The importance of electron-electron interactions in the RKKY coupling in graphene

We show that the carrier-mediated exchange interaction, the so-called RKKY coupling, between two magnetic impurity moments in graphene is significantly modified in the presence of electron-electron interactions. Using the mean-field approximation of the Hubbard-$U$ model we show that the $(1+\cos(2{\bf k}_D\cdot {\bf R})$-oscillations present in the bulk for non-interacting electrons disappear and the power-law decay becomes more long ranged with increasing electron interactions. In zigzag graphene nanoribbons the effects are even larger with any finite $U$ rendering the long-distance RKKY coupling distance independent. Comparing our mean-field results with first-principles results we also extract a surprisingly large value of $U$ indicating that graphene is very close to an antiferromagnetic instability.Comment: 4 pages, 3 figure

Realizing Colloidal Artificial Ice on Arrays of Optical Traps

We demonstrate how a colloidal version of artificial ice can be realized on optical trap lattices. Using numerical simulations, we show that this system obeys the ice rules and that for strong colloid-colloid interactions, an ordered ground state appears. We show that the ice rule ordering can occur for systems with as few as twenty-four traps and that the ordering transition can be observed at constant temperature by varying the barrier strength of the traps.Comment: 4 pages, 3 postscript figures; version to appear in Phys. Rev. Let

Ground state of two unlike charged colloids: An analogy with ionic bonding

In this letter, we study the ground state of two spherical macroions of identical radius, but asymmetric bare charge ((Q_{A}>Q_{B})). Electroneutrality of the system is insured by the presence of the surrounding divalent counterions. Using Molecular Dynamics simulations within the framework of the primitive model, we show that the ground state of such a system consists of an overcharged and an undercharged colloid. For a given macroion separation the stability of these ionized-like states is a function of the difference ((\sqrt{N_{A}}-\sqrt{N_{B}})) of neutralizing counterions (N_{A}) and (N_{B}). Furthermore the degree of ionization, or equivalently, the degree of overcharging, is also governed by the distance separation of the macroions. The natural analogy with ionic bonding is briefly discussed.Comment: published versio

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence the electrostatic potential has to be found by solving the generalized Poisson and the Poisson-Boltzmann equation for neutral and ionic solutions, respectively. In the present work solvers for both problems have been developed. A preconditioned conjugate gradient method has been implemented to the generalized Poisson equation and the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations of a ordinary Poisson equation solver. In addition, a self-consistent procedure enables us to solve the non-linear Poisson-Boltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency, and allow for the treatment of different boundary conditions, as for example surface systems. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes

Structural motifs of biomolecules

Biomolecular structures are assemblies of emergent anisotropic building modules such as uniaxial helices or biaxial strands. We provide an approach to understanding a marginally compact phase of matter that is occupied by proteins and DNA. This phase, which is in some respects analogous to the liquid crystal phase for chain molecules, stabilizes a range of shapes that can be obtained by sequence-independent interactions occurring intra- and intermolecularly between polymeric molecules. We present a singularityfree self-interaction for a tube in the continuum limit and show that this results in the tube being positioned in the marginally compact phase. Our work provides a unified framework for understanding the building blocks of biomolecules.Comment: 13 pages, 5 figure

Critical Temperature Tc and Charging Energy Ec between B-B layers of Superconducting diboride materials MgB2 in 3D JJA model

The diboride materials MB2 (M = Mg, Be, Pb, etc.) are discussed on the basis of the 3D Josephson junction array (JJA) model due to Kawabata-Shenoy-Bishop, in terms of the B-B layers in the diborides analogous to the Cu-O ones in the cuprates. We propose a possibility of superconducting materials with the MgB2-type structure which exhibit higher critical temperature Tc over 39K of MgB2. We point out a role of interstitial ionic atoms (e.g., Mg in MgB2) as capacitors between the B-B layers, which reduce the charging coupling energy in JJA.Comment: 3 pages, 1 figure included; to be published in J. Phys. Soc. Jpn. 70, No.10 (2001

Density-functional theory investigation of oxygen adsorption at Pd(11N)(N=3,5,7) vicinal surfaces

We present a density-functional theory study addressing the on-surface adsorption of oxygen at the Pd(11N) (N =3,5,7) vicinal surfaces, which exhibit (111) steps and (100) terraces of increasing width. We find the binding to be predominantly governed by the local coordination at the adsorption site. This leads to very similar bonding properties at the threefold step sites of all three vicinal surfaces, while the binding at the central fourfold hollow site in the four atomic row terrace of Pd(117) is already very little disturbed by the presence of the neighboring steps.Comment: 9 pages including 4 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.htm

Winter precipitation trends for two selected European regions over the last 500 years and their possible dynamical background

Summary: We analyse winter (DJF) precipitation over the last 500 years on trends using a spatially and temporally highly resolved gridded multi-proxy reconstruction over European land areas. The trends are detected applying trend matrices, and the significance is assessed with the Mann-Kendall-trend test. Results are presented for southwestern Norway and southern Spain/northern Morocco, two regions that show high reconstruction skill over the entire period. The absolute trend values found in the second part of the 20th century are unprecedented over the last 500 years in both regions. During the period 1715-1765, the precipitation trends were most pronounced in southwestern Norway as well as southern Spain/northern Morocco, with first a distinct negative trend followed by a positive countertrend of similar strength. Relating the precipitation time series to variations of the North Atlantic Oscillation Index (NAOI) and the solar irradiance using running correlations revealed a couple of instationarities. Nevertheless, it appears that the NAO is responsible in both regions for most of the significant winter precipitation trends during the earlier centuries as well as during recent decades. Some of the significant winter precipitation trends over southwestern Norway and southern Spain/northern Morocco might be related to changes in the solar irradianc

Manifestation of geometric frustration on magnetic and thermodynamic properties of pyrochlores Sm2X2O7Sm_2X_2O_7 (X=Ti, Zr)

We present here magnetization, specific heat and Raman studies on single-crystalline specimens of the first pyrochlore member $Sm_2Ti_2O_7$ of the rare-earth titanate series. Its analogous compound $Sm_2Zr_2O_7$ in the rare-earth zirconate series is also investigated in the polycrystalline form. The Sm spins in $Sm_2Ti_2O_7$ remain unordered down to at least T = 0.5 K. The absence of magnetic ordering is attributed to very small values of exchange ($\theta_{cw} ~ -0.26 K$) and dipolar interaction ($\mu_{eff} ~ 0.15 \mu_B$) between the $Sm^{3+}$ spins in this pyrochlore. In contrast, the pyrochlore $Sm_2Zr_2O_7$ is characterized by a relatively large value of Sm-Sm spin exchange ($\theta_{cw} ~ - 10 K$); however, long-range ordering of the $Sm^{3+}$ spins is not established at least down to T = 0.67 K, due to frustration of the $Sm^{3+}$ spins on the pyrochlore lattice. The ground state of $Sm^{3+}$ ions in both pyrochlores is a well-isolated Kramer's doublet. The higher-lying crystal field excitations are observed in the low-frequency region of the Raman spectra of the two compounds recorded at T = 10 K. At higher temperatures, the magnetic susceptibility of $Sm_2Ti_2O_7$ shows a broad maximum at T = 140 K while that of $Sm_2Zr_2O_7$ changes monotonically. Whereas $Sm_2Ti_2O_7$ is a promising candidate for investigating spin-fluctuations on a frustrated lattice as indicated by our data, the properties of $Sm_2Zr_2O_7$ seem to conform to a conventional scenario where geometrical frustration of the spin exclude their long-range ordering.Comment: 24 pages, 6 figures, Accepted for publication in Phys. Rev.

ENSO influence on Europe during the last centuries

El Niño/Southern Oscillation (ENSO) affects climate not only in the Pacific region and the tropics, but also in the North Atlantic-European area. Studies based on twentieth-century data have found that El Niño events tend to be accompanied in late winter by a negative North Atlantic Oscillation index, low temperatures in northeastern Europe and a change in precipitation patterns. However, many questions are open, for example, concerning the stationarity of this relation. Here we study the relation between ENSO and European climate during the past 500 years based on statistically reconstructed ENSO indices, early instrumental station series, and reconstructed fields of surface air temperature, sea-level pressure, precipitation, and 500hPa geopotential height. After removing years following tropical volcanic eruptions (which systematically mask the ENSO signal), we find a consistent and statistically significant ENSO signal in late winter and spring. The responses to El Niño and La Niña are close to symmetric. In agreement with studies using twentieth-century data only, the ENSO signal in precipitation is different in fall than in late winter. Moving correlation analyses confirm a stationary relationship between ENSO and late winter climate in Europe during the past 300 years. However, the ENSO signal is modulated significantly by the North Pacific climate. A multi-field cluster analysis for strong ENSO events during the past 300 years yields a dominant pair of clusters that is symmetric and represents the ‘classical' ENSO effects on Europ