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

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

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

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

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

The 6-vertex model of hydrogen-bonded crystals with bond defects

It is shown that the percolation model of hydrogen-bonded crystals, which is a 6-vertex model with bond defects, is completely equivalent with an 8-vertex model in an external electric field. Using this equivalence we solve exactly a particular 6-vertex model with bond defects. The general solution for the Bethe-like lattice is also analyzed.Comment: 13 pages, 6 figures; added references for section

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.

Bi2Te1.6S1.4 - a Topological Insulator in the Tetradymite Family

We describe the crystal growth, crystal structure, and basic electrical properties of Bi2Te1.6S1.4, which incorporates both S and Te in its Tetradymite quintuple layers in the motif -[Te0.8S0.2]-Bi-S-Bi-[Te0.8S0.2]-. This material differs from other Tetradymites studied as topological insulators due to the increased ionic character that arises from its significant S content. Bi2Te1.6S1.4 forms high quality crystals from the melt and is the S-rich limit of the ternary Bi-Te-S {\gamma}-Tetradymite phase at the melting point. The native material is n-type with a low resistivity; Sb substitution, with adjustment of the Te to S ratio, results in a crossover to p-type and resistive behavior at low temperatures. Angle resolved photoemission study shows that topological surface states are present, with the Dirac point more exposed than it is in Bi2Te3 and similar to that seen in Bi2Te2Se. Single crystal structure determination indicates that the S in the outer chalcogen layers is closer to the Bi than the Te, and therefore that the layers supporting the surface states are corrugated on the atomic scale.Comment: To be published in Physical Review B Rapid Communications 16 douuble spaced pages. 4 figures 1 tabl

The Van der Waals interaction of the hydrogen molecule - an exact local energy density functional

We verify that the van der Waals interaction and hence all dispersion interactions for the hydrogen molecule given by: W"= -{A/R^6}-{B/R^8}-{C/R^10}- ..., in which R is the internuclear separation, are exactly soluble. The constants A=6.4990267..., B=124.3990835 ... and C=1135.2140398... (in Hartree units) first obtained approximately by Pauling and Beach (PB) [1] using a linear variational method, can be shown to be obtainable to any desired accuracy via our exact solution. In addition we shall show that a local energy density functional can be obtained, whose variational solution rederives the exact solution for this problem. This demonstrates explicitly that a static local density functional theory exists for this system. We conclude with remarks about generalising the method to other hydrogenic systems and also to helium.Comment: 11 pages, 13 figures and 28 reference