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Functional aspects as well as the influence of integration technology on the system behavior have to be considered in the 3D integration design process of micro systems. Therefore, information from different physical domains has to be…

A hybrid scheme between large-scale electronic structure calculations is developed and applied to nanocrystalline silicon with more than 10$^5$ atoms. Dynamical fracture processes are simulated under external loads in the [001] direction.…

We construct helicoid-like embedded minimal disks with axes along self-similar curves modeled on logarithmic spirals. The surfaces have a self-similarity inherited from the curves and the nature of the construction. Moreover, inside of a…

The study is aimed at revealing the most important substructures (fragments) of polyenes with heteroatoms determining the alteration in the conjugation energy of the whole compound due to substitution and the relevant charge redistribution.…

We study by means of density-functional calculations the role of lateral surface reconstructions in determining the electrical properties of <100> silicon nanowires. The different lateral reconstructions are explored by relaxing all the…

The geometrical and electronic structure properties of $<100>$ and $<110>$ silicon nanowires in the absence of surface passivation are studied by means of density-functional calculations. As we have shown in a recent publication [R. Rurali…

We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models…

Silicon nanoparticles are widely used in the medical area and until now they have not manifested toxicological effects in humans beings. In order to understand the physical properties that determine their low-toxicity, we perform ab initio…

Most emergent properties of the materials discovered since the 1980s are related to the existence of electron-electron interactions which are large with respect to the kinetic energies and could not be thoroughly studied before. The…

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including…

The design space for a self-assembled multicomponent objects ranges from a solution in which every building block is unique to one with the minimum number of distinct building blocks that unambiguously define the target structure. Using a…

The epitaxial growth of complex oxide thin films provide three avenues to generate unique properties: the ability to influence the 3-dimensional structure of the film, the presence of a surface, and the generation of an interface. In all…

A key to building functional devices on the basis of single molecule magnets in the framework of molecular electronics is the ability to deposit and study these molecules on a surface, because the structural, electronic and magnetic…

The primary building block of the body is collagen, which is found in the extracellular matrix and in many stress-bearing tissues such as tendon and cartilage. It provides elasticity and support to cells and tissues while influencing…

We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…

We report first-principles results on the electronic structure of various silicene structures. For planar and simply buckled silicenes, we confirm their zero-gap nature and show a significant renormalization of their Fermi velocity by…

This paper studies the robustness of large-scale interconnected systems with respect to external disturbances, focussing on their scalability properties. Specifically, a notion of scalability is introduced that asks for these robustness…

Volume alteration in solid materials is a common cause of material failure. Here we investigate the crack formation in thin elastic layers attached to a substrate. We show that small variations in the volume contraction and substrate…

Examples are given of the usefulness of electrons in interaction with nuclei for probing fundamental interactions and structure

It is widely accepted that the surface potential of the lunar dayside is "on average" several to 10 V positive due to photoelectron emission in addition to the solar wind plasma precipitation. Recent studies, however, have shown that an…