Related papers: The local structure factor near an interface; Beyo…
A first-principles approach is demonstrated to calculate the relationship between aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based…
We study interfaces with periodic boundary conditions in the low temperature phase of the improved Blume-Capel model on the simple cubic lattice. The interface free energy is defined by the difference of the free energy of a system with…
We report on microscopic tight-binding modeling of surface states in Bi$_2$Se$_3$ three-dimensional topological insulator, based on a sp$^3$ Slater-Koster Hamiltonian, with parameters calculated from density functional theory. The effect of…
We perform a large-scale Monte Carlo simulation of the three-dimensional Ising model on simple cubic lattices of size L^3 with L=128 and 256. We determine the corresponding structure factor (Fourier transform of the two-point function) and…
In this article we review the thermodynamics of liquids in the framework of the inherent structure formalism. We then present calculations of the distribution of the basins in the potential energy of a binary Lennard-Jones mixture as a…
We exemplarily investigate how optical properties of single scatterers in interacting multi-particle systems influence measurable structure factors. Both particles with linear gradients of their scattering length density and core-shell…
We consider conformal nets on $S^1$ of von Neumann algebras, acting on the full Fock space, arising in free probability. These models are twisted local, but non-local. We extend to the non-local case the general analysis of the modular…
We calculate for a binary mixture of Lennard-Jones particles the time dependence of the solution of the mode-coupling equations in which the full wave vector dependence is taken into account. In addition we also take into account the short…
Structure factor theory (SFT) is applied to analyze distortions to the Cosmic Microwave Background Radiation (CMBR) due the Sunyaev-Zel'dovich Effect (SZE) in typical clusters of galaxies. It is shown that a suitable structure factor…
We present a theoretical analysis of the proximity effect at a graphene-superconductor interface. We use a tight-binding model for the electronic states in this system which allows to describe the interface at the microscopic level. Two…
We study bridging transitions that emerge between two sinusoidally-shaped walls of amplitude $A$, wavenumber $k$, and mean separation $L$. The focus is on weakly corrugated walls to examine the properties of bridging transitions in the…
The self-interaction force of dislocation curves in metals depends on the local arrangement of the atoms and on the nonlocal interaction between dislocation curve segments. While these nonlocal segment-segment interactions can be accurately…
The effect of thermal fluctuations near a contact line of a liquid interface partially wetting an impenetrable substrate is studied analytically and numerically. Promoting both the interface profile and the contact line position to random…
We study spatial correlations and structure factors in a three-state stochastic lattice gas, consisting of holes and two oppositely ``charged'' species of particles, subject to an ``electric'' field at zero total charge. The dynamics…
Anisotropic interparticle correlations in the simple cubic lattice of single-domain ferroparticles (SCLF) are studied using both theory and computer simulation. The theory is based on the Helmholtz free energy expansion like classical…
The tight binding model is a minimalistic electronic structure model for predicting properties of materials and molecules. For insulators at zero Fermi-temperature we show that the potential energy surface of this model can be decomposed…
We perform Discrete Element Method simulations of wet granular matter in a split-bottom shear cell. To calculate the capillary forces from the liquid bridges between the grains, we used three different approximations. The simulations of the…
For a well-stirred multiphase fluid systems the mean interface area per unit volume, $(\delta{S}/\delta{V})$, is a significant characteristic of the system state. In particular, it is important for the dynamics of systems of immiscible…
Density functional theory is used to study colloidal hard-rod fluids near an individual right-angled wedge or edge as well as near a hard wall which is periodically patterned with rectangular barriers. The Zwanzig model, in which the…
We study the dependence of the surface tension of a fluid interface on the density profile of a third suspended phase. By means of an approximated model for the binary mixture and of a perturbative approach we derive close formulas for the…