Related papers: Local Isoelectronic Reactivity of Solid Surfaces
In a framework for long-range density-functional theory we present a unified full-field treatment of the asymptotic van der Waals interaction for atoms, molecules, surfaces, and other objects. The only input needed consists of the electron…
Brownian motion in confinement and at interfaces is a canonical situation, encountered from fundamental biophysics to nanoscale engineering. Using the Lorenz-Mie framework, we optically record the thermally-induced tridimensional…
A procedure is developed to rigorously decompose experimental loss spectra of medium-energy electrons reflected from solid surfaces into contributions due to surface and volume electronic excitations. This can be achieved by analysis of two…
We work in theories with both light and heavy particles. A method to obtain an effective low energy action with respect to the light particle is presented. Thanks to Wilsonian renormalization, we obtain effective actions with finite number…
Iterative Green's function, based on cyclic reduction of block tridiagonal matrices, has been the ideal algorithm, through tight-binding models, to compute the surface density-of-states of semi-infinite topological electronic materials. In…
Localized Wannier functions provide an efficient and intuitive framework to compute electric polarization from first-principles. They can also be used to represent the electronic systems at fixed electric field and to determine dielectric…
A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…
Recent experiments by Kavousanakis et al., Langmuir, 2018 [1], showed that reversible electrowetting on superhydrophobic surfaces can be achieved by using a thick solid dielectric layer (e.g. tens of micrometers). It has also been shown,…
We present an efficient implementation of the van der Waals density functional of Dion et al [Phys. Rev. Lett. 92, 246401 (2004)], which expresses the nonlocal correlation energy as a double spacial integral. We factorize the integration…
A quasi-two-dimensional (Q2D) electron liquid (EL) is formed at the interface of a semiconductor heterojunction. For an accurate characterization of the Q2D EL, many-body effects need to be taken into account beyond the random phase…
The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated…
Fast electrons spectromicroscopies enable to measure quantitatively the optical response of excitations with unrivaled spatial resolution. However, due to their inherently scalar nature, electron waves cannot access to polarization-related…
The calculation of the polarization in ferroelectric thin films is performed using an analytical solution of the Euler-Lagrange differential equation with boundary conditions with different extrapolation lengths of positive sign on the…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
The ground state energy of the two--dimensional uniform electron gas has been calculated with fixed--node diffusion Monte Carlo, including backflow correlations, for a wide range of electron densities as a function of spin polarization. We…
Polarization dynamics and domain structure evolution in ferroelectric Al$_{0.93}$B$_{0.07}$N are studied using piezoresponse force microscopy and spectroscopies in ambient and controlled atmosphere environments. The application of negative…
Polarized neutron reflectometry (PNR) have developed theoretically and experimentally in the past decades. In order to resolve the phase problem in neutron reflectometry, several simulation methods have been proposed such as reference layer…
Recently, Tao and Mo developed a new nonempirical semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density matrix expansion corrected to reproduce the fourth-order gradient expansion…
In this study, we have performed a detailed investigation of the electronic properties of a core/shell/well/shell multi-layered spherical quantum dot, such as energy eigenvalues, wave functions, electron probability distribution and binding…
The adsorption of hydrogen on the polar Zn-ended ZnO(0001) surface has been investigated by density functional {\it ab-initio} calculations. An on top H(1x1) ordered overlayer with genuine H-Zn chemical bonds is shown to be energetically…