Related papers: Charge Density Refinement of the Si (111) 7x7 Surf…
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
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…
We present results of an ultraviolet photoemission spectroscopy study of artificially synthesized poly(dA)-poly(dT) DNA molecules on $p$-type Si substrates. For comparison, we also present the electronic density of states (DOS) calculated…
Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented by using localized basis sets of reduced size, leaving no…
Most properties of solid materials are defined by their internal electric field and charge density distributions which so far are difficult to measure with high spatial resolution. Especially for 2D materials, the atomic electric fields…
The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…
Tailoring charge transport in solids on demand is the overarching goal of condensed-matter research as it is crucial for electronic applications. Yet, often the proper tuning knob is missing and extrinsic factors such as impurities and…
The electronic properties of pure and As-doped Si nanowires with radii up to 9.53 nm are studied using large scale density functional theory (DFT) calculations. We show that, for the undoped nanowires, the DFT bandgap reduces with…
Puzzling trends in surface stress were reported experimentally for Ni/W(110) as a function of Ni coverage. In order to explain this behavior, we have performed a density-functional-theory study of the surface stress and atomic structure of…
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…
We study, using Density Functional theory and Monte Carlo simulations, aqueous electrolyte solutions between charged infinite planar surfaces, in a contact with a bulk salt reservoir. In agreement with recent experimental observations [Z.…
We have theoretically studied the stability and reconstruction of (111) surfaces of Au, Pt, and Cu. We have calculated the surface energy, surface stress, interatomic force constants, and other relevant quantities by ab initio electronic…
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…
We have used scanning tunneling microscopy to identify individual phosphorus dopant atoms near the clean silicon (100)-(2x1) reconstructed surface. The charge-induced band bending signature associated with the dopants shows up as an…
Recent works[1-3] reported evidence for charge density waves (CDWs) in infinite layer nickelates (112 structure) based on resonant diffraction at the Ni $L_3$ edge measured at fixed scattering angle. We have found that a measurement with…
We report the electrochemical investigation of 5% Al doped MoS$_2$@rGO composite as a high-performance anode for sodium (Na)-ion batteries. The x-ray diffraction (XRD), Raman spectroscopy and high-resolution transmission electron microscopy…
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…
A scattering method is used to calculate the surface band structure of Al(111) from 8.6 eV below the Fermi level to 9 eV above it. This method has rarely been implemented previously. The complete complex bulk and surface band structure is…
We propose a setup enabling electron energy loss spectroscopy to determine the density of the electrons accumulated by an electro-positive dielectric in contact with a plasma. It is based on a two-layer structure inserted into a recess of…
The structure of dilute electrolyte solutions close to a surface carrying a spatially inhomogeneous surface charge distribution is investigated by means of classical density functional theory (DFT) within the approach of fundamental measure…