Related papers: Charge Density Refinement of the Si (111) 7x7 Surf…
We present the results of detailed theoretical investigations of changes in local density of total electronic surface states in 2D anisotropic atomic semiconductor lattice in vicinity of impurity atom for a wide range of applied bias…
Phase imaging in electron microscopy is sensitive to the local potential, including charge redistribution from bonding. We demonstrate that electron ptychography provides the necessary sensitivity to detect this subtle effect by directly…
We have performed the numerical modeling of Ge(111)-(2x1) surface electronic properties in vicinity of P donor impurity atom located near the surface. We have found a notable increase of surface $LDOS$ around surface dopant near the bottom…
We present a method of measuring the charge density on dielectric surfaces. Similar to electrostatic force microscopy we record the electrostatic interaction between the probe and the sample surface, but at large tip-sample distances. For…
The first principles density functional theory (DFT) calculations have been used to investigate the atomic and electronic properties of thiadiazole adsorption on the Si(001) surface. A (2x2) reconstructed clean substrate surface has been…
We have investigated Rb adsorption on the Si(100) surface for 0.5 and 1 monolayer coverages using the total energy method with norm-conserving pseudopotentials. For 2$\times$1 reconstruction at 1 ML coverage symmetrized dimers are found to…
The 7\times7 reconstruction of the Si(111) surface represents arguably the most fascinating surface reconstruction so far observed in nature. Yet, the atomistic mechanism underpinning its formation remains unclear after it was discovered…
The investigation of the electronic properties of semiconductor surfaces using scanning tunnelling spectroscopy (STS) is often hindered by non-equilibrium transport of the injected charge carriers. We propose a correction method for the…
Single layer Pb on top of (111) surfaces of group IV semiconductors hosts charge density wave and superconductivity depending on the coverage and on the substrate. These systems are normally considered to be experimental realizations of…
Electronic charge transfer at the atomic scale can reveal fundamental information about chemical bonding, but is far more challenging to directly image than the atomic structure. The charge density is dominated by the atomic nuclei, with…
Electronic density of states (DOS) at Fermi level has been investigated in ultrathin Ag films grown on Si(111)-(7x7) down to the two dimensional limit of a single atomic layer. Measurement of DOS at Fermi level by scanning tunneling…
First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2 (110) surface. The ionic relaxations are found to be moderate for both the…
The decay of electrical charge on a dielectric surface in nitrogen-C4F7N (Novec4710, C4) mixtures is investigated using measurement of electric field via in-situ electric field-induced second harmonic (EFISH) technique. The charge is…
We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…
We used DFT to study the energetics of the decomposition of alane, AlH3, on the Si(001) surface, as the acceptor complement to PH3. Alane forms a dative bond with the raised atoms of silicon surface dimers, via the Si atom lone pair. We…
We identify the atomic structure of the Au/Si(111)-5x2 surface by using density functional theory calculations. With seven Au atoms per unit cell, our model forms a bona fide 5x2 atomic structure, which is energetically favored over the…
A silicene-like polymorph of the Si111 7x7 surface is proposed that resolves numerous experimental paradoxes and inconsistencies arising over the past 34 years. An analysis of the three established surface state charge densities from atom…
We report differences in adsorption and reaction energetics for ethylene on Si(001) with respect to different dangling bond configurations induced by hydrogen precoverage as obtained via density functional theory calculations. This can help…
A new silicene-like family of reconstructed surfaces on Si111 are discussed which appears to be a polymorph to the well know family of surface reconstructions best epitomized by the 7x7 surface. Several experimental features are discussed…
We have carried out an ab-initio study of $\alpha$-Sn (111), with the aim of predicting and understanding its structure, reconstructions, and electronic states. We consider a variety of structural possibilities, and optimize them by moving…