Related papers: Local electronic properties in nanoscale systems
The concept of local symmetry dynamics has recently been used to demonstrate the evolution of discrete symmetries in one-dimensional chains leading to emergent periodicity. Here we go one step further and show that the unboundedness of this…
The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…
Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with…
We apply the time-dependent local-spin-density approximation as general theory to describe ground states and spin-density oscillations in the linear response regime of two-dimensional nanostructures of arbitrary shape. For this purpose, a…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
Scanning transmission electron microscopy (STEM) has advanced rapidly in the last decade thanks to the ability to correct the major aberrations of the probe forming lens. Now atomic-sized beams are routine, even at accelerating voltages as…
The intersection between dislocations and a Ag(111) surface has been studied using an interplay of scanning tunneling microscopy (STM) and molecular dynamics (MD). Whereas the STM provides atomically resolved information about the surface…
Understanding the electronic and phononic transport properties of junctions consisting of a scattering region such as a nanoscale matters or molecules connected to two or more electrodes is the central basis for future nano and molecular…
For tracing the spatiotemporal evolution of electronic systems, we suggest and analyze theoretically a setup that exploits the excellent spatial resolution based on scanning tunneling microscopy techniques combined with the temporal…
We investigate electron transport through a mono-atomic wire which is tunnel coupled to two electrodes and also to the underlying substrate. The setup is modeled by a tight-binding Hamiltonian and can be realized with a scanning tunnel…
Nanoscale structuring holds promise to improve thermoelectric properties of materials for energy conversion and photodetection. We report a study of the spatial distribution of the photothermoelectric voltage in thin-film nanowire devices…
Total energy electronic structure calculations, based on density functional theory or on the more empirical tight binding approach, are generally believed to scale as the cube of the number of electrons. By using the localisaton property of…
We explore the collective electromagnetic response in atomic clusters of various sizes and geometries. Our aim is to understand, and hence to control, their dielectric response, based on a fully quantum-mechanical description which captures…
We present an atomic scale theory of lattice distortions using strain related variables and their constraint equations. Our approach connects constrained atomic length scale variations to continuum elasticity and describes elasticity at all…
We have investigated the electronic structure of nano-sized iron oxide by scanning tunnelling microscopy (STM) and spectroscopy (STS) as well as by photoelectron spectroscopy. Nano particles were produced by thermal treatment of Ferritin…
The driving forces behind electronic nematicity in the iron pnictides remain hotly debated. We use atomic-resolution variable-temperature scanning tunneling spectroscopy to provide the first direct visual evidence that local electronic…
The existence of macroscopic shell structure of submicron metal clusters is known for several decades. Since the most studies provide theoretical analysis for clusters of spherical shape, the electron density inhomogeneities caused by shell…
A theoretical study of the electronic properties of nanodisks and nanocones is presented within the framework of a tight-binding scheme. The electronic densities of states and absorption coefficients are calculated for such structures with…
Local scale transformations are made to vary the long range properties of harmonic oscillator orbitals conventionally used in model structure calculations of nuclear systems. The transformations ensure that those oscillator states…
The processes of storage and dissipation of electromagnetic energy in nanostructures depend on both the material properties and the geometry. In this paper, the distributions of local energy density and power dissipation in nanogratings are…