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Recent advances in nanoscale fabrication enable atomic-scale manipulation of two-dimensional (2D) materials by introducing engineered pores and perforations. This provides new opportunities to tailor functional properties of 2D materials…
Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…
Recent experimental and theoretical ideas are laying the ground for a new era in the knowledge of the parton structure of nuclei. We report on two promising directions beyond inclusive deep inelastic scattering experiments, aimed at, among…
The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
The advent in this century of nano and microelectronics requires, by part of physicists and engineers, the need of an explanation of electrical phenomena such as the interaction of a body with external electric fields at its atomic…
We provide an introduction to the experimental physics of quantum gases. At the low densities of ultracold quantum gases, confinement can be understood from single-particle physics, and interactions can be understood from two-body physics.…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
Topological flat bands in two-dimensional (2D) moir\'e materials have emerged as promising platforms for exploring the interplay between topology and correlation effects. However, realistic calculations of moir\'e band topology using…
Silicon (Si) is one of the most extensively studied materials owing to its significance to semiconductor science and technology. While efforts to find a new three-dimensional (3D) Si crystal with unusual properties have made some progress,…
When two or more subsystems of a quantum system interact with each other they can become entangled. In this case the individual subsystems can no longer be described as pure quantum states. For systems with only 2 subsystems this…
Two-dimensional (2D) materials present an exciting opportunity for devices and systems beyond the von Neumann computing architecture paradigm due to their diversity of electronic structure, physical properties, and atomically-thin, van der…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
A pentagon in the plane with fixed side-lengths has a two-dimensional shape space. Considering the pentagon as a mechanical system with point masses at the corners we answer the question of how much the pentagon can rotate with zero angular…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
In this review, We discussed the theoretical foundation and experimental discovery of different topological electronic states of material in condensed matter. At first, we briefly reviewed the conventional electronic states, which have been…
We investigate quantum transport in aligned carbon nanotube (CNT) fibers fabricated via solution spinning, focusing on the roles of structural dimensionality and quantum interference effects. The fibers exhibit metallic behavior at high…
Ferromagnetism (FM) is the cornerstone of permanent magnets, data storage and other technologies that directly impact our everyday life by their implementation in standard applications and devices. When downscaling bulk materials into their…
Two-dimensional (2D) antimony, so-called antimonene, can form antimonene oxide when exposed to air. We present different types of single- and few-layer antimony oxide structures, based on density functional theory (DFT) calculations.…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…