Single 3dd transition metal atoms on multi-layer graphene systems: electronic configurations, bonding mechanisms and role of the substrate

The electronic configurations of Fe, Co, Ni, and Cu adatoms on graphene and graphite have been studied by x-ray magnetic circular dichroism and charge transfer multiplet theory. A delicate interplay between long-range interactions and local chemical bonding is found to influence the adatom equilibrium distance and magnetic moment. The results for Fe and Co are consistent with purely physisorbed species having, however, different 3$d$-shell occupancies on graphene and graphite ($d^{n+1}$ and $d^n$, respectively). On the other hand, for the late 3$d$ metals Ni and Cu a trend towards chemisorption is found, which strongly quenches the magnetic moment on both substrates.Comment: 7 pages, 4 figure

Finite-temperature magnetism of Fex_xPd1−x_{1-x} and Cox_xPt1−x_{1-x} alloys

The finite-temperature magnetic properties of Fe$_x$Pd$_{1-x}$ and Co$_x$Pt$_{1-x}$ alloys have been investigated. It is shown that the temperature-dependent magnetic behaviour of alloys, composed of originally magnetic and non-magnetic elements, cannot be described properly unless the coupling between magnetic moments at magnetic atoms (Fe,Co) mediated through the interactions with induced magnetic moments of non-magnetic atoms (Pd,Pt) is included. A scheme for the calculation of the Curie temperature ($T_C$) for this type of systems is presented which is based on the extended Heisenberg Hamiltonian with the appropriate exchange parameters $J_{ij}$ obtained from {\em ab-initio} electronic structure calculations. Within the present study the KKR Green's function method has been used to calculate the $J_{ij}$ parameters. A comparison of the obtained Curie temperatures for Fe$_x$Pd$_{1-x}$ and Co$_x$Pt$_{1-x}$ alloys with experimental data shows rather good agreement.Comment: 10 pages, 12 figure

Visualizing landscapes of the superconducting gap in heterogeneous superconductor thin films: geometric influences on proximity effects

The proximity effect is a central feature of superconducting junctions as it underlies many important applications in devices and can be exploited in the design of new systems with novel quantum functionality. Recently, exotic proximity effects have been observed in various systems, such as superconductor-metallic nanowires and graphene-superconductor structures. However, it is still not clear how superconducting order propagates spatially in a heterogeneous superconductor system. Here we report intriguing influences of junction geometry on the proximity effect for a 2D heterogeneous superconductor system comprised of 2D superconducting islands on top of a surface metal. Depending on the local geometry, the superconducting gap induced in the surface metal region can either be confined to the boundary of the superconductor, in which the gap decays within a short distance (~ 15 nm), or can be observed nearly uniformly over a distance of many coherence lengths due to non-local proximity effects.Comment: 17 pages, 4 figure

Microscopic self-consistent theory of Josephson junctions including dynamical electron correlations

We formulate a fully self-consistent, microscopic model to study the retardation and correlation effects of the barrier within a Josephson junction. The junction is described by a series of planes, with electronic correlation included through a local self energy for each plane. We calculate current-phase relationships for various junctions, which include non-magnetic impurities in the barrier region, or an interfacial scattering potential. Our results indicate that the linear response of the supercurrent to phase across the barrier region is a good, but not exact indicator of the critical current. Our calculations of the local density of states show the current-carrying Andreev bound states and their energy evolution with the phase difference across the junction. We calculate the figure of merit for a Josephson junction, which is the product of the critical current, Ic, and the normal state resistance, R(N), for junctions with different barrier materials. The normal state resistance is calculated using the Kubo formula, for a system with zero current flow and no superconducting order. Semiclassical calculations would predict that these two quantities are determined by the transmission probabilities of electrons in such a way that the product is constant for a given superconductor at fixed temperature. Our self-consistent solutions for different types of barrier indicate that this is not the case. We suggest some forms of barrier which could increase the Ic.R(N) product, and hence improve the frequency response of a Josephson device.Comment: 46 pages, 21 figure

Proximity effect, quasiparticle transport, and local magnetic moment in ferromagnet-d-wave superconductor junctions

The proximity effect, quasiparticle transport, and local magnetic moment in ferromagnet--d-wave superconductor junctions with {110}-oriented interface are studied by solving self-consistently the Bogoliubov-de Gennes equations within an extended Hubbard model. It is found that the proximity induced order parameter oscillates in the ferromagnetic region. The modulation period is shortened with the increased exchange field while the oscillation amplitude is depressed by the interfacial scattering. With the determined superconducting energy gap, a transfer matrix method is proposed to compute the subgap conductance within a scattering approach. Many novel features including the zero-bias conductance dip and splitting are exhibited with appropriate values of the exchange field and interfacial scattering strength. The conductance spectrum can be influenced seriously by the spin-flip interfacial scattering. In addition, a sizable local magnetic moment near the {110}-oriented surface of the d-wave superconductor is discussed.Comment: 10 pages, 16 ps-figures, to appear in Phys. Rev.

Zn K edge and O K edge x-ray absorption spectra of ZnO surfaces: implications for nanorods

Zn K edge and O K edge x-ray absorption near-edge structure (XANES) spectra of ZnO surfaces are calculated. The difference between theoretical XANES for ZnO surfaces and ZnO bulk is then compared to the earlier observed differences between experimental XANES for ZnO nanostructures and ZnO bulk as taken from the literature. It follows from our calculations that the differences between the experimental XANES of bulk ZnO and nanocrystalline ZnO is not due to the enhanced role of the surfaces in nanostructures. Rather, the difference in XANES has to reflect differences in the local geometry around the photoabsorbing sites. The dependence of XANES of ZnO surfaces on the polarization of the incoming radiation is also investigated theoretically and found to be similar as in the bulk

Electronic structure effects on B K-edge XANES of minerals

In order to assess the usability of X-ray absorption near-edge structure (XANES) for studying the structure of BOn-containing materials, the dependence of theoretical XANES at the B K-edge on the way the scattering potential is constructed is investigated. Real-space multiple-scattering calculations are performed for self-consistent and non-self-consistent potentials and for different ways of dealing with the core hole. It is found that in order to reproduce the principal XANES features it is sufficient to use a non-self-consistent potential with a relaxed and screened core hole. Employing theoretical modelling of XANES for studying the structure of boron-containing glasses is thus possible. The core hole affects the spectrum significantly, especially in the pre-edge region. In contrast to minerals, B K-edge XANES of BPO4 can be reproduced only if a self-consistent potential is employed. (C) 2010 International Union of Crystallography Printed in Singapore - all rights reserve