arXiv subjects

R. Stadler

Publications and source records attributed to R. Stadler.

15 recordsLinked to original sources

arXiv2026

Design and Realization of the LST Main Structure for the Cherenkov Telescope Array

The 23 m diameter Large Size Cherenkov Telescope (LST) for CTA, located at 2250 m a.s.l. on the Canary Island of La Palma, is the next-generation Cherenkov telescope following MAGIC, H.E.S.S., and VERITAS. To enable rapid repositioning (180{\deg} in 18 s) for gamma-ray burst observations, the mechanical structure was designed to be ultra- lightweight (110 tons). The space-frame structure consists of slender struts made of carbon fibre, aluminium (dish and camera mast), and steel. The telescope is designed to withstand extreme environmental conditions at the ORM observatory on La Palma, including wind speeds up to 200 km/h, uplift forces, and ice loads of up to 30 tons. We present the structural design developed to meet these functional and environmental requirements. MPP Munich is responsible for the telescope's mechanical structure together with partner institutes in France (LAPP) and Spain (IFAE). The prototype, LST-1, has been operational since 2019, and three additional LSTs are curre1ntly under construction.

astro-ph.IM↗

arXiv2023

Stability of destructive interference antiresonances in electron transport through graphene nanostructures

We investigate the stability of destructive quantum interference (DQI) in electron transport through graphene nanostructures connected to source and drain electrodes. The fingerprint of DQI is the presence of an antiresonance in the transmission function, and its origin is deeply connected to the topology of the atomic structure, which we discuss in terms of symmetry arguments supported by numerical simulations. A systematic analysis of the influence of system size on the transmission function reveals that the DQI antiresonance persists for large systems in the ballistic regime and establishes the quantum confinement gap as the intrinsic resolution limit to detect QI effects. Furthermore, we consider the influence of disorder, electron-electron and electron-phonon interactions, and provide quantitative criteria for the robustness of DQI in their presence. We find that the conductance is quite sensitive to perturbations, and its value alone may not be sufficient to characterize the QI properties of a junction. Instead, the characteristic behavior of the transmission function is more resilient, and we suggest it retains information on the presence of an antiresonance even if DQI is partially concealed or suppressed. At the same time, DQI results in a non-linear transport regime in the current-bias characteristics that can be possibly detected in transport experiments.

cond-mat.mes-hall↗

arXiv2022

Strongly correlated physics in organic open-shell quantum systems

Strongly correlated physics arises from electron-electron scattering within partially filled orbitals. Organic molecules in open-shell configurations are therefore good candidates to exhibit many-body effects. We focus on electron transport in a two-terminal single-molecule junction setup, in which the molecular bridge consists of an organic radical with a molecular orbital hosting a single unpaired electron (SOMO). We perform beyond state-of-the-art numerical simulations combining an ab-initio description of the chemical environment, with quantum field-theoretical techniques that account for many-body effects. The key observation is that the SOMO resonance is prone to splitting and we identify a giant electronic scattering rate as the driving many-body mechanism, akin to that of the Mott metal-to-insulator transition. By comparing linear and cyclic radicals, we show that the spatial distribution of the SOMO and its projection on the molecular backbone have dramatic consequences for the transport properties of the junction. We argue that the phenomenon and the underlying microscopic mechanism apply to a broad family of open-shell molecular systems, and can explain puzzling experimental observations such as suppressed conductance in radical junctions.

cond-mat.str-el↗

arXiv2022

Electrode effects on the observability of destructive quantum interference in single-molecule junctions

Destructive quantum interference (QI) has been a source of interest as a new paradigm for molecular electronics as the electronic conductance is widely dependent on the occurrence or absence of destructive QI effects. In order to interpret experimentally observed transmission features, it is necessary to understand the effects of all components of the junction on electron transport. We perform non-equilibrium Green's function calculations within the framework of density functional theory to assess the structure-function relationship of transport through pyrene molecular junctions with distinct QI properties. The chemical nature of the anchor groups and the electrodes controls the Fermi level alignment, which determines the observability of destructive QI. A thorough analysis allows to disentangle the transmission features arising from the molecule and the electrodes. Interestingly, graphene electrodes introduce features in the low-bias regime, which can either mask or be misinterpreted as QI effects, while instead originating from the topological properties of the edges. Thus, this first principles analysis provides clear indications to guide the interpretation of experimental studies, which cannot be obtained from simple Hückel model calculations.

cond-mat.mes-hall↗

arXiv2022

Enhancing the sensitivity and selectivity of pyrene-based sensors for detection of small gaseous molecules via destructive quantum interference

Graphene-based sensors are exceptionally sensitive with high carrier mobility and low intrinsic noise, and have been intensively investigated in the past decade. The detection of individual gas molecules has been reported, albeit the underlying sensing mechanism is not yet well understood. We focus on the adsorption of NO$_2$, H$_2$O, and NH$_3$ on a molecular junction with a pyrene core, which can be considered as a minimal graphene-like unit. We systematically investigate the chemiresistive response within the framework of density functional theory and non-equilibrium Green's functions. We highlight the fundamental role of quantum interference (QI) in the sensing process, and we propose it as a paradigmatic mechanism for sensing. Owing to the open-shell character of NO$_2$, its interaction with pyrene gives rise to a Fano resonance thereby triggering the strongest chemiresistive response, while the weaker interactions with H$_2$O and NH$_3$ result in lower sensitivity. We demonstrate that by exploiting destructive QI arising in the meta-substituted pyrene, it is possible to calibrate the sensor to enhance both its sensitivity and chemical selectivity by almost two orders of magnitude so that individual molecules can be detected and distinguished. These results provide a fundamental strategy to design high-performance chemical sensors with graphene functional blocks.

cond-mat.mes-hall↗

arXiv2020

Smart local orbitals for efficient calculations within density functional theory and beyond

Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also poses a fundamental problem for the interpretation of the results. We present a way to obtain a reduced basis set of atomic orbitals through the subdiagonalization of each atomic block of the Hamiltonian. The resulting local orbitals (LOs) inherit the information of the local crystal field. In the LO basis, it becomes apparent that the Hamiltonian is nearly block-diagonal, and we demonstrate that it is possible to keep only a subset of relevant LOs which provide an accurate description of the physics around the Fermi level. This reduces to some extent the redundancy of the original basis set, and at the same time it allows one to perform post-processing of DFT calculations, ranging from the interpretation of electron transport to extracting effective tight-binding Hamiltonians, very efficiently and without sacrificing the accuracy of the results.

cond-mat.mtrl-sci↗

arXiv2015

The Optical System for the Large Size Telescope of the Cherenkov Telescope Array

The Large Size Telescope (LST) of the Cherenkov Telescope Array (CTA) is designed to achieve a threshold energy of 20 GeV. The LST optics is composed of one parabolic primary mirror 23 m in diameter and 28 m focal length. The reflector dish is segmented in 198 hexagonal, 1.51 m flat to flat mirrors. The total effective reflective area, taking into account the shadow of the mechanical structure, is about 368 m$^2$. The mirrors have a sandwich structure consisting of a glass sheet of 2.7 mm thickness, aluminum honeycomb of 60 mm thickness, and another glass sheet on the rear, and have a total weight about 47 kg. The mirror surface is produced using a sputtering deposition technique to apply a 5-layer coating, and the mirrors reach a reflectivity of $\sim$94% at peak. The mirror facets are actively aligned during operations by an active mirror control system, using actuators, CMOS cameras and a reference laser. Each mirror facet carries a CMOS camera, which measures the position of the light spot of the optical axis reference laser on the target of the telescope camera. The two actuators and the universal joint of each mirror facet are respectively fixed to three neighboring joints of the dish space frame, via specially designed interface plate.

astro-ph.IM↗

arXiv2009

A multideterminant assessment of mean field methods for the description of electron transfer in the weak coupling regime

Multideterminant calculations have been performed on model systems to emphasize the role of many-body effects in the general description of charge quantization experiments. We show numerically and derive analytically that a closed-shell ansatz, the usual ingredient of mean-field methods, does not properly describe the step-like electron transfer characteristic in weakly coupled systems. With the multideterminant results as a benchmark, we have evaluated the performance of common ab initio mean field techniques, such as Hartree Fock (HF) and Density Functional Theory (DFT) with local and hybrid exchange correlation functionals, with a special focus on spin-polarization effects. For HF and hybrid DFT, a qualitatively correct open-shell solution with distinct steps in the electron transfer behaviour can be obtained with a spin-unrestricted (i.e., spin-polarized) ansatz though this solution differs quantitatively from the multideterminant reference. We also discuss the relationship between the electronic eigenvalue gap and the onset of charge transfer for both HF and DFT and relate our findings to recently proposed practical schemes for calculating the addition energies in the Coulomb blockade regime for single molecule junctions from closed-shell DFT within the local density approximation.

cond-mat.mes-hall↗

arXiv2008

Screening effects in a density functional theory based description of molecular junctions in the Coulomb blockade regime

We recently introduced a method based on density functional theory (DFT) and non-equilibrium Green's function techniques (NEGF) for calculating the addition energies of single molecule nano-junctions in the Coulomb blockade (CB) regime. Here we apply this approach to benzene molecules lying parallel and at various distances from two aluminum fcc (111) surfaces, and discuss the distance dependence in our calculations in terms of electrostatic screening effects. The addition energies near the surface are reduced by about a factor of two, which is comparable to previously reported calculations employing a computationally far more demanding quasi-particle description.

cond-mat.mes-hall↗

arXiv2008

Towards a theoretical description of molecular junctions in the Coulomb blockade regime based on density functional theory

Non-equilibrium Greens function techniques (NEGF) combined with Density Functional Theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nano-junctions in the coherent tunneling regime. However, the applicability of these methods for transport in the Coulomb blockade (CB) regime is still under debate. We present here NEGF-DFT calculations performed on simple model systems in the presence of an effective gate potential. The results show that: i) the CB addition energies can be predicted with such an approach with reasonable accuracy; ii) neither the magnitude of the Kohn-Sham gap nor the lack of a derivative discontinuity in the exchange-correlation functional represent a problem for this purpose.

cond-mat.mtrl-sci↗

arXiv2006

Evidence for a single hydrogen molecule connected by an atomic chain

Stable, single-molecule conducting-bridge configurations are typically identified from peak structures in a conductance histogram. In previous work on Pt with H$_2$ at cryogenic temperatures it has been shown that a peak near 1 $G{_0}$ identifies a single molecule Pt-H$_{2}$-Pt bridge. The histogram shows an additional structure with lower conductance that has not been identified. Here, we show that it is likely due to a hydrogen decorated Pt chain in contact with the H$_2$ molecular bridge.

cond-mat.mes-hall↗

arXiv2006

An ab initio study of a field-induced position change of a C60 molecule adsorbed on a gold tip

Recent I/V curve measurements suggest that C60 molecules deposited in gold nanojunctions change their adsorption configuration when a finite voltage in a 2-terminal setting is applied. This is of interest for molecular electronics because a robust molecular transistor could be based on such junctions if the mechanism of the process is understood. We present density functional theory based plane wave calculations, where we studied the energetics of the molecule's adsorption under the influence of an external field. Particular emphasis was placed on investigating a possible lightning rod effect which might explain the switching between configurations found in the experiments. We also analyze our results for the adsorption energetics in terms of an electrostatic expression for the total energy, where the dependence of the polarizability of thejunction on the position of the C60 molecule was identified as a crucialproperty for the field induced change of adsorption site.

cond-mat.mtrl-sci↗

arXiv2006

Fermi level alignment in molecular nanojunctions and its relation to charge transfer

The alignment of the Fermi level of a metal electrode within the gap of the hi ghest occupied (HOMO) and lowest unoccupied orbital (LUMO) of a molecule is a key quantity in molecular electronics, which can vary the electron transparency of a single molecule junction by orders of magnitude. We present a quantitative analysis of the relation between this level alignment (which can be estimated from charging free molecules) and charge transfer for bipyridine and biphenyl dithiolate (BPDT) molecules attached to gold leads based on density functional theory calculations. For both systems the charge distribution is defined by a balance between Pauli repulsion with subsequent electrostatic screening and the filling of the LUMO, where bipyridine loses electrons to the leads and BPDT gains electrons. As a direct consequence the Fermi level of the metal is found close to the LUMO for bipyridine and close to the HOMO for BPDT.

cond-mat.mtrl-sci↗

arXiv2005

Forces and conductances in a single-molecule bipyridine junction

Inspired by recent measurements of forces and conductances of bipyridine nano-junctions, we have performed density functional theory calculations of structure and electron transport in a bipyridine molecule attached between gold electrodes for seven different contact geometries. The calculations show that both the bonding force and the conductance are sensitive to the surface structure, and that both properties are in good agreement with experiment for contact geometries characterized by intermediate coordination of the metal atoms corresponding to a stepped surface. The conductance is mediated by the lowest unoccupied molecular orbital, which can be illustrated by a quantitative comparison with a one-level model. Implications for the interpretation of the experimentally determined force and conductance distributions are discussed.

cond-mat.mtrl-sci↗

arXiv2002

Comment on ''Matter-Wave Interferometer for Large Molecules'' (quant-ph/0202158)

Diffraction experiments have moved to ever heavier objects in recent years, now standing at the level of large molecules. Experiments in materials science on the other hand have come down to ever smaller sizes largely due to the success of the scanning tunneling microscope (STM), which allows studying single molecules on surfaces. Since both fields coming from opposite side of the size spectrum are now meeting, there is a need of consistent theories. The simulations presented in the article, which we are referring to, are not consistent with molecular dynamics simulations which are routinely used to interpret STM results. Our comment points this out in detail.

quant-ph↗