Related papers: Polarization characteristics of adatoms self-diffu…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
Microscopic surface diffusivity theory based on atomic ionization energy concept is developed to explain the variations of the atomic and displacement polarizations with respect to the surface diffusion activation energy of adatoms in the…
The purpose of this work is to identify the field evaporation mechanism associated with charge density distribution under extreme fields, linking atom probe tomography (APT) experiments with density functional theory (DFT) modeling. DFT is…
This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed…
The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by their shape, material, and environment. Such fields are…
Intense electrostatic fields, such as those able to break bonds and cause field-ion emission, can fundamentally alter the behaviour of atoms at and on the surface. Using density functional theory (DFT) calculations on the Li (110) surface…
Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
A method for the calculation of the damping rate due to electron-hole pair excitation for atomic and molecular motion at metal surfaces is presented. The theoretical basis is provided by Time Dependent Density Functional Theory (TDDFT) in…
Strong electric fields are known to create biased adatom migration on metallic surfaces. We present a Kinetic Monte Carlo model that can simulate adatom migration on a tungsten (W) surface in electric fields. We validate our model by using…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
We study how the radiative properties of a dense ensemble of atoms can be modified when they are placed near or between metallic or dielectric surfaces. If the average separation between the atoms is comparable or smaller than the…
Diffusion on surfaces is a fundamental process in surface science, governing nanostructure and film growth, molecular self-assembly, and chemical reactions. Atom motion on non-magnetic surfaces has been studied extensively both…
This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…
The surface freezing and surface melting transitions exhibited by a model two-dimensional soft matter system is studied. The behaviour when confined within a wedge is also considered. The system consists of particles interacting via a soft…
The interplay among structural, electronic, and magnetic properties of Fe adatoms on the surface of two-dimensional ferroelectric {\alpha}-In$_2$Se$_3$ is investigated using first-principles electronic structure calculations, with a focus…
In this paper, we discuss the transport phenomena of electromagnetic waves in a two-dimensional random system which is composed of arrays of electrical dipoles, following the model presented earlier by Erdogan, et al. (J. Opt. Soc. Am. B…
In the classical model of atomic polarizability, atomic charges are displaced by an applied electric field, assuming the electron cloud remains spherically symmetric but with its center shifted from the nucleus, thereby inducing an electric…