相关论文: Charged surfaces and slabs in periodic boundary co…
Two-dimensional (2D) electronic materials are of significant technological interest due to their exceptional properties and broad applicability in engineering. The transition from nanoscale physics, that dictates their stable…
Surface properties of mixtures of charged platelike colloids and salt in contact with a charged planar wall are studied within density functional theory. The particles are modeled by hard cuboids with their edges constrained to be parallel…
We investigate the possibility of electrostatic potential saturation, which may lead to the phenomenon of effective charge saturation. The system under study is a uniformly charged infinite plane immersed in an arbitrary electrolyte made up…
The interaction between two chemically identical charge-regulated surfaces is studied using the classical density functional theory. In contrast to common expectations and assumptions, under certain realistic conditions we find a…
A new kinetic instability which results in formation of charge density waves is proposed. The instability is of a purely classical nature. A spatial period of arising space-charge and field configuration is inversely proportional to…
When a system which contains a dipole, and whose dimensionality is less than three, is studied in a code which imposes periodic boundary conditions in all three dimensions, an artificial electric field arises which keeps the potential…
Ionic crystals, such as solid electrolytes and complex oxides, are central to modern technologies for energy storage, sensing, actuation, and other functional applications. An important fundamental issue in the atomic and quantum-scale…
Molecular simulations of interfacial polar media routinely employ periodic boundary conditions parallel to the interface. We show that this lateral periodicity introduces a spatially uniform in-plane mode ($q_{\parallel}=0$) that is…
Surfaces of ionic solids interacting with an ionic solution can build up charge by exchange of ions. The surface charge is compensated by a strip of excess charge at the border of the electrolyte forming an electric double layer. These…
Dielectric interfaces are crucial to the behavior of charged membranes, from graphene to synthetic and biological lipid bilayers. Understanding electrolyte behavior near these interfaces remains a challenge, especially in the case of rough…
We use covariance and dimensional analysis to find expressions for the discontinuity of the potential and normal electric field across a flat surface with multipolar charge surface density in vacuum.
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
We study the influence of anisotropy, treated as a dimensional crossover between 1D and 3D system, on the topological instability induced by a (self-consistent) uniaxial periodic potential. The mechanism on which the instability is based…
A Charge Density Wave (CDW) submitted to an electric field displays a strong shear deformation because of pinning at the lateral surfaces of the sample. This CDW transverse pinning was recently observed but has received little attention…
Soft porous materials, such as biological tissues and soils, are exposed to periodic deformations in a variety of natural and industrial contexts. The detailed flow and mechanics of these deformations have not yet been systematically…
Non-uniform structures of mixed phases at the first-order phase transition to charged kaon condensation are studied using a density functional theory within the relativistic mean field model. Including electric field effects and applying…
The structure of dilute electrolyte solutions close to a surface carrying a spatially inhomogeneous surface charge distribution is investigated by means of classical density functional theory (DFT) within the approach of fundamental measure…
The wetting of a charged wedge-like wall by an electrolyte solution is investigated by means of classical density functional theory. As in other studies on wedge wetting, this geometry is considered as the most simple deviation from a…
In computational models of particle packings with periodic boundary conditions, it is assumed that the packing is attached to exact copies of itself in all possible directions. The periodicity of the boundary then requires that all of the…
We present a field theory to describe the composition of a surface spontaneously exchanging matter with its bulk environment. By only assuming matter conservation in the system, we show with extensive numerical simulations that, depending…