SrTiO3(001)(2x1) reconstructions: First-principles calculations of surface energy and atomic structure compared with scanning tunneling microscopy images

(1x1) and (2x1) reconstructions of the (001) SrTiO3 surface were studied using the first-principles full-potential linear muffin-tin orbital method. Surface energies were calculated as a function of TiO2 chemical potential, oxygen partial pressure and temperature. The (1x1) unreconstructed surfaces were found to be energetically stable for many of the conditions considered. Under conditions of very low oxygen partial pressure the (2x1) Ti2O3 reconstruction [Martin R. Castell, Surf. Sci. 505, 1 (2002)] is stable. The question as to why STM images of the (1x1) surfaces have not been obtained was addressed by calculating charge densities for each surface. These suggest that the (2x1) reconstructions would be easier to image than the (1x1) surfaces. The possibility that the presence of oxygen vacancies would destabilise the (1x1) surfaces was also investigated. If the (1x1) surfaces are unstable then there exists the further possibility that the (2x1) DL-TiO2 reconstruction [Natasha Erdman Nature (London) 419, 55 (2002)] is stable in a TiO2-rich environment and for p(O2)>10(-18) atm.

Spin asymmetries in spatially resolved processes of ionization of heavy atoms by relativistic electrons

The triple-differential cross section for ionization of a heavy atom is shown to depend on the spin of the incident electron even if this is polarized entirely parallel or antiparallel to its direction of propagation, the atom is unpolarized, and the spins of the ejected electrons are not resolved. Quantitative predictions for the spin asymmetry are presented in a relativistic distorted-wave Born approximation. Simple physical models are introduced to understand both these results and further symmetry properties involving the reversal of a spatial momentum component also.

Quantum-state transfer in imperfect artificial spin networks

High-fidelity quantum computation and quantum state transfer are possible in short spin chains. We exploit a system based on a dispersive qubit-boson interaction to mimic XY coupling. In this model, the usually assumed nearest-neighbor coupling is no longer valid: all the qubits are mutually coupled. We analyze the performances of our model for quantum state transfer showing how preengineered coupling rates allow for nearly optimal state transfer. We address a setup of superconducting qubits coupled to a microstrip cavity in which our analysis may be applied.

Surface plasmon polariton propagation length: A direct comparison using photon scanning tunneling microscopy and attenuated total reflection

The propagation of surface plasmon polaritons (SPP's) is studied using a photon scanning tunneling microscope (PSTM) and conventional attenuated total reflection (ATR). The PSTM experiment uses localized (focused beam) launching or SPP's at a wavelength of 632.8 nm. Propagation of the SPP is observed as an exponentially decaying tail beyond the launch site acid the 1/e propagation length is measured directly for a series of Ag films of different thicknesses. The ATR measurements are used to characterize the thin film optical and thickness parameters, revealing, notably, the presence of a contaminating adlayer of Ag2S of typical dielectric function, 8.7 + i2.7, and thickness 1-2 nm. Values of the SPP propagation length, based on the ATR- derived film parameters used in the four-media implicit SPP dispersion relation, show very good agreement with those based on the PSTM images for the case of undercoupled or optimally coupled SPP modes. The observed propagation lengths are quantitatively analyzed taking explicit account of additional intrinsic damping due to the growth of the Ag2S layer and of reradiation of the SPP back into the prism outside the launch site. Finally, the PSTM images show excellent SPP beam confinement in the original propagation direction.

Light tunneling via resonant surface plasmon polariton states and the enhanced transmission of periodically nanostructured metal films: An analytical study

An analytical treatment of optical transmission through periodically nanosructured metal films capable of supporting surface-plasmon polaritons is presented. The optical properties of such metal films are governed by surface polariton behavior in a periodic surface structure forming a surface polaritonic crystal. Due to different configurations of the electromagnetic field of surface polariton modes, only states of even Brillouin zones are responsible for the optical transmission enhancement at normal incidence. The transmission enhancement is related to photon tunneling via resonant states of surface polariton Bloch modes in which the energy buildup takes place. Surface polariton states of at least one of the film interfaces contribute to the transmission resonance which occurs due to tunnel coupling between photons and surface polaritons on the opposite interfaces. Under double-resonance conditions, resonant tunneling between surface polariton states of both interfaces is achieved, which leads to further enhancement of the transmission efficiency. The double-resonance conditions occur not only in the case of a film in symmetric environment but can also be engineered for a film on a substrate. Light tunneling via surface polariton states can take place directly through a structured metal film and does not necessarily require holes in a film.

Single-photon tunneling via localized surface plasmons

Strong evidence of a single-photon tunneling effect, a direct analog of single-electron tunneling, has been obtained in the measurements of light tunneling through individual subwavelength pinholes in a gold film covered with a layer of polydiacetylene. The transmission of some pinholes reached saturation because of the optical nonlinearity of polydiacetylene at a very low light intensity of a few thousand photons per second. This result is explained theoretically in terms of a "photon blockade," similar to the Coulomb blockade phenomenon observed in single-electron tunneling experiments. Single-photon tunneling may find applications in the fields of quantum communication and information processing.

Independent particle descriptions of tunneling using the many-body quantum transport approach

Currents across thin insulators are commonly taken as single electrons moving across classically forbidden regions; this independent particle picture is well-known to describe most tunneling phenomena. Examining quantum transport from a different perspective, i.e., by explicit treatment of electron-electron interactions, we evaluate different single particle approximations with specific application to tunneling in metal-molecule-metal junctions. We find maximizing the overlap of a Slater determinant composed of single-particle states to the many-body current-carrying state is more important than energy minimization for defining single-particle approximations in a system with open boundary conditions. Thus the most suitable single particle effective potential is not one commonly in use by electronic structure methods, such as the Hartree-Fock or Kohn-Sham approximations.

On the generation of metal clusters with the electrochemical scanning tunneling microscope

In the present work we consider two aspects of the deposition of metal clusters on an electrode surface. The formation of such clusters with the tip of a scanning tunneling microscope is simulated by atom dynamics. Subsequently the stability of these clusters is investigated by Monte Carlo simulations in a grand-canonical ensemble. In particular, the following systems were considered explicitly: Pd clusters on Au(111), Cu on Au(111), Ag on Au(111), Pb on Au(111) and Cu on Ag(111). The analysis of the results obtained for the different systems leads to the conclusion that optimal systems for nanostructuring are those where the metals participating have similar cohesive energies and negative heats of alloy formation. In this respect, the system Cu-Pd(111) is predicted as a good candidate for the formation of stable clusters. (c) 2005 Elsevier B.V. All rights reserved.

Current-driven magnetic rearrangements in spin-polarized point contacts

A method for investigating the dynamics of atomic magnetic moments in current-carrying magnetic point contacts under bias is presented. This combines the nonequilibrium Green's function (NEGF) method for evaluating the current and the charge density with a description of the dynamics of the magnetization in terms of quasistatic thermally activated transitions between stationary configurations. This method is then implemented in a tight-binding (TB) model with parameters chosen to simulate the main features of the electronic structures of magnetic transition metals. We investigate the domain wall (DW) migration in magnetic monoatomic chains sandwiched between magnetic leads, and for realistic parameters find that collinear arrangement of the magnetic moments of the chain is always favorable. Several stationary magnetic configurations are identified, corresponding to a different number of Bloch walls in the chain and to a different current. The relative stability of these configurations depends on the geometrical details of the junction and on the bias; however, we predict transitions between different configurations with activation barriers of the order of a few tens of meV. Since different magnetic configurations are associated with different resistances, this suggests an intrinsic random telegraph noise at microwave frequencies in the I-V curves of magnetic atomic point contacts at room temperature. Finally, we investigate whether or not current-induced torques are conservative.

Magnetomechanical interplay in spin-polarized point contacts

We investigate the interplay between magnetic and structural dynamics in ferromagnetic atomic point contacts. In particular, we look at the effect of the atomic relaxation on the energy barrier for magnetic domain wall migration and, reversely, at the effect of the magnetic state on the mechanical forces and structural relaxation. We observe changes of the barrier height due to the atomic relaxation up to 200%, suggesting a very strong coupling between the structural and the magnetic degrees of freedom. The reverse interplay is weak; i.e., the magnetic state has little effect on the structural relaxation at equilibrium or under nonequilibrium, current-carrying conditions.