating the optical conductivities of twisted bilayer graphene near the magic angle as a function of carrier density. The band structures corresponding to other $N$-multiple commensurate moire period ratios indicate it is possible to achieve narrow width $W \lesssim 30$ meV isolated folded band bundles for tBG angles $\theta \lesssim 1^{\circ}$., Comment: 17 pages, 9 figures

Metal-to-insulator transitions (MIT) can be driven by a number of different mechanisms, each resulting in a different type of insulator—Change in chemical potential can induce a transition from a metal to a band insulator; strong correlations can drive a metal into a Mott insulator with an energy gap; an Anderson transition, on the other hand, due to disorder leads to a localized insulator without a gap in the spectrum. Here, we report the discovery of an alternative route for MIT driven by the creation of a network of narrow channels. Transport data on Pt substituted for Ti in 1T-TiSe2 shows a dramatic increase of resistivity by five orders of magnitude for few % of Pt substitution, with a power-law dependence of the temperature-dependent resistivity ρ(T). Our scanning tunneling microscopy data show that Pt induces an irregular network of nanometer-thick domain walls (DWs) of charge density wave (CDW) order, which pull charge carriers out of the bulk and into the DWs. While the CDW domains are gapped, the charges confined to the narrow DWs interact strongly, with pseudogap-like suppression in the local density of states, even when they were weakly interacting in the bulk, and scatter at the DW network interconnects thereby generating the highly resistive state. Angle-resolved photoemission spectroscopy spectra exhibit pseudogap behavior corroborating the spatial coexistence of gapped domains and narrow domain walls with excess charge carriers.

We report a microscopic electronic mechanism for nanoscale skyrmion formation and topological metalicity originating from Rashba and double-exchange physics. The results are based on hybrid simulations in a model that explicitly retains itinerant electronic degrees of freedom. A simple physical picture is provided via an effective short-range spin model. We identify hexagonal and square lattice arrangements of skyrmions in two different regimes of the parameter space. Sparse skyrmions emerge at finite temperatures as excitations of the ferromagnetic phase. The skyrmion states are characterized as topological metals via explicit calculations of the Bott index and the Hall conductivity. Oscillations in local density of states are shown to arise from a combination of confinement effects and emergent gauge-fields. We also emphasize the importance of a consistent treatment of spin-orbit coupling for calculating electronic properties of metals hosting unconventional magnetic textures such as skyrmions.

We present results for the electronic and magnetic structure of Mn and Fe clusters on Nb(110) surface, focusing on building blocks of atomic chains as possible realizations of topological superconductivity. The magnetic ground states of the atomic dimers and most of the monatomic chains are determined by the nearest-neighbor isotropic interaction. The dependence on the crystallographic direction as well as on the atomic coordination number is analyzed via an orbital decomposition of this isotropic interaction based on the spin-cluster expansion and the difference in the local density of states between ferromagnetic and antiferromagnetic configurations. A spin-spiral ground state is obtained for Fe chains along the [$1\overline{1}0$] direction as a consequence of the frustration of the isotropic interactions. Here, a flat spin-spiral dispersion relation is identified, which can stabilize spin spirals with various wave vectors together with the magnetic anisotropy. This may lead to the observation of spin spirals of different wave vectors and chiralities in longer chains instead of a unique ground state., Comment: 13 pages, 6 figures, 5 tables

We have implemented the Bogoliubov-de Gennes equation in a screened Korringa-Kohn-Rostoker method for solving, self-consistently, the superconducting state for three-dimensional (3D) crystals including substitutional impurities. In this paper we extend this theoretical framework to allow for collinear magnetism and apply it to fcc Pb with 3D magnetic impurities. In the presence of magnetic impurities, there is a pair-breaking effect that results in in-gap Yu-Shiba-Rusinov (YSR) states which we decompose into contributions from the individual orbital character. We determine the spatial extent of these impurity states, showing how the different orbital character affects the details of the YSR states within the superconducting gap. Our work highlights the importance of a first-principles-based description which captures the quantitative details, making direct comparisons with experimental findings possible., The above work was supported by the Centre for Doctoral Training in Condensed Matter Physics, funded by EPSRC Grant No. EP/L015544/1. T.G.S. gratefully acknowledges support by Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) Grant No. TRR 173/2 - 268565370 Spin+X (project A11). G.C. gratefully acknowledges support from the European Union's Horizon 2020 research and innovation program under Marie Skłodowska-Curie Grant Agreement No. 754510. This work was supported by Spanish MINECO (the Severo Ochoa Centers of Excellence Program under Grant No. SEV- 2017-0706), Spanish MICIU, AEI and EU FEDER (Grant No. PGC2018-096955-B-C43), and Generalitat de Catalunya (Grant No. 2017SGR1506 and the CERCA program). The work was also supported by the European Union MaX Center of Excellence (EU-H2020 Grant No. 824143). M.G. thanks the visiting professorship program of the Centre for Dynamics and Topology at Johannes Gutenberg University Mainz.