Related papers: Polarization characteristics of adatoms self-diffu…
We demonstrate the capabilities of time-dependent density functional theory (TDDFT) for strong-field, short wavelength (soft X-ray) physics, as compared to a formalism based on rate equations. We find that TDDFT provides a very good…
What does the diffraction pattern from a single atom look like? How does it differ from the scattering from long range potential? With the development of new high-dynamic range pixel array detectors to measure the complete momentum…
Nuclear ground state and collective excitation properties provide a means to probe the nuclear matter equation of state and establish connections between observables in finite nuclei and neutron stars. Specifically, the electric dipole…
A surface-adsorbed molecule is contacted with the tip of a scanning tunneling microscope (STM) at a pre-defined atom. On tip retraction, the molecule is peeled off the surface. During this experiment, a two-dimensional differential…
We calculate the diffusion barrier of fluorine adatoms on doped graphene in the diluted limit using Density Functional Theory. We found that the barrier $\Delta$ strongly depends on the magnitude and character of the graphene's doping…
The van der Waals coefficients for the alkali-metal atoms from Na to Fr interacting in their ground states, are calculated using relativistic ab initio methods. The accuracy of the calculations is estimated by also evaluating atomic static…
The magnetic dipole absorption cross section of a spherically shaped metal particle was calculated in terms of kinetic approach. The particle considered was placed in the field of a plane electromagnetic wave. The model of boundary…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…
High-$\kappa$ metal oxides are a class of materials playing an increasingly important role in modern device physics and technology. Here we report theoretical investigations of the properties of structural and lattice dielectric constants…
The use of effective local Coulomb interactions that are dynamical, that is, frequency-dependent, is an efficient tool to describe the effect of long-range Coulomb interactions and screening thereof in solids. The dynamical character of the…
We propose a novel type of bi-anisotropic hybrid metal-dielectric structure comprising dielectric and metallic cylindrical wedges wherein the composite meta-cylinder enables advanced control of electric, magnetic and magnetoelectric…
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
Low dimensional structures comprised of ferroelectric (FE) PbTiO$_3$ (PTO) and quantum paraelectric SrTiO$_3$ (STO) are hosts to complex polarization textures such as polar waves, flux-closure domains and polar skyrmion phases. Density…
A multiple-image method is developed to accurately calculate the electrostatic interaction between neutral dielectric particles and a uniformly charged dielectric substrate. The difference in dielectric constants between the particle and…
Polarizability is a key response property of physical and chemical systems, which has an impact on intermolecular interactions, spectroscopic observables, and vacuum polarization. The calculation of polarizability for quantum systems…
The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable properties. Here, we combine ab initio molecular dynamics…
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures for electrocatalytic…
We discuss new-physics searches and symmetry tests with dipole moments, emphasizing the role of polarization observables. As a primary benchmark, we consider polarized photon fusion in the $e^+ e^-$ environment of the Super Tau-Charm…
Long range electrostatic, induction and dispersion coefficients including terms of order $R^{-8}$ have been calculated by the sum over states method using time dependent density functional theory. We also computed electrostatic moments and…
The hyperfine interaction between the quadrupole moment of atomic nuclei and the electric field gradient (EFG) provides information on the electronic charge distribution close to a given atomic site. In ferroelectric materials, the loss of…