Ground state magnetic properties of ultrathin fcc Fe and Co films on Cu(001) surfaces

The oxidation characteristics of silicon implanted with a low dose of nitrogen (1–3×10¹⁵cm^–2) have been studied for dry oxidation conditions at 1020°C. The wafers were subjected to a pre-oxidation annealing. Complete inhibition of the oxide growth occurs in the initial stage of oxidation, while the oxidation rate for prolonged oxidation is identical to that for pure silicon. The oxidation resistance increases with the implantation dose. The resistance is attributed to the formation of a nitrogen-rich surface film during annealing. This layer, which consists of only a few monolayers, is presumably composed of oxynitride. The electrical characteristics of MOS capacitors formed on implanted wafers show that the interface state density is not significantly increased by the low-dose N implantation.     

Ground state magnetic moments of212,213Bi

The magnetic dipole moments of²¹²Bi and²¹³Bi have been measured and the results are interpreted within the framework of the shell model.     

Ground state energy of dilute magnetic alloys

The ground state energy of dilute magnetic alloys as described by thes-d-exchange Hamiltonian is calculated within the Nagaoka-Suhl theory. For integral impurity spinS it is shown that for positive coupling constantγ the energy is a holomorphic function ofγ. For negative coupling one obtains an additional singular contribution of the form (?1) ^s?1 e ^1/γ (γ<0). As this changes sign for different integral s-values, the interpretation of the singular part as a binding energy suggested previously does no longer hold. For half integral spin the energy is a singular function for bothγ>0. The singularities are not as elementary as in the case of integral spinS, but are rather related to those of the exponential integral function. In particular, forγ>0 the origin (γ=0) is a branch point. Earlier variational calculations are compared with our new results.     

Kondo state of Co impurities at noble metal surfaces

We use scanning tunneling microscopy and spectroscopy to study the properties of magnetic Co adatoms on noble metal surfaces at 6 K. Due to spin-flip scattering of the substrate electrons at the impurity the many-body Kondo state forms. This state is characterized by an energy, the Kondo temperature T_K. We measure T_K of adatom systems and a resonant scattering phase shift locally and are thus able to discuss the coupling of the Co adatom to the metal electronic system. From the resonant scattering phase shift of the surface-state electrons scattering off a Co adatom on Ag(111), we find that the coupling to the surface state is rather weak. On the other hand, increasing the number of nearest neighbor substrate atoms increases the coupling of a Co adatom to the host metal and increases T_K. This shows the dominant character of the coupling of the Co atom to the bulk states of the substrate crystal. PACS 72.10.Fk; 68.37,Ef; 72.15.Qm     

Interaction and local magnetic moments of metal phthalocyanine and tetraphenylporphyrin molecules on noble metal surfaces

In order to understand the Kondo effect observed in molecular systems, first-principles calculations have been widely used to predict the ground state properties of molecules on metal substrates. In this work, the interaction and the local magnetic moments of magnetic molecules （3d-metal phthalocyanine and tetraphenylporphyrin molecules） on noble metal surfaces are investigated based on the density functional theory. The calculation results show that the dz2 orbital of the transition metal atom of the molecule plays a dominant role in the molecule-surface interaction and the adsorption energy exhibits a simple declining trend as the adsorption distance increases. In addition, the Au（111） surface generally has a weak interaction with the adsorbed molecule compared with the Cu（ll 1） surface and thus serves as a better candidate substrate for studying the Kondo effect. The relation between the local magnetic moment and the Coulomb interaction U is examined by carrying out the GGA＋U calculation according to Dudarev＇s scheme. We find that the Coulomb interaction is essential for estimating the local magnetic moment in molecule-surface systems, and we suggest that the reference values of parameter U are 2 eV for Fe and 2-3 eV for Co.     

Tracer diffusion of dimers on correlated heterogeneous surfaces

The diffusion of a single dimer adsorbed on highly correlated heterogeneous substrates is studied through Monte Carlo simulations. The topography has been characterized by patches of weak and strong adsorbing sites, arranged in a chessboard-like ordered structure. The time behavior of the mean-square displacement of the dimer is analyzed for different temperatures and patch size. Based on this analysis, a possible method for the characterization of the correlated heterogeneous topography from dimer diffusion measurements is discussed.     

Ground state spin local magnetic moments of deposited Fe clusters

By using the d band model within the Hartree-Fock approximation, we calculate the magnetic ground state of free and deposited Fe_N clusters (N≤30). Fe bcc and Cu fcc (100) monolayers are used as models for the deposition. A comparison between the two kinds of deposition is done. As physically expected, the more is the hybridization of a cluster with the substrate monolayer, the more is the change in its magnetic state when it is deposited. The sites of the cluster, which interact in a collective way with the substrate, are the most susceptible to change their spin local magnetic moments, when the cluster is deposited. In addition, we determined the range of the magnetic interaction of the cluster over the substrate using the obtained results.     

Ground state and lowest eigenvalue of the Laplacian for non-compact hyperbolic surfaces

LetM be a complete Riemannian surface with constant curvature –1, infinite volume, and a finitely generated fundamental group. Denote by (M) the lowest eigenvalue of the Laplacian onM, and let _M be the associated eigenfunction. We estimate the size of (M) and the shape of _M by a finite procedure which has an electrical circuit analogue. Using the Margulis lemma, we decomposeM into its thick and thin parts. On the compact thick components, we show that _M varies from a constant value by no more thanO( ). The estimate for (M) is calculable in terms of the topology ofM and the lengths of short geodesics ofM. An analogous theorem of the compact case was treated in [SWY].     

Potassium-doped FePc thin-film on metal surfaces: observation of different empty state occupation

Iron-Phthalocyanine molecules deposited on the Cu(119) vicinal surface form molecular chains along the vicinal surface steps, as deduced by the low-energy electron diffraction (LEED) reconstruction pattern. The work-function lowers at the FePc single-layer completion, due to the formation of an interface dipole. Further FePc deposition induces a different growth morphology, as suggested by the slope discontinuity in the work function variation. Upon depositing potassium onto the FePc thin-film prepared on Cu(119), the K-injected electrons fill up the Fe-d-associated and ligand-π-related orbitals, as observed by means of high-resolution ultraviolet photoelectron spectroscopy.     

Ground state baryon magnetic moments and nucleon axial vector coupling

Ground-state baryon magnetic moments and nucleon axial vector coupling are calculated usingqcd inspired configuration mixing and relativistic corrections. Unlike earlier attempts, we incorporate a natural mass scale for quarks, taken as one third the nucleon mass for up and down quarks, and the strange quark mass suggested by the Lipkin’s sum rule. In the parameter-free non-relativistic limit, we find a fairly good fit, which improves upon including relativistic corrections.     

Ground state of finite arrays of magnetic dots in the presence of an external magnetic field

The ground state of an array of magnetic particles (magnetic dots), which are ordered in a square 2D lattice and whose magnetic moment is perpendicular to the lattice plane, in the presence of an external magnetic field has been analyzed. Such a model is applicable for sufficiently small dots with perpendicular anisotropy that are in a single-domain state and for dots in a strongly inhomogeneous vortex state whose magnetic moment is determined by the vortex core. For the magnetic field perpendicular to the system plane, the entire set of the states has been analyzed from the chessboard antiferromagnetic order of magnetic moments in low fields to the saturated state of the system with the parallel orientations of the magnetic moments of all dots in strong fields. In the presence of the border, the destruction of the chessboard order first occurs at the edges of the system, then near the extended sections of the surface, and finally expands over the entire interior of the array. The critical field at which this simplest state is destroyed is much more weakly than the value characteristic of the ideal infinite system. In contrast to this scenario, the destruction of the saturated state with decreasing field always begins far from the borders. Despite such different behaviors, the magnetic structure in the intermediate range of fields that is obtained with both increasing and decreasing field for finite arrays strongly differs from that characteristic of the ideal infinite system. The role of simple stacking faults of the magnetic dot lattice (such as single vacancies or their clusters) in the remagnetization of the system has been analyzed. The presence of such faults is shown to give rise to the appearance of local destructions of the chessboard antiferromagnetic order at fields that are much weaker than those for an ideal lattice.     

Effect of very high pressure on the magnetic state of transition metal compounds

By simultaneously combining the methods of X-ray diffraction for structural phase transitions and EOS measurements, ⁵⁷Fe Mössbauer spectroscopy as a site-sensitive probe, and resistivity measurements for studying insulating-metal transitions, we are able to study the effect of extreme pressures and at varying temperature on magnetic and electronic properties of transition metal compounds. Studies are carried out with specially tailored diamond anvils and diamond anvil cells, reaching pressures beyond 100?GPa. From our studies, we can investigate the most basic phenomenon of the quantum effect of magnetism in insulating antiferromagnets, the Mott insulators, such as high to low spin crossovers, quenching of the magnetic moments' orbital term, and the collapse of the Mott–Hubbard state. Examples of these phenomena will be given in cases of ferrous and ferric oxides, ferrous-halides and the rare-earth iron perovskites.     

Substrate effects on the magnetic ground state of 3d transition metal chains

We investigate the electronic and magnetic properties of linear chains of 3d atoms, namely Cr and Mn, supported on a monolayer of copper nitride on Cu(1 0 0) using first principles LSDA calculations. Based on these results, we also calculate the intrachain magnetic coupling by means of an effective Heisenberg model. We obtain that, the sp occupation of the chains, the chemical environment and the lattice relaxation determine the magnetic properties of the investigated nanochains.     

Hydrogen adsorption on metal surfaces

Extensive calculations of the ground state properties of hydrogen chemisorbed on transition metal surfaces are presented. The calculations are performed using the effective medium theory. The results for the chemisorption energies on all the 3d, 4d and 5d metals presented are in good agreement with experiment. The trends along a particular row are shown to be dominated by the degree of filling of the d band. The full adiabatic potential energy surface is presented for a number of experimentally interesting systems, including H/Ni(111), H/Ni(110), H/W(100) and H/W(110). Equilibrium sites, bond lengths, vibrational frequencies and surface diffusion energies are deduced and compared with experiment. Again, agreement is good. The surface and adsorbate parameters determining those observables are discussed. It is shown that a simple canonical relationship exists between the perpendicular vibrational frequency and the metal-hydrogen bond length. This formulation, which is not based on pair potentials, should be useful as a first estimate of bond lengths from measured vibrational data.     

Hydrogen chemisorption on metal surfaces

The adsorption of H atoms on metal (jellium) surfaces has been investigated using linear response theory within the density functional formalism. The adsorbate is represented initially by a 1S orbital on the H atom, which perturbs the jellium surface and indirectly the adsorbate itself. The interaction energy curves, atomic binding energies, induced dipole moments, chemical shifts associated with the adsorbate, and vibrational excitation energies at the equilibrium internuclear separation have been calculated for a single H atom chemisorbed on metal surfaces. The sum of the atomic binding energy and the ionization potential of the H 1S level may be regarded as the initial state energy in the case of photoemission from the chemisorbed H. The rather satisfactory overall agreement between the theory and the experimental results for binding energies, vibrational excitation energies, and dipole moments suggests that this simple formalism could also have useful applications in more complicated chemisorbed systems.