Related papers: Composition and reactivity on Pd/Au(111) surface: …
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…
The morphology of epitaxial structures formed in solidification of liquid Au films on the Au(110) surface was studied by molecular dynamics simulation based on a many--body interatomic potential. The (1x2) reconstructed and smooth phase at…
Following the discovery of the Fe-pnictide superconductors, LDA band structure calculations showed that the dominant contributions to the spectral weight near the Fermi energy came from the Fe 3d orbitals. The Fermi surface is characterized…
The studies of electronic and magnetic properties of V-Pc molecule adsorbed onto Au(111) surface are based on ab-initio calculations in the framework of density functional theory. We compute adsorption energies, investigate interaction…
The p-d model which well describes the CuO_2 planes of the high-Tc superconductors is studied by means of the Composite Operator Method (COM). The relevant quasi-particle excitations are represented by composite operators. As a result of…
We calculate the conductance spectra of a Co atom adsorbed on Cu(111), considering the Co $3d$ orbitals within a correlated multiple configurations model interacting through the substrate band with the Co $4s$ orbital, which is treated in a…
Two-dimensional (2D) materials may exhibit intriguing band structure features (e.g., Dirac points), that lay far away from the Fermi level. They are, thus, not usable in applications. The semiconducting 2D material PC6 has two Dirac cones…
Using the plane wave pseudopotential method within the density functional theory with the generalized gradient approximation for exchange and correlation potential, we have calculated adsorption energies (Ead), diffusion barriers and the…
Surface-state mediated interactions between adsorbates on surfaces can be exploited for the fabrication of self-organized nanostructures such as two-dimensional superlattices of adatoms. Using angle-resolved photoemission we provide…
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…
We have examined theoretically the electronic band structure and Fermi surface of tetragonal low-temperature superconductor Bi2Pd. Our main results are that (i) the Pd 4d and Bi 6p states determine the main peculiarities of the…
Atomic and electronic structures of a polar surface of MgO formed on Ag(111) was investigated by using reflection high energy electron diffraction (RHEED), Auger electron spectroscopy, electron energy loss spectroscopy (EELS), and…
Atomic structures of quasi-one-dimensional (1D) character can be grown on semiconductor substrates by metal adsorption. Significant progress concerning study of their 1D character has been achieved recently by condensing noble metal atoms…
The electronic structure of Si(111)-(6x6)Au surface covered with submonolayer amount of Pb is investigated using scanning tunneling spectroscopy. Already in small islands of Pb with thickness of 1 ML Pb$_{(111)}$ and with the diameter of…
The structural profiles and electronic properties of pentacene (C$_{22}$H$_{14}$) multilayers on Ag(111) surface has been studied within the density functional theory (DFT) framework. We have performed first-principle total energy…
The possibility of modifying the work function of electrodes is important for optimizing the energy barriers for charge-injection (extraction) at the interface to an organic material. In this study, we perform density-functional-theory…
We present a method for density-functional modeling of metallic overlayers grown on metallic supports. It offers a tool to study nanostructures and combines the power of self-consistent pseudopotential calculations with the simplicity of a…
Results of recent density functional theory calculations for alkali metal adsorbates on close-packed metal surfaces are discussed. Single adatoms on the (111) surface of Al and Cu are studied with the self-consistent surface Green-function…
We present a variable temperature Scanning Tunneling Microscopy and Spectroscopy (STM and STS) study of the Si(553)-Au atomic chain reconstruction. This quasi one-dimensional (1D) system undergoes at least two charge density wave (CDW)…
The 2D layer Green function scattering method is used to calculate the energy of surface states and resonances at Gamma-bar for Al(111) for both below and above the vacuum level. The surface barrier potential is represented by an empirical…