Related papers: Lattice strain at c-Si surfaces: a density functio…
Here, we quantitatively estimate the impact of the inevitable Si surface passivation prior to III-V/Si hetero-epitaxy on the surface energy of the Si initial substrate, and explore its consequences for the description of wetting properties.…
We introduce a general method which allows reconstruction of electronic band structure of nanocrystals from ordinary real-space electronic structure calculations. A comprehensive study of band structure of a realistic nanocrystal is given…
Condensates of active particles such as cells form almost-crystalline lattices which play a central role in many biological systems. Typically, their properties have been determined merely by analogy to the rather trivial one-dimensional…
Recent experimental studies have shown that well-annealed, unstrained Si(105) surfaces appear disordered and atomically rough when imaged using scanning tunnelling microscopy (STM). We construct new models for the Si(105) surface that are…
The toroidal states in $^{28}$Si with spin extending to extremely high are investigated with the cranking covariant density functional theory on a 3D lattice. Thirteen toroidal states with spin $I$ ranging from 0 to 56$\hbar$ are obtained,…
A rule due to Bravais of wide validity for crystals is that their surfaces correspond to the densest planes of atoms in the bulk of the material. Comparing a theoretical model of i-AlPdMn with experimental results, we find that this…
Recent measurements of the branching fraction for D_s -> l nu disagree with the Standard Model by around 2sigma. In this case the key aspect of the Standard Model is the calculation of the decay constant, f_{D_s}, with lattice QCD. This…
We have performed a density functional study of fifteen different structural models of the Si(557)-Au surface reconstruction. Here we present a brief summary of the main structural trends obtained for the more favourable models, focusing…
While amorphous materials are often approximated to have a statistically homogeneous atomic structure, they frequently exhibit localized structural heterogeneity that challenges simplified models. This study uses 4D scanning transmission…
We investigate effects of optical lattice potential in one- and two-dimensional two-component trapped Fermi gases with population imbalances. Using the exact diagonalization and the density matrix renormalization group methods…
Phase field theory for fracture is developed at large strains with an emphasis on a correct introduction of surface stresses. This is achieved by multiplying the cohesion and gradient energies by the local ratio of the crack surface areas…
The properties of a hard-sphere fluid in contact with hard spherical and cylindrical walls are studied. Rosenfeld's density functional theory (DFT) is applied to determine the density profile and surface tension $\gamma$ for wide ranges of…
Dynamically compressed materials in longitudinal waves are described by two physical models: hydrostatic pressure, with equal, normal, principal stresses or material uniaxially strained in the wave propagation direction. These models are…
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…
We observed reduction of multiple Coulomb scattering of 855 MeV electrons within a Si crystalline plate w.r.t. an amorphous plate with the same mass thickness. The reduction owed to complete or partial suppression of the coherent part of…
Growth and strain behavior of thin Ag films on Si substrate have been investigated by scanning tunneling microscopy, cross-sectional transmission electron microscopy and high resolution x-ray diffraction studies. Ag islands formed on Si at…
Using classical density functional theory (DFT) the effect of bringing a liquid crystal (LC) into contact with a porous substrate or matrix is investigated. The DFT used is a combination of the Onsager approximation to evaluate the excess…
Equilibrium adsorption of disk-like particles on patterned adhesive surfaces is studied using Monte Carlo simulations. The surface is represented as a two-dimensional plane with circular adhesive domains arranged either regularly or…
X-ray reflectivity measurements on the free surface of liquid Sn are presented. They exhibit the high-angle peak, indicative of surface-induced layering, also found for other pure liquid metals (Hg, Ga and In). However, a low-angle peak,…
The density distribution in solids is often represented as a sum of Gaussian peaks (or similar functions) centred on lattice sites or via a Fourier sum. Here, we argue that representing instead the $\mathit{logarithm}$ of the density…