Tailoring exchange interactions in engineered nanostructures: Ab initio study

We present a novel approach to spin manipulation in atomic-scale nanostructures. Our ab initio calculations clearly demonstrate that it is possible to tune magnetic properties of sub-nanometer structures by adjusting the geometry of the system. By the example of two surface-based systems we demonstrate that (i) the magnetic moment of a single adatom coupled to a buried magnetic Co layer can be stabilized in either a ferromagnetic or an antiferromagnetic configuration depending on the spacer thickness. It is found that a buried Co layer has a profound effect on the exchange interaction between two magnetic impurities on the surface. (ii) The exchange interaction between magnetic adatoms can be manipulated by introducing artificial nonmagnetic Cu chains to link them.Comment: 4 pages, submitted to PR

ESR studies of the slow tumbling of vanadyl spin probes in nematic liquid crystals

ESR line shapes that are appropriate for slowly tumbling vanadyl spin probes in viscous nematic liquid crystals were calculated by the stochastic Liouville method. Because of the symmetry possessed by vanadyl, the analysis and interpretation of these line shapes was simplified considerably. Spectral line shapes agreed well with experimental spectra of VOAcAc in the nematic liquid crystal Phase V and BEPC. Deviations from Brownian rotational diffusion were noted. A slowly fluctuating torque analysis yielded good agreement with the experimental spectra

Spatially Dispersionless, Unconditionally Stable FC–AD Solvers for Variable-Coefficient PDEs

We present fast, spatially dispersionless and unconditionally stable high-order solvers for partial differential equations (PDEs) with variable coefficients in general smooth domains. Our solvers, which are based on (i) A certain “Fourier continuation” (FC) method for the resolution of the Gibbs phenomenon on equi-spaced Cartesian grids, together with (ii) A new, preconditioned, FC-based solver for two-point boundary value problems for variable-coefficient Ordinary Differential Equations, and (iii) An Alternating Direction strategy, generalize significantly a class of FC-based solvers introduced recently for constant-coefficient PDEs. The present algorithms, which are applicable, with high-order accuracy, to variable-coefficient elliptic, parabolic and hyperbolic PDEs in general domains with smooth boundaries, are unconditionally stable, do not suffer from spatial numerical dispersion, and they run at Fast Fourier Transform speeds. The accuracy, efficiency and overall capabilities of our methods are demonstrated by means of applications to challenging problems of diffusion and wave propagation in heterogeneous media

Windowed Green function method for the Helmholtz equation in the presence of multiply layered media

This paper presents a new methodology for the solution of problems of two- and three-dimensional acoustic scattering (and, in particular, two-dimensional electromagnetic scattering) by obstacles and defects in the presence of an arbitrary number of penetrable layers. Relying on the use of certain slow-rise windowing functions, the proposed windowed Green function approach efficiently evaluates oscillatory integrals over unbounded domains, with high accuracy, without recourse to the highly expensive Sommerfeld integrals that have typically been used to account for the effect of underlying planar multilayer structures. The proposed methodology, whose theoretical basis was presented in the recent contribution (Bruno et al. 2016 SIAM J. Appl. Math. 76, 1871–1898. (doi:10.1137/15M1033782)), is fast, accurate, flexible and easy to implement. Our numerical experiments demonstrate that the numerical errors resulting from the proposed approach decrease faster than any negative power of the window size. In a number of examples considered in this paper, the proposed method is up to thousands of times faster, for a given accuracy, than corresponding methods based on the use of Sommerfeld integrals

Tailoring exchange interactions in engineered nanostructures: Ab initio study

We present a novel approach to spin manipulation in atomic-scale nanostructures. Our ab initio calculations clearly demonstrate that it is possible to tune magnetic properties of sub-nanometer structures by adjusting the geometry of the system. By the example of two surface-based systems we demonstrate that (i) the magnetic moment of a single adatom coupled to a buried magnetic Co layer can be stabilized in either a ferromagnetic or an antiferromagnetic configuration depending on the spacer thickness. It is found that a buried Co layer has a profound effect on the exchange interaction between two magnetic impurities on the surface. (ii) The exchange interaction between magnetic adatoms can be manipulated by introducing artificial nonmagnetic Cu chains to link them.Comment: 4 pages, submitted to PR

Use of high-intensity data to define large river management units: A case study on the lower Waikato River, New Zealand

The importance of environmental heterogeneity in lotic ecosystems is well recognised in river management, and continues to underpin studies of hierarchical patch dynamics, geomorphology and landscape ecology. We evaluated how physical characteristics and water chemistry measurements at high spatiotemporal resolution define channel units of potential ecological importance along 134 km of the lower Waikato River in North Island, New Zealand. We used multivariate hierarchical clustering to classify river reaches in an a priori unstructured manner based on (i) high-frequency, along-river water quality measurements collected in four seasons and (ii) river channel morphology data resolved from aerial photos for 1-km long reaches. Patterns of channel character were shaped by the depth and lateral complexity of constituent river reaches, while water quality patterns were represented by differences in clarity, chlorophyll fluorescence and specific conductance driven by tributary inflows in the mid-section of the river and tidal cycles in the lower section. Management units defined by physical characteristics or water quality did not necessarily align with boundaries typically reflecting clinal processes (e.g. tidal influence) or geomorphic, network or anthropogenic discontinuities. The results highlight the dynamic spatial and temporal properties of large rivers and the need to define clear objectives when deriving spatial units for management and research. Given that actions and targets for physical channel and water quality management may differ, the spatial extent identified for each of these does not necessarily need to directly coincide, although both should be considered in decision making and experimental design