Related papers: Surface electron band structure and VLEED reflecti…
Two-dimensional electron gases (2DEGs) in oxides show great potential for discovering new physical phenomena and at the same time hold promise for electronic applications. In this work we use angle resolved photoemission to determine the…
Surface electronic structure and its one-dimensionality above and below the Fermi level ($E_{\rm F}$) were surveyed on the Bi/GaSb(110)-(2$\times$1) surface hosting quasi-one-dimensional (Q1D) Bi chains, using conventional (one-photon) and…
We establish high energy $L^2$ estimates for the restriction of the free Green's function to hypersurfaces in $\mathbb{R}^d$. As an application, we estimate the size of a logarithmic resonance free region for scattering by potentials of the…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
We report an experimental refinement of the local charge density at the Si (111) 7x7 surface utilizing a combination of x-ray and high energy electron diffraction. By perturbing about a bond-centered pseudoatom model, we find experimentally…
Atomic configurations of two or three Pd substituents on the Au(111) surface are investigated using the first-principles pseudopotential plane wave approach. Pd atoms are found to form second neighborhoods on PdAu(111). The Pd-d band…
We investigate the electrical properties of nominally undoped, 10-40-nm-thick ScN(111) layers grown on nearly lattice-matched GaN:Fe/Al$_2$O$_3$(0001) templates by plasma-assisted molecular beam epitaxy. Hall-effect measurements yield…
Silicene is becoming one of the most important two-dimensional materials. In this work, EEL Spectra were calculated for alfa-silicene (flat), and beta-silicene (low-buckled, and theoretically the most stable). Band structures were…
Non-adiabatic effects play an important role in many chemical processes. In order to study the underlying non-adiabatic potential-energy surfaces (PESs), we present a locally-constrained density-functional theory approach, which enables us…
A theory of electronic Raman scattering in the presence of several energy bands crossing the Fermi surface is developed. The contributions to the light scattering cross section are calculated for each band and it is shown that the cross…
The valence band (VB) structure of an Al0.5TiZrPdCuNi high-entropy alloy (HEA) obtained from X-ray photoelectron spectroscopy has been compared to that recently calculated by Odbadrakh et al, 2019. Both experimental and theoretical VBs show…
Electronic and atomic structures of the clean, and As and Te covered Si(211) surface are studied using pseudopotential density functional method. The clean surface is found to have (2 X 1) and rebonded (1 X 1) reconstructions as stable…
We demonstrated on Ag(111) and Ag(100) surfaces that the reciprocal of the field emission resonance (FER) linewidth, which is proportional to the mean lifetime of resonant electrons in FER, may vary with the electric field. The variation on…
Spectroscopic and structural properties of methoxymethyl radical (CH$_3$OCH$_2$, RDME) are determined using explicitly correlated ab initio methods. This radical of astrophysical and atmospheric relevance has not been fully characterized at…
Using transmission electron microscopy (TEM) to analyse the physical-chemical surface properties of subwavlength structured silver films and finite-difference time-domain (FDTD) numerical simulations of the optical response of these…
First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV$_{2}$O$_{4}$ have been performed using the full potential linearized augmented planewave method. The calculations show that…
The electronic structure of CoO is studied by resonant inelastic soft X-ray scattering spectroscopy using photon energies across the Co 2p absorption edges. The different spectral contributions from the energy-loss structures are identified…
We have performed ab initio density functional calculations of thin Ag films on the Pd(111) surface. We have calculated the structural properties and the electronic bands of the Ag/Pd systems. There is a band gap in the electronic density…
A tight binding supercell approach is used for the calculation of the electronic structure of the (111) LaAlO$_3$/SrTiO$_3$ interface. The confinement potential at the interface is evaluated solving a discrete Poisson equation by means of…
Reflection spectroscopy holds great promise for characterizing the atmospheres and surfaces of potentially habitable terrestrial exoplanets. The surface of the modern Earth exhibits a sharp albedo change near 750 nm caused by vegetation -…