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Silicon self-assembly at step edges in the initial stage of homoepitaxial growth on a vicinal Si(111) surface is studied by scanning tunneling microscopy (STM). The resulting atomic structures change dramatically from a parallel array of…
The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body…
Skyrmions, spin spirals, and other chiral magnetization structures developing in materials with intrinsic Dzyaloshinsky-Moriya Interaction display unique properties that have been the subject of intense research in thin-film geometries.…
Cylindrical magnetic nanowires are promising systems for the development of three-dimensional spintronic devices. Here, we simulate the evolution of magnetic states during fabrication of strongly-coupled cylindrical nanowires with varying…
Neutron irradiation progressively changes the properties of zirconium alloys: they harden and their average c/a lattice parameter ratio decreases with fluence. The bombardment by neutrons produces point defects, which evolve into…
We present and discuss an algorithm to identify and characterize the long icosahedral structures (staggered pentagonal nanowires with 1-5-1-5 atomic structure) that appear in Molecular Dynamics simulations of metallic nanowires of different…
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…
Using continuum elasticity theory, we describe the elastic behavior of helical coils with an asymmetric double-helix structure and identify conditions, under which they become very rigid. Theoretical insight gained for macro-structures…
A comprehensive study on the relative structural stability of various nanostructures of carbon clusters (including fullerenes, cages, onions, icosahedral clusters, bucky-diamond clusters, spherically bulk terminated clusters, and clusters…
The growth and microstructural properties of ternary monolayers of two-dimensional hexagonal materials are examined, including both individual two-dimensional crystalline grains and in-plane heterostructures, multijunctions, or…
Nanoscale topologically non-trivial magnetization configurations generate significant interest due to both the fundamental properties of their knotted structures and their potential applications in ultra-efficient computing devices. While…
Motivated by recent experiments on the itinerant helimagnet MnSi, we study general properties of helical spin crystals - magnetic structures obtained by superposing distinct spin spirals. An effective Landau description of helical spin…
Longitudinal contact-based vibrations of colloidal crystals with a controlled layer thickness are studied. These crystals consist of 390 nm diameter polystyrene spheres arranged into close packed, ordered lattices with a thickness of one to…
Thin nanowires of silicon oxide were studied by pseudopotential density functional electronic structure calculations using the generalized gradient approximation. Infinite linear and zigzag Si-O chains were investigated. A wire composed of…
We use \textit{ab initio} molecular dynamics simulations to investigate the properties of the dry surface of pure silica and sodium silicate glasses. The surface layers are defined based on the atomic distributions along the direction…
Silicon nanowires grown along the <100>-direction with a bulk Si core are studied with density functional calculations. Two surface reconstructions prevail after exploration of a large fraction of the phase space of nanowire…
The dynamics and motion of multi-ciliated microswimmers with a spherical body and a small number N (with 5 < N < 60) of cilia with length comparable to the body radius, is investigated by mesoscale hydrodynamics simulations. A metachronal…
We have used medium-energy ion scattering (MEIS) to quantitatively analyze the structure of holmium silicide islands grown on the Si(100) surface. Structure fitting to the experimental data unambiguously shows that the tetragonal silicide…
The strain configuration induced by the lattice mismatch in a core-shell nanowire is calculated analytically, taking into account the crystal anisotropy and the difference in stiffness constants of the two materials. The method is applied…
Networks of silicon nanowires possess intriguing electronic properties surpassing the predictions based on quantum confinement of individual nanowires. Employing large-scale atomistic pseudopotential computations, as yet unexplored branched…