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Augmented Reality (AR) and Virtual Reality (VR), require miniaturized displays with ultrahigh pixel densities. Here, we demonstrate an individually addressable subwavelength OLED pixel based on a nanoscale electrode capable of supporting plasmonic modes. Our approach is based on the notion that when scaling down pixel size, the 2D planar geometry of conventional organic light-emitting diodes (OLEDs) evolves into a significantly more complex 3D geometry governed by sharp nanoelectrode contours. These cause (i) spatially imbalanced charge carrier transport and recombination, resulting in a low quantum efficiency, and (ii) filament growth, leading to rapid device failure. Here, we circumvent such effects by selectively covering sharp electrode contours with an insulating layer, while utilizing a nano-aperture in flat areas of the electrode. We thereby ensure controlled charge carrier injection and recombination at the nanoscale and suppress filament growth. As a proof of principle, we first demonstrate stable and efficient hole injection from Au nanoelectrodes in hole-only devices with above 90 % pixel yield and longtime operation stability and then a complete vertical OLED pixel with an individually addressable nanoelectrode (300 x 300 nm$^{2}$), highlighting the potential to further leverage plasmonic nanoantenna effects to enhance the performance and functionality of nano-OLEDs.

When using Head-Mounted Displays (HMDs), users may not always notice or report visual discomfort by blurred vision through unadjusted lenses, motion sickness, and increased eye strain. Current measures for visual discomfort rely on users' self-reports those susceptible to subjective differences and lack of real-time insights. In this work, we investigate if Electroencephalography (EEG) can objectively measure visual discomfort by sensing Event-Related Potentials (ERPs). In a user study (N=20), we compare four different levels of Gaussian blur in a user study while measuring ERPs at occipito-parietal EEG electrodes. The findings reveal that specific ERP components (i.e., P1, N2, and P3) discriminated discomfort-related visual stimuli and indexed increased load on visual processing and fatigue. We conclude that time-locked brain activity can be used to evaluate visual discomfort and propose EEG-based automatic discomfort detection and prevention tools., Comment: To appear at IEEE ISMAR 2024

Coronary angioplasty with stent implantation is the most frequently used interventional treatment for coronary artery disease. However, reocclusion within the stent, referred to as in-stent restenosis, occurs in up to 10% of lesions. It is widely accepted that mechanical loads on the vessel wall strongly affect adaptive and maladaptive mechanisms. Yet, the role of procedural and lesion-specific influence on restenosis risk remains understudied. Computational modeling of the stenting procedure can provide new mechanistic insights, such as local stresses, that play a significant role in tissue growth and remodeling. Previous simulation studies often featured simplified artery and stent geometries and cannot be applied to real-world examples. Realistic simulations were computationally expensive since they featured fully resolved stenting device models. The aim of this work is to develop and present a mixed-dimensional formulation to simulate the patient-specific stenting procedure with a reduced-dimensional beam model for the stent and 3D models for the artery. In addition to presenting the numerical approach, we apply it to realistic cases to study the intervention's mechanical effect on the artery and correlate the findings with potential high-risk locations for in-stent restenosis. We found that high artery wall stresses develop during the coronary intervention in severely stenosed areas and at the stent boundaries. Herewith, we lay the groundwork for further studies towards preventing in-stent restenosis after coronary angioplasty.

Excitations of individual and coupled spins on superconductors provide a platform to study quantum spin impurity models as well as a pathway toward realizing topological quantum computing. Here, we characterize, using ultra-low temperature scanning tunneling microscopy/spectroscopy, the Yu-Shiba-Rusinov (YSR) states of individual manganese phthalocyanine molecules with high spin character on the surface of an ultra-thin lead film in variable transverse magnetic field. We observe two types of YSR excitations, depending on the adsorption geometry of the molecule. Using a zero-bandwidth model, we detail the role of the magnetic anisotropy, spin-spin exchange, and Kondo exchange. We illustrate that one molecular type can be treated as an individual spin akin to an isolated spin on the metal center, whereas the other molecular type invokes a coupled spin system represented by a spin on the center and the ligand. Using the field-dependent evolution of the YSR excitations and comparisons to modeling, we describe the quantum phase of each of the molecules. These results provide an insight into the quantum nature of YSR excitations in magnetic field, and a platform to study spin impurity models on superconductors in magnetic field.

OpenMC is an open source Monte Carlo neutral particle transport application that has recently been ported to GPU using the OpenMP target offloading model. We examine the performance of OpenMC at scale on the Frontier, Polaris, and Aurora supercomputers, demonstrating that performance portability has been achieved by OpenMC across all three major GPU vendors (AMD, NVIDIA, and Intel). OpenMC's GPU performance is compared to both the traditional CPU-based version of OpenMC as well as several other state-of-the-art CPU-based Monte Carlo particle transport applications. We also provide historical context by analyzing OpenMC's performance on several legacy GPU and CPU architectures. This work includes some of the first published results for a scientific simulation application at scale on a supercomputer featuring Intel's Max series "Ponte Vecchio" GPUs. It is also one of the first demonstrations of a large scientific production application using the OpenMP target offloading model to achieve high performance on all three major GPU platforms.

This paper presents a scalable physics-based block preconditioner for mixed-dimensional models in beam-solid interaction and their application in engineering. In particular, it studies the linear systems arising from a regularized mortar-type approach for embedding geometrically exact beams into solid continua. Due to the lack of block diagonal dominance of the arising 2 x 2 block system, an approximate block factorization preconditioner is used. It exploits the sparsity structure of the beam sub-block to construct a sparse approximate inverse, which is then not only used to explicitly form an approximation of the Schur complement, but also acts as a smoother within the prediction step of the arising SIMPLE-type preconditioner. The correction step utilizes an algebraic multigrid method. Although, for now, the beam sub-block is tackled by a one-level method only, the multi-level nature of the computationally demanding correction step delivers a scalable preconditioner in practice. In numerical test cases, the influence of different algorithmic parameters on the quality of the sparse approximate inverse is studied and the weak scaling behavior of the proposed preconditioner on up to 1000 MPI ranks is demonstrated, before the proposed preconditioner is finally applied for the analysis of steel-reinforced concrete structures in civil engineering.

Luminescence of open-shell 3d metal complexes is often quenched due to ultrafast intersystem crossing (ISC) and cooling into a dark metal-centered excited state. We demonstrate successful activation of fluorescence from individual nickel phthalocyanine (NiPc) molecules in the junction of a scanning tunneling microscope (STM) by resonant energy transfer from other metal phthalocyanines at low temperature. By combining STM, scanning tunneling spectroscopy, STM- induced luminescence, and photoluminescence experiments as well as time-dependent density functional theory, we provide evidence that there is an activation barrier for the ISC, which in most experimental conditions is overcome. We show that this is also the case in an electroluminescent tunnel junction where individual NiPc molecules adsorbed on an ultrathin NaCl decoupling film on a Ag(111) substrate are probed. However, when placing an MPc (M = Zn, Pd, Pt) molecule close to NiPc by means of STM atomic manipulation, resonant energy transfer can excite NiPc without overcoming the ISC activation barrier, leading to Q-band fluorescence. This work demonstrates that the thermally activated population of dark metal-centered states can be avoided by a designed local environment at low temperatures paired with a directed molecular excitation into vibrationally cold electronic states. Thus, we can envisage the use of luminophores based on more abundant transition metal complexes that do not rely on Pt or Ir., Comment: Accepted manuscript

The present article proposes a novel computational method for coupling 1D fibers with the 2D surface of a 3D solid. The fibers are modeled as 1D Cosserat continua (beams) with six local degrees of freedom, three positional and three rotational ones. A kinematically consistent 1D-2D coupling scheme for this problem type is proposed considering the positional and rotational degrees of freedom along the beams. The positional degrees of freedom are coupled by enforcing a constant normal distance between a point on the beam centerline and a corresponding point on the solid surface. This strategy requires a consistent description of the solid surface normal vector field to guarantee fundamental mechanical properties such as conservation of angular momentum. Coupling of the rotational degrees of freedom of the beams and a suitable rotation tensor representative for the local orientation within a Boltzmann continuum has been considered in a previous contribution. In the present work, this coupling approach will be extended by constructing rotation tensors that are representative for local surface orientations. Several numerical examples demonstrate the consistency, robustness and accuracy of the proposed method. To showcase its applicability to multi-physics systems of practical relevance, the fluid-structure interaction example of a vascular stent is presented.

BCS theory has been widely successful at describing elemental bulk superconductors. Yet, as the length scales of such superconductors approach the atomic limit, dimensionality as well as the environment of the superconductor can lead to drastically different and unpredictable superconducting behavior. Here, we report a threefold enhancement of the superconducting critical temperature and gap size in ultrathin epitaxial Al films on Si(111), when approaching the 2D limit, based on high-resolution scanning tunneling microscopy/spectroscopy (STM/STS) measurements. In magnetic field, the Al films show type II behavior and the Meservey-Tedrow-Fulde (MTF) effect for in-plane magnetic fields. Using spatially resolved spectroscopy, we characterize the vortex structure in the MTF regime and find strong deviations from the typical Abrikosov vortex. We corroborate these findings with calculations that unveil the role of odd-frequency pairing and a paramagnetic Meissner effect. These results illustrate two striking influences of reduced dimensionality on a BCS superconductor and present a new platform to study BCS superconductivity in large magnetic fields.

Epitaxial semiconductor-superconductor heterostructures are promising as a platform for gate-tunable superconducting electronics. Thus far, the superconducting properties in such hybrid systems have been predicted based on simplified hybridization models which neglect the electronic structure that can arise at the interface. Here, we demonstrate that the hybrid electronic structure derived at the interface between semiconducting black phosphorus and atomically thin films of lead can drastically modify the superconducting properties of the thin metallic film. Using ultra-low temperature scanning tunneling microscopy and spectroscopy, we ascertain the moir\'e structure driven by the interface, and observe a strongly anisotropic renormalization of the superconducting gap and vortex structure of the lead film. Based on density functional theory, we attribute the renormalization of the superconductivity to weak hybridization at the interface where the anisotropic characteristics of the semiconductor band structure is imprinted on the Fermi surface of the superconductor. Based on a hybrid two-band model, we link this hybridization-driven renormalization to a weighting of the superconducting order parameter that quantitatively reproduces the measured spectra. These results illustrate the effect of interfacial hybridization at superconductor-semiconductor heterostructures, and pathways for engineering quantum technologies based on gate-tunable superconducting electronics.

Contact and related phenomena, such as friction, wear or elastohydrodynamic lubrication, remain as one of the most challenging problem classes in nonlinear solid and structural mechanics. In the context of their computational treatment with finite element methods (FEM) or isogeometric analysis (IGA), the inherent non-smoothness of contact conditions, the design of robust discretization approaches as well as the implementation of efficient solution schemes seem to provide a never ending source of hard nuts to crack. This is particularly true for the case of beam-to-solid interaction with its mixed-dimensional 1D-3D contact models. Therefore, this contribution gives an overview of current steps being taken, starting from state-of-the-art beam-to-beam (1D) and solid-to-solid (3D) contact algorithms, towards a truly general 1D-3D beam-to-solid contact formulation., Comment: 10 pages, 4 figures

This article proposes a mortar type finite element formulation for consistently embedding curved, slender beams, i.e. 1D Cosserat continua, into 3D solid volumes. A consistent 1D-3D coupling scheme for this problem type is proposed, which enforces both positional and rotational constraints. Since Boltzmann continua exhibit no inherent rotational degrees of freedom, suitable definitions of orthonormal triads are investigated that are representative for the orientation of material directions in the 3D solid. The rotation tensor defined by the polar decomposition of the deformation gradient is demonstrated to represent these material directions in a L2-optimal manner. Subsequently, objective rotational coupling constraints between beam and solid are formulated and enforced in a variationally consistent framework. Eventually, finite element discretization of all primary fields results in an embedded mortar formulation for rotational and translational constraint enforcement. Based on carefully chosen numerical test cases, the proposed scheme is demonstrated to exhibit a consistent spatial convergence behavior and to offer the up-scaling potential for studying real-life engineering applications such as fiber-reinforced composite materials., Comment: 32 pages, 28 figures

This work addresses research questions arising from the application of geometrically exact beam theory in the context of fluid-structure interaction (FSI). Geometrically exact beam theory has proven to be a computationally efficient way to model the behavior of slender structures while leading to rather well-posed problem descriptions. In particular, we propose a mixed-dimensional embedded finite element approach for the coupling of one-dimensional geometrically exact beam equations to a three-dimensional background fluid mesh, referred to as fluid-beam interaction (FBI) in analogy to the well-established notion of FSI. Here, the fluid is described by the incompressible isothermal Navier-Stokes equations for Newtonian fluids. In particular, we present algorithmic aspects regarding the solution of the resulting one-way coupling schemes and, through selected numerical examples, analyze their spatial convergence behavior as well as their suitability not only as stand-alone methods but also for an extension to a full two-way coupling scheme.

The pathway toward the tailored synthesis of materials starts with precise characterization of the conformational properties and dynamics of individual molecules. Electron spin resonance based scanning tunneling microscopy can potentially address molecular structure with unprecedented resolution. Here, we determine the fine structure and geometry of an individual TiH molecule, utilizing a combination of a newly developed mK ESR-STM in a vector magnetic field and ab initio approaches. We demonstrate a strikingly large anisotropy of the g-tensor unusual for a spin doublet ground state, resulting from a non-trivial orbital angular momentum stemming from the molecular ground state. We quantify the relationship between the resultant fine structure, hindered rotational modes, and orbital excitations. Our model system provides new avenues to determine the structure and dynamics of individual molecules.

In the last decade, detecting spin dynamics at the atomic scale has been enabled by combining techniques like electron spin resonance (ESR) or pump-probe spectroscopy with scanning tunneling microscopy (STM). Here, we demonstrate an ultra-high vacuum (UHV) STM operational at milliKelvin (mK) and in a vector magnetic field capable of both ESR and pump-probe spectroscopy. By implementing GHz compatible cabling, we achieve appreciable RF amplitudes at the junction while maintaining mK base temperature. We demonstrate the successful operation of our setup by utilizing two experimental ESR modes (frequency sweep and magnetic field sweep) on an individual TiH molecule on MgO/Ag(100) and extract the effective g-factor. We trace the ESR transitions down to MHz into an unprecedented low frequency band enabled by the mK base temperature. We also implement an all-electrical pump-probe scheme based on waveform sequencing suited for studying dynamics down to the nanoseconds range. We benchmark our system by detecting the spin relaxation time T1 of individual Fe atoms on MgO/Ag(100) and note a field strength and orientation dependent relaxation time.

Chains of magnetic atoms with either strong spin-orbit coupling or spiral magnetic order which are proximity-coupled to superconducting substrates can host topologically non-trivial Majorana bound states. The experimental signature of these states consists of spectral weight at the Fermi energy and spatially localized near the ends of the chain. However, topologically trivial Yu-Shiba-Rusinov in-gap states localized near the ends of the chain can lead to similar spectra. Here, we explore a protocol to disentangle these contributions by artificially augmenting a candidate Majorana spin chain with orbitally-compatible nonmagnetic atoms. Combining scanning tunneling spectroscopy with ab-initio and tight-binding calculations, we realize a sharp spatial transition between the proximity-coupled spiral magnetic order and the non-magnetic superconducting wire termination, with persistent zero-energy spectral weight localized at either end of the magnetic spiral. Our findings open a new path towards the control of the spatial position of in-gap end states, trivial or Majorana, via different chain terminations, and the realization of designer Majorana chain networks for demonstrating topological quantum computation., Comment: 11 pages, 4 figures

We present new results on up to $6^{th}$ order cumulants of net baryon-number fluctuations at small values of the baryon chemical potential, $\mu_B$, obtained in lattice QCD calculations with physical values of light and strange quark masses. Representation of the Taylor expansions of higher order cumulants in terms of the ratio of the two lowest order cumulants, $M_B/\sigma_B^2=\chi_1^B(T,\mu_B)/\chi_2^B(T,\mu_B)$, allows for a parameter free comparison with data on net proton-number cumulants obtained by the STAR Collaboration in the Beam Energy Scan at RHIC. We show that recent high statistics data on skewness and kurtosis ratios of net proton-number distributions, obtained at beam energy $\sqrt{s_{_{NN}}}=54.4$ GeV, agree well with lattice QCD results on cumulants of net baryon-number fluctuations close to the pseudo-critical temperature, $T_{pc}(\mu_B)$, for the chiral transition in QCD. We also present first results from a next-to-leading order expansion of $5^{th}$ and $6^{th}$ order cumulants on the line of pseudo-critical temperatures., Comment: 13 pages, 11 figures, minor corrections and updates of references

In this work we present a novel computational method for embedding arbitrary curved one-dimensional (1D) fibers into three-dimensional (3D) solid volumes, as e.g. in fiber-reinforced materials. The fibers are explicitly modeled with highly efficient 1D geometrically exact beam finite elements, based on various types of geometrically nonlinear beam theories. The surrounding solid volume is modeled with 3D continuum (solid) elements. An embedded mortar-type approach is employed to enforce the kinematic coupling constraints between the beam elements and solid elements on non-matching meshes. This allows for very flexible mesh generation and simple material modeling procedures in the solid, since it can be discretized without having to capture for the reinforcements, while still being able to account for complex nonlinear effects due to the embedded fibers. Several numerical examples demonstrate the consistency, robustness and accuracy of the proposed method, as well as its applicability to rather complex fiber-reinforced structures of practical relevance.