Related papers: Long-range electronic interactions between adatoms…
Based on the experimental observation, that only the close vicinity of a magnetic impurity at metal surfaces determines its Kondo behaviour, we introduce a simple model which explains the Kondo temperatures observed for cobalt adatoms at…
Theory of long-range interactions between an atom in its ground S state and a linear molecule in a degenerate state with a non-zero projection of the electronic orbital angular momentum is presented. It is shown how the long-range…
Using density functional theory, we investigate the electronic and magnetic properties of $3d$ transition-metal adatoms adsorbed on a monolayer of Mn on W(110). Mn/W(110) has a noncollinear cycloidal spin-spiral ground state with an angle…
The strong Coulomb correlations effects in the electronic structure of magnetic Co adatom on the Pt(111) surface have been investigated. Using a realistic five d-orbital impurity Anderson model at low temperatures with parameters determined…
Spin excitations in atomic-scale nanostructures have been investigated with inelastic scanning tunneling spectroscopy, sometimes with conflicting results. In this work we present a theoretical viewpoint on a recent experimental controversy…
Individual nuclear spin states can have very long lifetimes and could be useful as qubits. Progress in this direction was achieved on MgO/Ag(001) via detection of the hyperfine interaction (HFI) of Fe, Ti and Cu adatoms using scanning…
Dispersion coefficients between the alkali metal atoms (Li-Rb) and alkaline-earth metal atoms (Be-Sr) are evaluated using matrix elements computed from frozen core configuration interaction calculations. Besides dispersion coefficients with…
We investigate the dynamics of Fe adatoms and dimers deposited on the Cu(111) metallic surface in the presence of spin-orbit coupling, within time-dependent density functional theory. The \textit{ab initio} results provide…
We measured a spin polarization above a Pt (111) surface in the vicinity of a Co nanostripe by spin-polarized scanning tunneling spectroscopy. The spin polarization is exponentially decaying away from the Pt/Co interface and is detectable…
We report the discovery of a metal adatom induced corrugation of Cu(001) as probed by atom beam scattering (ABS). At Pb or Bi coverages of 0.05 (fraction of Cu layer), and while a (1$\times$1) LEED pattern is still observed, the ABS…
By combining interface-sensitive non-linear magneto-optical experiments with femtosecond time resolution and ab-initio time-dependent density functional theory, we show that optically excited spin dynamics at Co/Cu(001) interfaces proceeds…
Magnetic adatoms on a superconducting substrate undergo a quantum phase transition as their exchange coupling to the conduction electrons increases. For quantum spins, this transition is accompanied by screening of the adatom spin. Here, we…
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 revisit the theory of the Kondo effect observed by a scanning-tunneling microscope (STM) for transition-metal atoms (TMAs) on noble-metal surfaces, including $d$ and $s$ orbitals of the TMA, surface and bulk conduction states of the…
We study the electronic structure of the Re(0001) surface by means of ab-initio techniques based on the Fully Relativistic (FR) Density Functional Theory (DFT) and the Projector Augmented-Wave (PAW) method. We identify the main surface…
We investigate to what extent the magnetic properties of deposited nanostructures can be influenced by selecting as a support different surfaces of the same substrate material. Fully relativistic ab initio calculations were performed for Co…
We study the role of static and dynamical Coulomb correlation effects on the electronic and magnetic properties of individual Mn, Fe and Co adatoms deposited on the CuN surface. For these purposes, we construct a realistic Anderson model,…
Chemisorption of CO on the stepped Cu(211) surface is studied within ab-initio density functional theory (DFT) and scanning tunneling microscopy (STM) imaging as well as manipulation experiments. Theoretically we focus on the experimentally…
Co single atom junctions on copper surfaces are studied by scanning tunneling microscopy and ab-initio calculations. The Kondo temperature of single cobalt atoms on the Cu(111) surface has been measured at various tip-sample distances…
Understanding CO electro-oxidation is crucial towards designing catalysts for electrochemically oxidizing complex organic molecules. Earth-abundant Copper (Cu) has recently been demonstrated to exhibit high alkaline CO electro-oxidation…