Related papers: Revealing 3-dimensional core-shell interface struc…
The adatom arrays on surfaces offer an ideal playground to explore the mechanisms of chemical bonding via changes in the local electronic tunneling spectra. While this information is readily available in hyperspectral scanning tunneling…
The central question in the field of 2D materials is how a material behaves when it is patterned at nanometer scale with different edge geometries. Due to the anisotropy inherent in the puckered structure, black phosphorene nanostructures…
We use parametrized linear combination of atomic orbitals calculations to determine the stability, optimum geometry and electronic properties of nanometer-sized capped graphitic cones, called ``nano-horns''. Different nano-horn morphologies…
Atomically thin two-dimensional semiconducting transition metal dichalcogenides (TMDs) can withstand large levels of strain before their irreversible damage occurs. This unique property offers a promising route for control of the optical…
In this paper we present NANOTCAD2D, a code for the simulation of the electrical properties of semiconductor-based nanoelectronic devices and structures in two-dimensional domains. Such code is based on the solution of the…
Nanoparticles (NPs) which combine several magnetic phases offer wide perspectives for cutting edge applications because of the high modularity of their magnetic properties. Besides the addition of the magnetic characteristics intrinsic to…
We investigate the electromechanical coupling in 2d materials. For non-Bravais lattices, we find important corrections to the standard macroscopic strain - microscopic atomic-displacement theory. We put forward a general and systematic…
We preform large-scale \emph{ab initio} density functional theory calculations to study the lattice strain and the vibrational properties of colloidal semiconductor core-shell nanoclusters with up to one thousand atoms (radii up to…
The issue of ice accumulation at low-temperature circumstances causes multiple problems and serious damages in many civil infrastructures which substantially influence human daily life. However, despite the significant consideration in…
The nanostructure and the carbon distribution in a pearlitic steel processed by torsion under high pressure was investigated by three-dimensional atom probe. In the early stage of deformation (shear strain of 62), off-stoichiometry…
Nowadays, most structural integrity concepts rely on simplified isotropic ma-terial data that are used within continuum mechanics modeling approaches. In contrast, modern casting and forming processes yield complex microstruc-tures coming…
Direct reaction techniques are powerful tools to study the single-particle nature of nuclei. Performing direct reactions on short-lived nuclei requires radioactive ion beams produced either via fragmentation or the Isotope Separation OnLine…
Energetic particle irradiation of solids can cause surface ultra-smoothening, self-organized nanoscale pattern formation, or degradation of the structural integrity of nuclear reactor components. Periodic patterns including high-aspect…
Nanoparticle monolayer sheets are ultrathin inorganic-organic hybrid materials that combine highly controllable optical and electrical properties with mechanical flexibility and remarkable strength. Like other thin sheets, their low bending…
The ordering of nanoparticles into predetermined configurations is of importance to the design of advanced technologies. In this work, we moderate the surface anchoring against the bulk elasticity of liquid crystals to dynamically shape…
We present here a fully first-principles method for predicting the atomic structure of interfaces. Our method is based on the {\it ab initio} random structure searching (AIRSS) approach, applied here to treat two dimensional defects. The…
The determination of depth profiles across interfaces is of primary importance in many scientific and technological areas. Photoemission spectroscopy is in principle well suited for this purpose, yet a quantitative implementation for…
The link between changes in the material crystal structure and its mechanical, electronic, magnetic, and optical functionalities - known as the structure-property relationship - is the cornerstone of the contemporary materials science…
Crystallography, the primary method for determining the three-dimensional (3D) atomic positions in crystals, has been fundamental to the development of many fields of science. However, the atomic positions obtained from crystallography…
Some of the synthesis methods and physical properties of iron-oxide based magnetic nanoparticles such as Fe3-xO4 and CoxFe3-xO4 are reviewed because of their interest in health, environmental applications, and ultra-high-density magnetic…