Related papers: Selective Fermi-Level Pinning: A Design Strategy f…
A simple double-decker molecule with magnetic anisotropy, nickelocene, is attached to the metallic tip of a low-temperature scanning tunneling microscope. In the presence of a Cu(100) surface, the conductance around the Fermi energy is…
The minority-spin Fe/MgO interface states are at the Fermi level in density functional theory (DFT), but experimental evidence and GW calculations place them slightly higher in energy. This small shift can strongly influence tunneling…
The electronic and transport properties of atomic-size contacts are analyzed theoretically using a self-consistent tight-binding model. Our results show that, for s-like metals, a sufficiently narrow contact exhibits well defined resonant…
Devices for nano- and molecular size electronics are currently a focus of research aimed at an efficient current rectification and switching. A few generic molecular scale devices are reviewed here on the basis of first-principles and model…
Achieving long-range ferrimagnetic order in purely organic systems remains a major challenge in molecular magnetism. Here we report the synthesis and characterization of heterospin-coupling motifs, formed by covalently linking spin-1/2 and…
Computing atomic-scale properties of chemically disordered materials requires an efficient exploration of their vast configuration space. Traditional approaches such as Monte Carlo or Special Quasirandom Structures either entail sampling an…
We demonstrate that level crossings at the Fermi energy serve as robust indicators for higher-order topology in two-dimensional superconductors of symmetry class D. These crossings occur when the boundary condition in one direction is…
Robust and generalizable segmentation of brain tumors on multi-parametric magnetic resonance imaging (MRI) remains difficult because tumor types differ widely. The BraTS 2025 Lighthouse Challenge benchmarks segmentation methods on diverse…
Chirality manifests across multiple scales, yielding unique phenomena that break mirror symmetry. In chiral materials, unexpectedly large spin-filtering or photogalvanic effects have been observed even in materials composed of light…
In low-temperature high-density plasmas quantum effects of the electrons are becoming increasingly important. This requires the development of new theoretical and computational tools. Quantum Monte Carlo methods are among the most…
Reversible jump Markov chain Monte Carlo (RJMCMC) proposals that achieve reasonable acceptance rates and mixing are notoriously difficult to design in most applications. Inspired by recent advances in deep neural network-based normalizing…
Transistor topology optimization is a critical step in standard cell design, directly dictating diffusion sharing efficiency and downstream routability. However, identifying optimal topologies remains a persistent bottleneck, as…
We investigated a mechanism of rectification in di-block oligomer diode molecules that have recently been synthesized and showed a pronounced asymmetry in the measured I-V spectrum. The observed rectification effect is due to the resonant…
In this contribution we demonstrate structural control over a transport resonance in HS(CH$_{2}$)$_{n}$[1,4 - C$_{6}$H$_{4}$](CH$_{2}$)$_{n}$SH (n = 1, 3, 4, 6) metal - molecule - metal junctions, fabricated and tested using the scanning…
Scalable quantum information processing with integrated photonics requires quantum logic operations with high fidelity and robustness. Directional couplers, the fundamental elements enabling quantum interference and logic operations, are…
An attempt is made to bypass spectral analysis and fit internal coordinates of radicals directly to experimental liquid- and solid-state electron spin resonance (ESR) spectra. We take advantage of the recently introduced large-scale spin…
Single-molecule junctions - nanoscale systems where a molecule is connected to metallic electrodes - offer a unique platform for studying charge, spin and energy transport in non-equilibrium many-body quantum systems, with few parallels in…
To explore the origin of the Fermi level pinning in germanium we investigate the Ge(001) and Ge(001):H surfaces. The absence of relevant surface states in the case of Ge(001):H should unpin the surface Fermi level. This is not observed. For…
Novel understanding of the recent nanomagnet tailoring experiments and the possibility to further unveil the mechanisms by which the magnetic interactions arise in an atom by atom fashion covers importance as the demand for spin qubit and…
The de-excitation of compound nuclei has been successfully described for several decades by means of statistical models. However, accurate predictions require some fine-tuning of the model parameters. This task can be simplified by studying…