Related papers: In-plane structure of the electric double layer in…
Most properties of solid materials are defined by their internal electric field and charge density distributions which so far are difficult to measure with high spatial resolution. Especially for 2D materials, the atomic electric fields…
The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived, using the infinite-separation-limit technique. This generalizes the well-known constancy condition, related…
Surfaces of metal oxides at working conditions are usually electrified due to the acid-base chemistry. The charged interface compensated with counterions forms the so-called electric double layer. The coupling of surface chemistry and…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
We investigate two-dimensional electric dipole sheets in the superlattice made of BaTiO$_{3}$ and BaZrO$_{3}$ using first-principles-based Monte-Carlo simulations and density functional calculations. Electric dipole domains and complex…
Electrode surface roughness significantly impacts the structure of electric double layer on a molecular scale. We derive analytical solutions for differential capacitance (DC) of electric double layer near rough electrode surface, comparing…
Various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations exist. Particularly rich information can be obtained from measuring the properties of electrons emitted in the course of the…
Electron charge density is a fundamental physical quantity, determining various properties of matter. In this study, we have proposed a deep-learning model for accurate charge density prediction. Our model naturally preserves physical…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
A quasi-two-dimensional (Q2D) electron liquid (EL) is formed at the interface of a semiconductor heterojunction. For an accurate characterization of the Q2D EL, many-body effects need to be taken into account beyond the random phase…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
Light-emitting electrochemical cells (LECs) are promising candidates for fully solution-processed lighting applications because they can comprise a single active-material layer and air-stable electrodes. While their performance is often…
In the last 50 years, equilibrium density functional theory (DFT) has been proven to be a powerful, versatile and predictive approach for the statics and structure of classical particles. This theory can be extended to the nonequilibrium…
We have modeled the layer-by-layer assembly process of flexible polyelectrolytes on flat surfaces. The multilayer has a three-zone structure. An exponential growth is found for the first several layers, followed by a linear growth for…
Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and…
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…
We propose a detailed description of the structure of the layer formed by polyelectrolyte chains adsorbed onto an oppositely charged surface in the semi-dilute regime. We combine the mean-field Poisson-Boltzmann-Edwards theory and the…
We present a scaled particle density functional study of two-dimensional binary mixtures of hard convex particles with one or both species being ellipses. In particular, we divide our study into two parts. The first part is devoted to the…