相关论文: Metal-Organic Framework Breathing in Electric Fiel…

We consider the dynamics of a rigid filament in a motor protein assay under external loading. The motor proteins are modeled as active harmonic linkers with tail ends immobilized on a substrate. Their heads attach to the filament…

The mechanics of a foam typically depends on the bubble geometry, topology, and the material at hand, be it metallic or polymeric, for example. While the foam energy functional for each bubble is typically minimization of surface area for a…

A model for a MEMS device, consisting of a fixed bottom plate and an elastic plate, is studied. It was derived in a previous work as a reinforced limit when the thickness of the insulating layer covering the bottom plate tends to zero. This…

It is generally accepted that oxygen vacancies play a central role in the emergence of ferroelectricity for HfO2-based materials, but the underlying mechanism still remains elusive. Herein, starting from the basic characterization circuit,…

We consider electrons on a two-leg triangular ladder at half-filling and in an orbital magnetic field. In a two-band regime in the absence of the field, the electronic system remains conducting for weak interactions since there is no…

We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…

The phase field crystal (PFC) method has emerged as a promising technique for modeling materials with atomistic resolution on mesoscopic time scales. The approach is numerically much more efficient than classical density functional theory…

The understanding of the fundamental properties of the climate system has long benefitted from the use of simple numerical models able to parsimoniously represent the essential ingredients of its processes. Here we introduce a new model for…

Since electronic and magnetic properties of many transition-metal oxides can be efficiently controlled by external factors such as the temperature, pressure, electric or magnetic field, they are regarded as promising materials for various…

The interactions between charge and orbitally ordered $d$-electrons are important in many transition metal oxides. We propose an effective energy model for such interactions, parameterized with DFT+U calculations, so that energy…

We studied dielectric properties of a polar nematic phase (NF) sandwiched between two gold or ITO electrodes, serving as a cell surfaces. In bulk, NF is expected to exhibit a Goldstone mode (phason), because polarization can uniformly…

A setup for studying the influence of external electric fields on dynamic surface processes is described. Spatially-extended homogeneous electric fields are realized by applying a DC voltage in between a planar electrode and a metallic…

Although atomic diffusion on metal surfaces under high electric fields has been studied theoretically and experimentally since the 1970s, its accurate and quantitative theoretical description remains a significant challenge. In our previous…

Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $^\circ$C…

We compare predictions from two familiar models of the metastable supercooled liquid respectively constructed with thermodynamic and dynamic approach. In the so called density functional theory (DFT) the free energy $F[\rho]$ of the liquid…

Combining first-principles density functional theory simulations with IR and Raman experiments, we determine the frequency shift of vibrational modes of CO2 when physiadsorbed in the iso-structural metal organic framework materials Mg-MOF74…

In the paper a mathematical model of the PEN structure (positive electrode - electrolyte - negative electrode) of the Solid Oxide Fuel Cell (SOFC) is analyzed. It is proved that classical formulation of the problem leads inevitably to…

This study presents the first-ever investigation of spin-phonon coupling mechanisms in fullerene-based single-molecule magnets (SMMs) using ab initio CASSCF combined with DFT calculations. While lanthanide-based SMMs, particularly those…

Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic…

The conductance of an open quench-disordered two-dimensional (2D) electron system subject to an in-plane magnetic field is calculated within the framework of conventional Fermi liquid theory applied to actually a three-dimensional system of…