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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.

We propose a mechanism to substantially rectify radiative heat flow by having one side of the thermal diode offering a large contrast in the local density of electromagnetic states, while the opposite side serving as a narrow bandpass filter that limits the transport to a desired spectral range. To demonstrate, we realize such a scenario by matching thin films of metal-to-insulator transition materials and polar dielectrics in the near field. By leveraging the distinct scaling behaviors of the local density of states with film thickness for metals and insulators, we theoretically achieve rectification ratios over 140, a 10-fold improvement over the state of the art, with nanofilms of vanadium dioxide and cubic boron nitride in the parallel-plane geometry at experimentally feasible gap sizes (\ensuremath{\sim}100 nm). Our rational design offers relative ease of fabrication, flexible choice of materials, and robustness against deviations from optimal film thicknesses. We expect this work to facilitate the application of thermal diodes in solid-state thermal circuits and energy-conversion devices.

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

Slow light in topological valley photonic crystal structures offers new possibilities to enhance light-matter interaction. We report a topological cavity based on slow light topological edge mode for broadband Purcell enhancement. The topological edge modes with large group indices over 100 can be realized with a bearded interface between two topologically distinct valley photonic crystals, featuring the greatly enhanced Purcell factor because of the increased local density of states. In the slow light regime, the topological cavity supports much more cavity modes with higher quality factor than that in the fast light regime, which is both demonstrated theoretically and experimentally. We demonstrate the cavity enables the broadband Purcell enhancement together with substantial Purcell factor, benefiting from dense cavity modes with high quality factor in a wide spectral range. It has great benefit to the realization of high-efficiency quantum-dot-based single-photon sources and entangled-photon sources with less restriction on spectral match. Such topological cavity could serve as a significant building block toward the development of photonic integrated circuits with embedded quantum emitters., Comment: 16 pages, 4 figures

We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible computational cost. Based on deep neural networks, our workflow yields the local density of states (LDOS) for a given atomic configuration. From the LDOS, spatially-resolved, energy-resolved, and integrated quantities can be calculated, including the DFT total free energy, which serves as the Born-Oppenheimer potential energy surface for the atoms. We demonstrate the efficacy of this approach for both solid and liquid metals and compare results between independent and unified machine-learning models for solid and liquid aluminum. Our machine-learning density functional theory framework opens up the path towards multiscale materials modeling for matter under ambient and extreme conditions at a computational scale and cost that is unattainable with current algorithms.

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.

The multifractal superconducting state originates from the interplay of Anderson localization and interaction effects. In this article we overview the recent theory of the superconductivity enhancement by multifractality and extend it to describe the spectral properties of superconductors on the scales of the order of the superconducting gap. Specifically, using the approach based on renormalization group within the nonlinear sigma model, we develop the theory of a multifractal superconducting state in thin films. We derive a modified Usadel equation that incorporates the interplay of disorder and interactions at energy scales larger than the spectral gap and study the effect of such an interplay on the low-energy physics. We determine the spectral gap at zero temperature which occurs to be proportional to the multifracally enhanced superconducting transition temperature. The modified Usadel equation results in the disorder-averaged density of states that, near the spectral gap, resembles the one obtained in the model of a spatially random superconducting order parameter. We reveal strong mesoscopic fluctuations of the local density of states in the superconducting state. Such strong mesoscopic fluctuations imply that the interval of energies in which the superconducting gap establishes is parametrically large in systems with multifractally-enhanced superconductivity., Comment: 30 pages, 3 figures, accepted to Localisation 2020 volume of Annals of Physics

For the pristine phosphorene nanoribbons (PNRs) with edge states, there exist two categories of edge bands near the Fermi energy (${E}_{F}$), i.e., the shuttle-shaped twofold-degenerate and the near-flat simple degenerate edge bands. However, the usual experimental measurement may not distinguish the difference between the two categories of edge bands. Here we study the varying rule for the edge bands of PNRs under an external electrostatic field. By using the KWANT code based on the tight-binding approach, we find that the twofold-degenerate edge bands can be divided into two separated shuttles until the degeneracy is completely removed and a gap near ${E}_{F}$ is opened under a sufficiently strong in-plane electric field. Importantly, each shuttle from the ribbon upper or lower edge outmost atoms is identified according to the local density of states. However, under a small off-plane field the shuttle-shaped bands are easily induced into two near-flat bands contributed from the edge atoms of the top and bottom sublayers, respectively. The evidence provides the edge and sublayer degrees of freedom (DOF) for the PNRs with shuttle-shaped edge bands, which is obviously different from another category of PNRs intrinsically with near-flat edge bands. This is because the former category of ribbons solely have four zigzaglike atomic configurations at the edges in each unit cell, which also results in that the property is robust against the point defect in the ribbon center area. As an application, furthermore, based on this issue we propose a homogenous junction of a shuttle-edge-band PNR attached by two electric gates. Interestingly, the transport property of the junction with field manipulation well reflects the characteristics of the two DOFs. These findings may provide a further understanding on PNRs and initiate new developments in PNR-based electronics.

Angle disorder is an intrinsic feature of twisted bilayer graphene and other moir\'e materials. Here, we discuss electron transport in twisted bilayer graphene in the presence of angle disorder. We compute the local density of states and the Landauer-B\"uttiker transmission through an angle disorder barrier of width comparable to the moir\'e period, using a decimation technique based on a real space description. We find that barriers which separate regions where the width of the bands differ by 50% or more lead to a minor suppression of the transmission, and that the transmission is close to one for normal incidence, which is reminiscent of Klein tunneling. These results suggest that transport in twisted bilayer graphene is weakly affected by twist angle disorder., Comment: 5 pages, 4 figures and supplementary material

The signatures of Majorana zero-energy mode leaking into a spin-charge entangled double quantum dot are investigated theoretically in the strong electron correlation regime. The considered setup consists of two capacitively coupled quantum dots attached to external contacts and side-attached to topological superconducting wire hosting Majorana quasiparticles. We show that the presence of Majorana mode gives rise to unique features in the local density of states in the $SU(4)$ Kondo regime. Moreover, it greatly modifies the gate voltage dependence of the linear conductance, leading to fractional values of the conductance. We also analyze the effect of a finite length of topological wire and demonstrate that non-zero overlap of Majorana modes at the ends of the wire is revealed in local extrema present in the local density of states of the dot coupled directly to the wire. The calculations are performed with the aid of the numerical renormalization group method., Comment: 12 pages, 10 figures

We demonstrate a fundamental breakdown of the photonic spontaneous emission (SE) formula derived from Fermi's golden rule, in absorptive and amplifying media, where one assumes the SE rate scales with the local photon density of states, an approach often used in more complex, semiclassical nanophotonics simulations. Using a rigorous quantization of the macroscopic Maxwell equations in the presence of arbitrary linear media, we derive a corrected Fermi's golden rule and master equation for a quantum two-level system (TLS) that yields a quantum pumping term and a modified decay rate that is net positive. We show rigorous numerical results of the temporal dynamics of the TLS for an example of two coupled microdisk resonators, forming a gain-loss medium, and demonstrate the clear failure of the commonly adopted formulas based solely on the local density of states., Comment: 6 pages, 3 figures

We present a fully relativistic first-principles-based theoretical approach for the calculation of the spectral properties of magnetic impurities on the surface of a superconducting substrate, providing a material specific framework for the investigation of the Yu-Shiba-Rusinov (YSR) states. By using a suitable orbital decomposition of the local densities of states we discuss in great detail the formation of the YSR states for an Mn adatom and for two kinds of Mn dimers placed on the Nb(110) surface and compare our results to recent experimental findings. In the case of the adatom we find that the spin-orbit coupling slightly shifts some of the YSR peaks and also the local spin polarization on the Nb atoms has marginal effects on their positions. Moreover, by scaling the exchange field on the Mn site we could explain the lack of the dx2−y2-like YSR state in the spectrum. While our results for a close packed ferromagnetic dimer are in satisfactory agreement with the experimentally observed splitting of the YSR states, in the case of an antiferromagnetic dimer we find that the spin-orbit coupling is not sufficiently large to explain the splitting of the YSR states seen in the experiment. Changing the relative orientation of the magnetic moments in this dimer induces splitting of the YSR states and also shifts their energy, leading even to the formation of a zero bias peak in the case of the deepest YSR state., Among the authors B.N., A.L., L.S., and B.U. are grateful for the financial support by the Ministry for Innovation and Technology and the National Research, Development and Innovation Office under Project No. K131938 and within the Quantum Information National Laboratory of Hungary. B.N. is also grateful for the support of ÚNKP-20-3-II-BME-249 New National Excellence Program of the Ministry for Innovation and Technology of Hungary. G.C. gratefully acknowledges support from the European Union's Horizon 2020 research and innovation program under the Marie Sklodowska-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).

We present an exhaustive study of Andreev crystals (ACs)—quasi-one-dimensional superconducting wires with a periodic distribution of magnetic regions. The exchange field in these regions is assumed to be much smaller than the Fermi energy. Hence, the transport through the magnetic region can be described within the quasiclassical approximation. In the first part of the paper, by assuming that the separation between the magnetic regions is larger than the coherence length, we derive the effective nearest-neighbor tight-binding equations for ACs with a helical magnetic configuration. The spectrum within the gap of the host superconductor shows a pair of energy-symmetric bands. By increasing the strength of the magnetic impurities in ferromagnetic ACs, these bands cross without interacting. However, in any other helical configuration, there is a value of the magnetic strength at which the bands touch each other, forming a Dirac point. Further increase of the magnetic strength leads to a system with an inverted gap. We study junctions between ACs with inverted spectrum and show that junctions between (anti)ferromagnetic ACs (always) never exhibit bound states at the interface. In the second part, we extend our analysis beyond the nearest-neighbor approximation by solving the Eilenberger equation for infinite ACs and junctions between semi-infinite ACs with collinear magnetization. From the obtained quasiclassical Green functions, we compute the local density of states and the local spin polarization in anti- and ferromagnetic ACs. We show that these junctions may exhibit bound states at the interface and fractionalization of the surface spin polarization., M.R. and F.S.B. acknowledge funding by the Spanish Ministerio de Ciencia, Innovación y Universidades (MICINN) (Project FIS2017-82804-P), and EU’s Horizon 2020 research and innovation program under Grant Agreement No. 800923 (SUPERTED). I.V.T. acknowledges support by Grupos Consolidados UPV/EHU del Gobierno Vasco (Grant No. IT1249-19)

The ab initio simulation of charged interfaces in the framework of density functional theory (DFT) is heavily employed for the study of electrochemical energy conversion processes. The capacitance is the primary descriptor for the response of the electrochemical interface. It is essentially equal to the inverse of the energy curvature as a function of electron number, and as such there appears a conflict with the fundamental principle of piecewise linearity in DFT that requires the energy curvature to be zero at fractional electron numbers, i.e., almost everywhere. To resolve this conflict, we derive an exact expression between the energy curvature and the Kohn-Sham density of states, the local density of states, and the Fukui potential. We find that the piecewise linearity requirement does not hold for the volume- or area-specific energy of extended systems and surfaces. Applied to the joint density functional theory of an electrode-electrolyte interface, including the ionic and dielectric response of the electrolyte, the same expression represents a rigorous basis for the partitioning of the total interfacial capacitance into contributions of the quantum capacitance, space-charge capacitance, and electrochemical double-layer capacitance. It provides insight into the influence of the electrode material, thickness, and temperature on the charging characteristics, as demonstrated by results for a bulk gold electrode, a single-layer gold electrode, and a single-layer graphene electrode.

Trilayer graphene with a twisted middle layer has recently emerged as a new platform exhibiting correlated phases and superconductivity near its magic angle. A detailed characterization of its electronic structure in the parameter space of twist angle $\theta$, interlayer potential difference $\Delta$, and top-bottom layer stacking $\tau$ reveals that flat bands with large Coulomb energy vs bandwidth $U/W > 1$ are expected within a range of $\pm 0.2^{\circ}$ near $\theta \simeq1.5^{\circ}$ and $\theta \simeq1.2^{\circ}$ for $\tau_{\rm AA}$ top-bottom layer stacking, between a wider $1^{\circ} \sim 1.7^{\circ}$ range for $\tau_{\rm AB}$ stacking, whose bands often have finite valley Chern numbers thanks to the opening of primary and secondary band gaps in the presence of a finite $\Delta$, and below $\theta \lesssim 0.6^{\circ}$ for all $\tau$ considered. The largest $U/W$ ratios are expected at the magic angle $\sim 1.5^{\circ}$ when $|\Delta| \sim 0$~meV for AA, and slightly below near $\sim 1.4^{\circ}$ for finite $|\Delta| \sim 25$~meV for AB stackings, and near $\theta \sim 0.4^{\circ}$ for both stackings. When ${\tau}$ is the saddle point stacking vector between AB and BA we observe pronounced anisotropic local density of states (LDOS) strip patterns with broken triangular rotational symmetry. We present optical conductivity calculations that reflect the changes in the electronic structure introduced by the stacking and gate tunable system parameters., Comment: 13 pages 8 figures

The photonic local density of states (PLDOS) determines the light matter interaction strength in nanophotonic devices. For standard dielectric devices, the PLDOS is fundamentally limited by diffraction, but its precise dependence on the size parameter $s$ of a device can be non-trivial. Here, we measure the PLDOS dependence on the size parameter in a waveguide using a new technique - nanowaveguide coupled cathode luminescence (CL). We observe that depending on the position within the waveguide cross-section, the effective diffraction limit of the PLDOS varies, and the PLDOS peak shape changes. Our results are of fundamental importance for optimizing coupling to nanophotonic devices, and also open new avenues for spectroscopy based on evanescently coupled CL., Comment: Comments welcome

We study the resonant frequency gap in the short-range order photonic system. The decay rate measurements are performed for an emitter embedded in these structures to validate the changes in the local density of states.

In this paper we propose a novel approach to enhance the efficiency of the two-photon spontaneous emission process that is driven by the multifractal optical mode density of photonic structures based on the aperiodic distributions of Eisenstein and Gaussian primes. In particular, using the accurate Mie-Lorenz multipolar theory in combination with multifractal detrended fluctuation analysis, we compute the local density of states of periodic and aperiodic systems and demonstrate the formation of complete bandgaps with distinctive fractal scaling behavior for scattering arrays of dielectric nanocylinders. Moreover, we systematically study the Purcell enhancement and the most localized optical mode resonances in these novel aperiodic photonic systems and compute their two-photon spontaneous emission rates based on the general Green's tensor approach. Our results demonstrate that the excitation of the highly-resonant critical states of Eisenstein and Gaussian photonic arrays across broadband multifractal spectra gives rise to significantly enhanced emission rates compared to what is possible at the band-edges of periodic structures with comparable size. Besides defining a novel approach for enhanced quantum two-photon sources on the chip, the engineering of aperiodic bandgap structures with multifractal mode density may provide access to novel electromagnetic resonant phenomena in a multiscale-invariant vacuum for quantum nanophotonics applications., Comment: 14 pages, 9 Figures

In quantum dot (QD) electron transport experiments additional features can appear in the differential conductance $dI/dV$ that do not originate from discrete states in the QD, but rather from a modulation of the density-of-states (DOS) in the leads. These features are particularly pronounced when the leads are strongly confined low dimensional systems, such as in a nanowire (NW) where transport is one-dimensional and quasi-zero dimensional lead-states can emerge. In this paper we study such lead-states in InAs NWs. We use a QD integrated directly into the NW during the epitaxial growth as an energetically and spatially well-defined tunnel probe to perform $dI/dV$ spectroscopy of discrete bound states in the `left' and `right' NW lead segments. By tuning a sidegate in close proximity of one lead segment, we can distinguish transport features related to the modulation in the lead DOS and to excited states in the QD. We implement a non-interacting capacitance model and derive expressions for the slopes of QD and lead resonances that appear in two-dimensional plots of $dI/dV$ as a function of source-drain bias and gate voltage in terms of the different lever arms determined by the capacitive couplings. We discuss how the interplay between the lever arms affect the slopes. We verify our model by numerically calculating the $dI/dV$ using a resonant tunneling model with three non-interacting quantum dots in series. Finally, we used the model to describe the measured $dI/dV$ spectra and extract quantitatively the tunnel couplings of the lead segments. Our results constitute an important step towards a quantitative understanding of normal and superconducting subgap states in hybrid NW devices., Comment: 11 pages, 4 figures

Scanning tunnelling microscopy reveals an unexpected periodicity in the local density of states of a transition metal dichalcogenide — with a puzzling wavelength that casts the material as a quantum spin liquid.

We describe the formation of charge- and spin-density patterns induced by spin-selective photoexcitations of interacting fermionic systems in the presence of a microstructure. As an example, we consider a one-dimensional Hubbard-like system with a periodic magnetic microstructure, which has a uniform charge distribution in its ground state, and in which a long-lived charge-density pattern is induced by the spin-selective photoexcitation. Using tensor-network methods, we study the full quantum dynamics in the presence of electron-electron interactions and identify doublons as the main decay channel for the induced charge pattern. Our setup is compared to the optically induced spin transfer (OISTR) mechanism, in which ultrafast optically induced spin transfer in Heusler and magnetic compounds is associated to the difference of the local density of states of the different elements in the alloys. We find that applying a spin-selective excitation there induces spatially periodic patterns in local observables. Implications for pump-probe experiments on correlated materials and experiments with ultracold gases on optical lattices are discussed.

We calculate and resolve with unprecedented detail the local density of states (DOS) and momentum-dependent spectral functions at zero temperature of one of the key models for strongly correlated electron materials, the degenerate two-orbital Kanamori-Hubbard model, by means of a highly optimized Dynamical Mean Field Theory which uses the Density Matrix Renormalization Group as the impurity solver. When the system is hole doped, and in the presence of a finite interorbital Coulomb interaction we find the emergence of a novel holon-doublon in-gap subband which is split by the Hund's coupling. We also observe new interesting features in the DOS like the splitting of the lower Hubbard band into a coherent narrowly dispersing peak around the Fermi energy, and another subband which evolves with the chemical potential. We characterize the main transitions giving rise to each subband by calculating the response functions of specific projected operators and comparing with the energies in the atomic limit, obtaining excellent agreement. The detailed results for the spectral functions found in this work pave the way to study with great precision the microscopic quantum behavior in correlated materials., Replaced with updated results

In this paper we consider an extension of the Rosenzweig-Porter (RP) model, the L\'evy-RP (L-RP) model, in which the off-diagonal matrix elements are broadly distributed, providing a more realistic benchmark to develop an effective description of non-ergodic extended (NEE) states in interacting many-body disordered systems. We put forward a simple, general, and intuitive argument that allows one to unveil the multifractal structure of the mini-bands in the local spectrum when hybridization is due to anomalously large transition amplitudes in the tails of the distribution. The idea is that the energy spreading of the mini-bands can be determined self-consistently by requiring that the maximum of the matrix elements between a site $i$ and the other $N^{D_1}$ sites of the support set is of the same order of the Thouless energy itself $N^{D_1 - 1}$. This argument yields the fractal dimensions that characterize the statistics of the multifractal wave-functions in the NEE phase, as well as the whole phase diagram of the L-RP ensemble. Its predictions are confirmed both analytically, by a thorough investigation of the self-consistent equation for the local density of states obtained using the cavity approach, and numerically, via extensive exact diagonalizations., Comment: 21 pages, 14 figures

The functional renormalization group (FRG) provides a flexible tool to study correlations in low-dimensional electronic systems. In this paper, we present a novel FRG approach to the steady-state of quantum wires out of thermal equilibrium. Our method is correct up to second order in the two-particle interaction and accounts for inelastic scattering. We combine semi-analytic solutions of the flow equations with MPI parallelization techniques, which allows us to treat systems of up to 60 lattice sites. The equilibrium limit is well-understood and serves as a benchmark. We compute effective distribution functions, the local density of states, and the steady-state current and demonstrate that all of these quantities depend strongly on the choice of the cutoff employed within the FRG. Non-equilibrium is plagued by the lack of physical arguments in favor of a certain cutoff as well as by the appearance of secular higher-order terms which are only partly included in our approach. This demonstrates the inadequacy of a straightforward second-order FRG scheme to study interacting quantum wires out of equilibrium in the absence of a natural cutoff choice.

Author(s): Kameni Boumenou, C; Elizabeth, A; Babbe, F; Debot, A; Monig, H; Redinger, A | Abstract: In-depth understanding and subsequent optimization of the contact layers in thin film solar cells are of high importance in order to reduce the amount of nonradiative recombination and thereby improve device performance. In this work, the buried MoSe2/CuInSe2 interface of stoichiometric absorbers is investigated with scanning tunneling spectroscopy and Kelvin probe force microscopy combined with compositional measurements acquired via photo-electron spectroscopy after a mechanical lift-offnprocess. We find that the local density of states, as measured with scanning tunneling spectroscopy, is similar to the front-side of ultra-high vacuum annealed CISe absorbers. The grain boundaries exhibit a weak upward band bending, opposite to Cu-poor CuGaSe2, and we measure an increased Cu accumulation at the rear CISe surface compared to the bulk composition and a non-zero concentration of Cu on the Mo-side. Grazing incidence X-ray diffraction measurements corroborate that a small amount of a CuxSe secondary phase is present at the MoSe2/CuInSe2 interface in contrast to reports on Cu-poor material. Our findings shed new light into the complex interface formation of CuInSe2-based thin film solar cells grown under Cu-rich conditions.

International audience; We present an experimental technique adapted to characterize individual metallic nanostructures in terms of differential reflectivity spectroscopy. We analyze gold patch nanoantennas holding different morphological properties. Our experimental methodology shows steady and reliable results consistent with classical analytical approximations and simulation methods. This technique allows us to identify absorption properties of metallic nanostructures commonly associated with surface plasmon resonances. By contrasting the light absorbed solely by the metallic antenna with respect to a surrounding reference medium, we found that some antennas show absorption of almost 50% of the incident light across the range of the visible spectrum. Plasmonic patch nanoantennas are promising systems in which the confinement of the electromagnetic field inside the dielectric gap strongly modifies the local density of states.

Much of what is known about high-temperature cuprate superconductors stems from studies based on two surface analytical tools, angle-resolved photoemission spectroscopy (ARPES) and spectroscopic imaging scanning tunneling microscopy (SI-STM). A question of general interest is whether and when the surface properties probed by ARPES and SI-STM are representative of the intrinsic properties of bulk materials. We find this question is prominent in thin films of a rarely studied cuprate DBCO. We synthesize DBCO films by oxide molecular beam epitaxy and study them by in situ ARPES and SI-STM. Both ARPES and SI-STM show that the surface DBCO layer is different from the bulk of the film. It is heavily underdoped, while the doping level in the bulk is close to optimal doping evidenced by bulk-sensitive mutual inductance measurements. ARPES shows the typical electronic structure of a heavily underdoped CuO2 plane and two sets of one-dimensional bands originating from the CuO chains with one of them gapped. SI-STM reveals two different energy scales in the local density of states, with one corresponding to the superconductivity and the other one to the pseudogap. While the pseudogap shows large variations over the length scale of a few nanometers, the superconducting gap is very homogeneous. This indicates that the pseudogap and superconductivity are of different origins.

We present an approach to modify emission spectra of amplifiers by local density of states engineering with structured waveguides. More specifically, an inverse design algorithm is adopted to obtain the geometric parameters of the proposed structure that meets the local density of states target. The finite-difference time-domain numerical results indicate that the 3 dB bandwidth and the figure of merit on flatness in the structure we propose grow by over 22% and 32%, respectively, compared with the values of the typical reference baseline.

The use of metamaterial as a way to mitigate the negative effects of absorption in metals on the Purcell effect in metal-dielectric structures is investigated. A layered metal-dielectric structure is considered as an anisotropic medium in the long-wavelength limit. The dispersion of the surface plasmon appearing at the boundary between such a structure and a different dielectric material, as well as the position of the peak in the local density of states are studied for various combinations of materials and filling factors of the periodic structure. The calculated frequency dependence of the Purcell factor demonstrates an increase in peak value compared to the conventional plasmonic structure. The results obtained using effective media approach are compared to the results of numerical modelling. Funding Agencies|Linkoping University Library

At the nanometer scale, heat (phonon) transport is sensitive to the contact details at the interface due to the phonon wave property. However, the effects of contact atom distribution are ignored. In this work, the atomic Green's function (AGF) method and molecular dynamics (MD) simulation are applied to explore those effects. A parameter named as the average distance d[combining macron] is raised here to measure the distribution of contacted atoms at the interface. Based on the AGF method, phonon transmission profiles at different d[combining macron] (distribution) with the same number of contacted atoms have a coincident point, the reverse frequency fr. If the phonon frequency f is smaller (larger) than fr, smaller d[combining macron] has smaller (larger) phonon transmission. The overlap of the vibrational density of states from the MD simulation and the local density of states from the AGF method indicate that the reverse frequency is caused by the match degree of vibration modes across the interface. The existence of reverse frequency leads to the reverse temperature Tr. Increasing the contact area or the interfacial coupling strength can cause the blue shift of fr and the increase of Tr. The MD simulations observe a larger temperature jump at the interface for larger d[combining macron], similar to that from the AGF method at temperatures higher than Tr due to the high-temperature limit property in MD. The results are independent of the choice of cutoff distance in potential and interfacial coupling strength, indicating that the conclusion here is applicable for the general interface.

In this work, we investigate models for bulk, bi- and multilayers containing half-metallic ferromagnets (HMFs), at zero and at finite temperature, in order to elucidate the effects of strong electronic correlations on the spectral properties (density of states). Our focus is on the evolution of the finite-temperature many-body induced tails in the half-metallic gap. To this end, the dynamical mean-field theory (DMFT) is employed. For the bulk, a Bethe lattice model is solved using a matrix product states based impurity solver at zero temperature and a continuous-time quantum Monte Carlo (CT-QMC) solver at finite temperature. We demonstrate numerically, in agreement with the analytical result, that the tails vanish at the Fermi level at zero temperature. In order to study multilayers, taken to be square lattices within the layers, we use the real-space DMFT extension with the CT-QMC impurity solver. For bilayers formed by the HMF with a band or correlated insulator, we find that charge fluctuations between the layers enhance the finite temperature tails. In addition, in the presence of inter-layer hopping, a coherent quasiparticle peak forms in the otherwise correlated insulator. In the multilayer heterostructure setup, we find that by suitably choosing the model parameters, the tails at the HMF/Mott insulator interface can be reduced significantly, and that a high spin polarization is conceivable, even in the presence of long-ranged electrostatic interactions., Comment: to be published in Physical Review Research

We provide a detailed analysis of the electronic properties of graphene-like materials with charge carriers living on a curved substrate, focusing in particular on constant negative-curvature spacetime. An explicit parametrization is also worked out in the remarkable case of Beltrami geometry, with an analytic solution for the pseudoparticles modes living on the curved bidimensional surface. We will then exploit the correspondent massless Dirac description, to determine how it affects the sample local density of states., 20 pages, 4 figures

Wafer-scale growth of the unidirectional graphene monolayer on Ge surfaces has rejuvenated the intense study of the surfaces and interfaces of semiconductors underneath graphene. Recently, it was reported that the Ge atoms in the Ge(110) surface beneath a graphene monolayer underwent a rearrangement and formed an ordered (6 × 2) reconstruction. However, a plausible atomic model related to this (6 × 2) reconstruction is still lacking. Here, by using scanning tunnelling microscopy/spectroscopy (STM/S) and density functional theory (DFT) calculations, we deeply investigated the structural and electronic properties of the Ge(110) (6 × 2) surface encapsulated by a graphene monolayer. The (6 × 2) surface reconstruction was confirmed for the post-annealing-graphene-covered Ge(110) surface via STM, and was found to be quite air-stable, owing to the protection of the graphene monolayer against surface oxidation. Our study disclosed that the topographic features of the topmost graphene monolayer and the Ge(110) surface could be selectively imaged by utilizing suitable scanning biases. According to the STM results and DFT calculations, a rational ball-and-stick model of the (6 × 2) reconstruction was successfully provided, in which an elemental building block comprising two Ge triangles and two isolated Ge atoms adsorbed on the unreconstructed ideal Ge(110) surface. Local density of states of the graphene/Ge surface was explored via scanning tunneling spectroscopy (STS), presenting four well-defined differential conductance (dI/dV) peaks, protruding at energies of 0.2, 0.4, 0.6 and 0.8 eV, respectively. The four peaks predominantly originated from the surface states of the reconstructing adatoms and were well reproduced by our theoretical simulation. This result means that the Ge surface is very robust after being encapsulated by the epitaxial graphene, which could be advantageous for directly fabricating graphene/Ge-hybrid high-speed electronics and optoelectronics based on conventional microelectronics technology.

Metalated phthalocyanines (Pc's) are robust and versatile molecular complexes, whose properties can be tuned by changing their functional groups and central metal atom. The electronic structure of magnesium Pc (MgPc) - structurally and electronically similar to chlorophyll - adsorbed on the Ag(100) surface is investigated by low-temperature scanning tunneling microscopy (STM) and spectroscopy (STS), non-contact atomic force microscopy (ncAFM) and density functional theory (DFT). Single, isolated MgPc's exhibit a flat, four-fold rotationally symmetric morphology, with doubly degenerate, partially populated (due to surface-to-molecule electron transfer) lowest unoccupied molecular orbitals (LUMOs). In contrast, MgPc's with neighbouring molecules in proximity undergo a lift of LUMOs degeneracy, with a near-Fermi local density of states with reduced two-fold rotational symmetry, indicative of a long-range attractive intermolecular interaction. The latter is assigned to a surface-mediated two-step electronic hybridization process. First, LUMOs interact with Ag(100) conduction electrons, forming hybrid molecule-surface orbitals with enhanced spatial extension. Then, these delocalized molecule-surface states further hybridize with those of neighbouring molecules. This work highlights how the electronic structure of molecular adsorbates - including orbital degeneracies and symmetries - can be significantly altered via surface-mediated intermolecular hybridization, over extended distances (beyond 3 nm), having important implications for prospects of molecule-based solid-state technologies., Comment: 28 pages, 4 figures; supplementary 35 pages, 19 figures

Using scanning tunneling microscopy and spectroscopy, we visualized the native defects in antiferromagnetic topological insulator $\mathrm{MnBi_2Te_4}$. Two native defects $\mathrm{Mn_{Bi}}$ and $\mathrm{Bi_{Te}}$ antisites can be well resolved in the topographic images. $\mathrm{Mn_{Bi}}$ tend to suppress the density of states at conduction band edge. Spectroscopy imaging reveals a localized peak-like local density of state at $\sim80$~meV below the Fermi energy. A careful inspection of topographic and spectroscopic images, combined with density functional theory calculation, suggests this results from $\mathrm{Bi_{Mn}}$ antisites at Mn sites. The random distribution of $\mathrm{Mn_{Bi}}$ and $\mathrm{Bi_{Mn}}$ antisites results in spatial fluctuation of local density of states near the Fermi level in $\mathrm{MnBi_2Te_4}$., 6 pages, 4 figures

We investigate the spectral and transport properties of a two-arm tight-binding ladder perturbed by an external magnetic field following an Aubry-Andr\'e-Harper profile. The varying magnetic flux trapped in consecutive ladder-cells simulates an axial twist that enables us, in principle, to probe a wide variety of systems ranging from a ribbon Hofstadter geometry to helical DNA chains. We perform an in-depth numerical analysis, using a direct diagonalization of the lattice Hamiltonian to study the electronic spectra and transport properties of the model. We show that such a geometry creates a self-similar multifractal pattern in the energy landscape. The spectral properties are analyzed using the local density of states and a Green's function formalism is employed to obtain the two-terminal transmission probability. With the standard multifractal analysis and the evaluation of inverse participation ratio we show that, the system hosts both critical and extended phase for a slowly varying aperiodic sequence of flux indicating a possible mobility edge. Finally, we report signatures of topological edge modes that are found to be robust against a correlated perturbation given to the nearest neighbor hopping integrals. Our results can be of importance in experiments involving ladder-like quantum networks, realized with cold atoms in an optical trap setup., Comment: 12 pages, 21 figures