Pyrochlore Antiferromagnet: A Three-Dimensional Quantum Spin Liquid

The quantum pyrochlore antiferromagnet is studied by perturbative expansions and exact diagonalization of small clusters. We find that the ground state is a spin-liquid state: The spin-spin correlation functions decay exponentially with distance and the correlation length never exceeds the interatomic distance. The calculated magnetic neutron diffraction cross section is in very good agreement with experiments performed on Y(Sc)Mn2. The low energy excitations are singlet-singlet ones, with a finite spin gap.Comment: 4 pages, 4 figure

Ordering in the pyrochlore antiferromagnet due to Dzyaloshinsky-Moriya interactions

The Heisenberg nearest neighbour antiferromagnet on the pyrochlore (3D) lattice is highly frustrated and does not order at low temperature where spin-spin correlations remain short ranged. Dzyaloshinsky-Moriya interactions (DMI) may be present in pyrochlore compounds as is shown, and the consequences of such interactions on the magnetic properties are investigated through mean field approximation and monte carlo simulations. It is found that DMI (if present) tremendously change the low temperature behaviour of the system. At a temperature of the order of the DMI a phase transition to a long range ordered state takes place. The ordered magnetic structures are explicited for the different possible DMI which are introduced on the basis of symmetry arguments. The relevance of such a scenario for pyrochlore compounds in which an ordered magnetic structure is observed experimentally is dicussed

Static Correlation and Dynamical Properties of Tb3+-moments in Tb2Ti2O7 -Neutron Scattering Study-

Static and dynamical properties of the magnetic moment system of pyrochlore compound Tb2Ti2O7 with strong magnetic frustration, have been investigated down to the temperature T=0.4 K by neutron scattering on a single crystal sample. The scattering vector (Q)-dependence of the magnetic scattering intensity becomes appreciable with decreasing T at around 30 K, indicating the development of the magnetic correlation. From the observed energy profiles, the elastic, quasi elastic and inelastic components have been separately obtained. The quasi elastic component corresponds to the diffusive motion of the magnetic moments within the lowest states, which are formed of the lowest energy levels of Tb3+ ions. Magnetic correlation pattern which can roughly reproduce the Q-dependence of the scattering intensities of the elastic and quasi elastic component is discussed based on the trial calculations for clusters of 7 moments belonging to two corner-sharing tetrahedra. A possible origin of the glassy state, which develops at around 1.5 K with decreasing T is discussed.Comment: 10 pages, 12 figures, to be published in J. Phys. Soc. Jpn. 71(2002)No.2 59

10 simple rules to create a serious game, illustrated with examples from structural biology

Serious scientific games are games whose purpose is not only fun. In the field of science, the serious goals include crucial activities for scientists: outreach, teaching and research. The number of serious games is increasing rapidly, in particular citizen science games, games that allow people to produce and/or analyze scientific data. Interestingly, it is possible to build a set of rules providing a guideline to create or improve serious games. We present arguments gathered from our own experience ( Phylo , DocMolecules , HiRE-RNA contest and Pangu) as well as examples from the growing literature on scientific serious games

Tricritical transition in the classical XY model on Kagom\'e lattice under local anisotropy

Using mean-field theory and high resolution Monte Carlo simulation technique based on multi-histogram method, we have investigated the critical properties of an antiferromagnetic XY model on the 2D Kagom\'e lattice, with single ion easy-axes anisotropy. The mean-field theory predicts second-order phase transition from disordered to all-in all-out state for any value of anisotropy for this model. However, Monte Carlo simulations result in first order transition for small values of anisotropy which turns to second order with increasing strength of anisotropy, indicating the existence of a tricritical point for this model. The critical exponents, obtained by finite-size scaling methods, show that the transition is in Ising universality class for large values of anisotropy, while the critical behaviour of the system deviates from 2D-$\phi^6$ model near the tricritical point. This suggests the possibility for existence of a new tricritical universality in two-dimensions

Low-temperature properties of classical, geometrically frustrated antiferromagnets

We study the ground-state and low-energy properties of classical vector spin models with nearest-neighbour antiferromagnetic interactions on a class of geometrically frustrated lattices which includes the kagome and pyrochlore lattices. We explore the behaviour of these magnets that results from their large ground-state degeneracies, emphasising universal features and systematic differences between individual models. We investigate the circumstances under which thermal fluctuations select a particular subset of the ground states, and find that this happens only for the models with the smallest ground-state degeneracies. For the pyrochlore magnets, we give an explicit construction of all ground states, and show that they are not separated by internal energy barriers. We study the precessional spin dynamics of the Heisenberg pyrochlore antiferromagnet. There is no freezing transition or selection of preferred states. Instead, the relaxation time at low temperature, T, is of order hbar/(k_B T). We argue that this behaviour can also be expected in some other systems, including the Heisenberg model for the compound SrCr_8Ga_4O_{19}.Comment: to appear in Phys. Rev.

Stability and Hydrolyzation of Metal Organic Frameworks with Paddle-Wheel SBUs upon Hydration

Instability of most prototypical metal organic frameworks (MOFs) in the presence of moisture is always a limita- tion for industrial scale development. In this work, we examine the dissociation mechanism of microporous paddle wheel frameworks M(bdc)(ted)0.5 [M=Cu, Zn, Ni, Co; bdc= 1,4-benzenedicarboxylate; ted= triethylenediamine] in controlled humidity environments. Combined in-situ IR spectroscopy, Raman, and Powder x-ray diffraction measurements show that the stability and modification of isostructual M(bdc)(ted)0.5 compounds upon exposure to water vapor critically depend on the central metal ion. A hydrolysis reaction of water molecules with Cu-O-C is observed in the case of Cu(bdc)(ted)0.5. Displacement reactions of ted linkers by water molecules are identified with Zn(bdc)(ted)0.5 and Co(bdc)(ted)0.5. In contrast,. Ni(bdc)(ted)0.5 is less suscept- ible to reaction with water vapors than the other three compounds. In addition, the condensation of water vapors into the framework is necessary to initiate the dissociation reaction. These findings, supported by supported by first principles theoretical van der Waals density functional (vdW-DF) calculations of overall reaction enthalpies, provide the necessary information for de- termining operation conditions of this class of MOFs with paddle wheel secondary building units and guidance for developing more robust units

Modeling adsorption in metal-organic frameworks with open metal sites : propane/propylene separations

We present a new approach for modeling adsorption in metal-organic frameworks (MOFs) with unsaturated metal centers and apply it to the challenging propane/propylene separation in copper(II) benzene-1,3,5-tricarboxylate (CuBTC). We obtain information about the specific interactions between olefins and the open metal sites of the MOP using quantum mechanical density functional theory. A proper consideration of all the relevant contributions to the adsorption energy enables us to extract the component that is due to specific attractive interactions between the pi-orbitals of the alkene and the coordinatively unsaturated metal. This component is fitted using a combination of a Morse potential and a power law function and is then included into classical grand canonical Monte Carlo simulations of adsorption. Using this modified potential model, together with a standard Lennard-Jones model, we are able to predict the adsorption of not only propane (where no specific interactions are present), but also of propylene (where specific interactions are dominant). Binary adsorption isotherms for this mixture are in reasonable agreement with ideal adsorbed solution theory predictions. We compare our approach with previous attempts to predict adsorption in MOFs with open metal sites and suggest possible future routes for improving our model

XY antiferromagnetic ground state in the effective S= 12 pyrochlore Yb2Ge2 O7

We report neutron scattering and muon spin relaxation measurements (muSR) on the pyrochlore antiferromagnet Yb2Ge2O7. Inelastic neutron scattering was used to probe the transitions between crystal electric field levels, allowing us to determine the eigenvalues and eigenvectors appropriate to the J=7/2 Yb3+ ion in this environment. The crystal electric field ground state doublet in Yb2Ge2O7 corresponds primarily to m_J = +/- 1/2 with local XY anisotropy, consistent with an S_eff = 1/2 description for the Yb moments. muSR measurements reveal the presence of an ordering transition at T_N = 0.57 K with persistent weak dynamics in the ordered state. Finally, we present neutron diffraction measurements that reveal a clear phase transition to the k = (000) Gamma_5 ground state with an ordered magnetic moment of 0.3(1) mu_B per Yb ion. We compare and contrast this phenomenology with the low temperature behavior of Yb2Ti2O7 and Er2Ti2O7, the prototypical S_eff = 1/2 XY pyrochlore magnets.Comment: 10 pages, 6 figures, accepted in Phys. Rev.