相关论文: Metal-Organic Framework Breathing in Electric Fiel…
The possibility to combine and finetune properties of functional molecular materials by chemical design is particularly relevant for organic ferroelectrics. In this work, we investigate a class of organic molecular materials that show…
Metal-organic frameworks (MOFs) are a highly tunable class of crystalline materials where metal atoms or clusters are connected by organic linkers. They offer a versatile platform for exploring quantum phenomena such as entangled magnetism,…
The chemical flexibility of metal-organic frameworks (MOFs) offers an ideal platform to tune structure and composition for specific applications, from gas sensing to catalysis and from photoelectric conversion to energy storage. This…
We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the…
The nonlinear optical properties and electro-optic effects of some oxygen-octahedric ferroelectrics are studied by the density functional theory (DFT) in the local density approximation (LDA) expressions based on first principle…
We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, electronic, optical and thermodynamic properties of…
Coordination polymerization leads to various metal-organic frameworks (MOFs) in which symmetrical metal nodes exposed to nano voids lead to unique physical properties and chemical functionalities. One of the challenges towards their…
The concept of electronic correlations plays an important role in modern condensed matter physics. It refers to interaction effects which cannot be explained within a static mean-field picture as provided by Hartree-Fock theory. Electronic…
For two-dimensional (2D) atomic Fermi gases in harmonic traps, the SO(2,1) symmetry is broken by the interatomic interaction explicitly via the contact correlation operator. Consequently the frequency of the breathing mode $\omega_B$ of the…
Li-CO$_2$ batteries are promising energy storage systems due to their high theoretical energy density and CO$_2$ fixation capability, relying on reversible Li$_2$CO$_3$/C formation during discharge/charge cycles. We present a multiscale…
The ferroelectric thin film properties were calculated in phenomenological theory framework. Surface energy that defined boundary conditions for Euler-Lagrange differential equation was written as surface tension energy. The latter was…
Ferromagnetism (FM) is the cornerstone of permanent magnets, data storage and other technologies that directly impact our everyday life by their implementation in standard applications and devices. When downscaling bulk materials into their…
We calculate the energy spectrum of an electron moving in a two-dimensional lattice which is defined by an electric potential and an applied perpendicular magnetic field modulated by a periodic surface magnetization. The spatial direction…
Modeling hydrogen diffusion and its absorption in traps is a fundamental first step towards the understanding and prediction of hydrogen embrittlement. In this study, a multiscale approach which includes DFT simulations, OkMC, and…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
The ground state energy is great importance for studying the properties of a material. In this study, we computed both the Hartree-Fock approximation and the random phase approximation of the ground state energy. Considering the effect of…
Electromechanical actuators exploit the Lorentz force law to convert electrical energy into rotational or linear mechanical energy. In these electromagnetically induced motions, the electrical current flows through wires that are rigid and…
The uniform electron gas placed between two reservoirs is used as a model system for molecular junctions under an external bias. The energetics of the electron gas are calculated by generalizing the Thomas-Fermi-Dirac (TFD) model to…
Ferroelectric memristors are intensively studied due to their potential implementation in data storage and processing devices. In this work we show that the memristive behavior of metal/ferroelectric oxide/metal devices relies on the…
Living soft tissues appear to promote the development and maintenance of a preferred mechanical state within a defined tolerance around a so-called set-point. This phenomenon is often referred to as mechanical homeostasis. In contradiction…