Related papers: Interfacial ordering and accompanying divergent ca…
We use molecular dynamics simulations in a constant potential ensemble to study the effects of solution composition on the electrochemical response of a double layer capacitor. We find that the capacitance first increases with ion…
We study the distribution of multivalent counterions next to a dielectric slab, bearing a quenched, random distribution of charges on one of its solution interfaces, with a given mean and variance, both in the absence and in the presence of…
It seems that the remarkable properties of the high temperature superconducting oxides, especially the Insulator-Metal Transition (IMT) and the Metal-Superconductor Transition (MST) both originate from the competition (interplay) between…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
The structural organization of liquids near solid interfaces profoundly influences phenomena such as wettability, nanofluidic transport, and interfacial heat transfer. This study introduces the Interfacial Layering Oscillator Model (ILOM),…
Thermal boundary conductance (TBC) at dissimilar interfaces imposes a fundamental limit on electronic device performance, yet predicting and understanding heat transport across realistic, disordered boundaries remains elusive. Here, we…
It was proved that accelerated motion of a linear dielectric causes its polarization. Accelerated translational motion of a dielectric's plate leads to the positive charge of the surface facing the direction of motion. Metal plates of a…
An outstanding challenge in materials science and physics is the harnessing of light for switching charge order in e.g., ferroelectrics. Here we propose a mechanism through which electrons in ferroelectric bilayers excited with light cause…
A combined resistivity and hard x-ray diffraction study of superconductivity and charge ordering in $\mathrm{Ir_{1-x}Pt_xTe_2}$, as a function of Pt substitution and externally applied hydrostatic pressure, is presented. Experiments are…
One prominent structural feature of ionic liquids near surfaces is formation of alternating layers of anions and cations. However, how this layering responds to applied potential is poorly understood. We focus on the structure of…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
Theory and simulations of simultaneous chemical demixing and phase ordering are performed for a mixed order parameter system with an isotropic-isotropic (I-I) phase separation that is metastable with respect to an isotropic-nematic (I-N)…
In metal/oxide heterostructures, rich chemical, electronic, magnetic and mechanical properties can emerge from interfacial chemistry and structure. The possibility to dynamically control interface characteristics with an electric field…
We present a theory for phase-separated liquid coacervates with salt, taking into account spatial heterogeneities and interfacial profiles. We find that charged layers of alternating sign can form around the interface while the bulk phases…
Barrier planes described by the Ionic Hubbard model and sandwiched between metallic planes on both sides are studied using unrestricted Hartree Fock. For zero onsite correlation, the presence of the metallic interface generates an…
Water ice's remarkable properties make it an important material across a range of disciplines. The combination of covalent and hydrogen bonds form a long-range lattice of oxygens, which hosts a disordered yet correlated hydrogen network. We…
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…
Second-order nonlinear spectroscopy has proven to be a powerful tool in elucidating key chemical and structural characteristics at a variety of interfaces. However, the presence of interfacial potentials may lead to complications regarding…
Effect of static charges on charge carrier transport in disordered organic materials is considered. Long range nature of Coulomb interaction requires to take into consideration a finite thickness of the transport layer. Presence of…
We present an exact first-order perturbation theory for the eigenmodes in systems with interfaces causing material discontinuities. We show that when interfaces deform, higher-order terms of the perturbation series can contribute to the…