Related papers: A Universal Description of Workfunction
The charging and dissolution of mineral surfaces in contact with flowing liquids are ubiquitous in nature, as most minerals in water spontaneously acquire charge and dissolve. Mineral dissolution has been studied extensively under…
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…
The acoustic excitations of the expanded metal solutions Li-NH$_3$ have been measured by inelastic X-ray scattering as a function of the electron density by changing the Li concentration. The dielectric functions of these model metals with…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
Angle-resolved photoemission spectra of alkali metals exhibit a puzzling, non-dispersing peak in the apparent density of states near the Fermi energy. We argue that the holes left behind a significant fraction of photoejected electrons are…
Shifting the point dipole from the center of a Stockmayer particle is a simple geometric modification that has been explored previously, yet its implications for liquid structure, dielectric response, and phase behavior remain incompletely…
Surface effects on the electronic energy loss of charged particles entering a metal surface are investigated within linear-response theory, in the framework of time-dependent density functional theory. Interesting phenomena occur in the…
Ferroelectricity in atomically thin bilayer structures has been recently predicted1 and measured[2-4] in two-dimensional (2D) materials with hexagonal non-centrosymmetric unit-cells. Interestingly, the crystal symmetry translates lateral…
In this work we combine density functional theory and quantum transport calculations to study the influence of atomic--scale defects on the work function and field emission characteristics of metal surfaces. We develop a general methodology…
A geometry-based density functional theory is presented for mixtures of hard spheres, hard needles and hard platelets; both the needles and the platelets are taken to be of vanishing thickness. Geometrical weight functions that are…
Spontaneous emission and Lamb shift of atoms in absorbing dielectrics are discussed. A Green's-function approach is used based on the multipolar interaction Hamiltonian of a collection of atomic dipoles with the quantised radiation field.…
Surface charging is a ubiquitous phenomenon with important consequences. On one hand, surface charging underpins emerging technologies such as triboelectric nanogenerators; on the other, uncontrolled charging can damage delicate…
Electromechanics in fluids describes the response of the number density to electric fields, and thus provides a powerful means by which to control the behavior of liquids. While continuum approaches have proven successful in describing…
The dielectric properties of metamaterials consisting of periodically arranged metallic nanoparticles of spherical shape are calculated by rigorously solving Maxwell's equations. Effective dielectric functions are obtained by comparing the…
The properties of rechargeable lithium-ion batteries are determined by the electrochemical and kinetic properties of their constituent materials as well as by their underlying microstructure. Microstructural design can be leveraged to…
We theoretically study the many-body effects of electron electron interaction on the single particle spectral function of doped bilayer graphene. Using random phase approximation, we calculate the real and imaginary part of the self-energy…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
While fluids near a solid surface are at the core of applications in energy storage/conversion, electrochemistry/electrowetting and adsorption/catalysis, their nanoscale behavior remains only partially deciphered. Beyond conventional…
We have systematically investigated the low-temperature electron dephasing times $\tau_\phi$ in more than 40 three-dimensional polycrystalline impure metals with distinct material characteristics. In all cases, a saturation of the dephasing…
The effect of nonlocality on the optical response of metals lies at the forefront of research in nanoscale physics and, in particular, quantum plasmonics. In alkali metals, nonlocality manifests predominantly as electron density spill-out…