Band Crossing and Novel Low-Energy Behaviour in a Mean Field Theory of a Three-Band Model on a Cu--O lattice

We study correlation effects in a three-band extended Hubbard model of Cu -- O planes within the 1/N mean field approach, in the infinite U limit. We investigate the emerging phase diagram and discuss the low energy scales associated with each region. With increasing direct overlap between oxygen orbitals, $t_{pp} >0$, the solution displays a band crossing which, for an extended range of parameters, lies close to the Fermi level. In turn this leads to the nearly nested character of the Fermi surface and the resulting linear temperature dependence of the quasi-particle relaxation rate for sufficiently large T. We also discuss the effect of band crossing on the optical conductivity and comment on the possible experimental relevance of our findings.Comment: 12 pages, Latex-Revtex, 6 PostScript figures. Submitted to Phys. Rev.

Completeness and Decidability Results for First-order Clauses with Indices

Session: Inference systems (www.cl.cam.ac.uk/~gp351/cade24)International audienceWe define a proof procedure that allows for a limited form of inductive reasoning. The first argument of a function symbol is allowed to belong to an inductive type. We will call such an argument an index. We enhance the standard superposition calculus with a loop detection rule, in order to encode a particular form of mathematical induction. The satisfiability problem is not semi-decidable, but some classes of clause sets are identified for which the proposed procedure is complete and/or terminating

Bose-representation for a strongly coupled nonequilibrim fermionic superfluid in a time-dependent trap

Using the functional integral formulation of a nonequilibrium quantum many-body theory we develop a regular description of a Fermi system with a strong attractive interaction in the presence of an external time-dependent potential. In the strong coupling limit this fermionic system is equivalent to a noequilibrium dilute Bose gas of diatomic molecules. We also consider a nonequilibrim strongly coupled Bardeen-Cooper-Schrieffer (BCS) theory and show that it reduces to the full nonlinear time-dependent Gross-Pitaevski (GP) equation, which determines an evolution of the condensate wave function.Comment: RevTeX 4, 6 pages, 2 eps figure

Water adsorption on amorphous silica surfaces: A Car-Parrinello simulation study

A combination of classical molecular dynamics (MD) and ab initio Car-Parrinello molecular dynamics (CPMD) simulations is used to investigate the adsorption of water on a free amorphous silica surface. From the classical MD SiO_2 configurations with a free surface are generated which are then used as starting configurations for the CPMD.We study the reaction of a water molecule with a two-membered ring at the temperature T=300K. We show that the result of this reaction is the formation of two silanol groups on the surface. The activation energy of the reaction is estimated and it is shown that the reaction is exothermic.Comment: 12 pages, 6 figures, to be published in J. Phys.: Condens. Matte

Capillary Waves in a Colloid-Polymer Interface

The structure and the statistical fluctuations of interfaces between coexisting phases in the Asakura-Oosawa (AO) model for a colloid--polymer mixture are analyzed by extensive Monte Carlo simulations. We make use of a recently developed grand canonical cluster move with an additional constraint stabilizing the existence of two interfaces in the (rectangular) box that is simulated. Choosing very large systems, of size LxLxD with L=60 and D=120, measured in units of the colloid radius, the spectrum of capillary wave-type interfacial excitations is analyzed in detail. The local position of the interface is defined in terms of a (local) Gibbs surface concept. For small wavevectors capillary wave theory is verified quantitatively, while for larger wavevectors pronounced deviations show up. For wavevectors that correspond to the typical distance between colloids in the colloid-rich phase, the interfacial fluctuations exhibit the same structure as observed in the bulk structure factor. When one analyzes the data in terms of the concept of a wavevector-dependent interfacial tension, a monotonous decrease of this quantity with increasing wavevector is found. Limitations of our analysis are critically discussed.Comment: 12 pages, 15 figure

Nonlinear effects in charge stabilized colloidal suspensions

Molecular Dynamics simulations are used to study the effective interactions in charged stabilized colloidal suspensions. For not too high macroion charges and sufficiently large screening, the concept of the potential of mean force is known to work well. In the present work, we focus on highly charged macroions in the limit of low salt concentrations. Within this regime, nonlinear corrections to the celebrated DLVO theory [B. Derjaguin and L. Landau, Acta Physicochem. USSR {\bf 14}, 633 (1941); E.J.W. Verwey and J.T.G. Overbeck, {\em Theory of the Stability of Lyotropic Colloids} (Elsevier, Amsterdam, 1948)] have to be considered. For non--bulklike systems, such as isolated pairs or triples of macroions, we show, that nonlinear effects can become relevant, which cannot be described by the charge renormalization concept [S. Alexander et al., J. Chem. Phys. {\bf 80}, 5776 (1984)]. For an isolated pair of macroions, we find an almost perfect qualitative agreement between our simulation data and the primitive model. However, on a quantitative level, neither Debye-H\"uckel theory nor the charge renormalization concept can be confirmed in detail. This seems mainly to be related to the fact, that for small ion concentrations, microionic layers can strongly overlap, whereas, simultaneously, excluded volume effects are less important. In the case of isolated triples, where we compare between coaxial and triangular geometries, we find attractive corrections to pairwise additivity in the limit of small macroion separations and salt concentrations. These triplet interactions arise if all three microionic layers around the macroions exhibit a significant overlap. In contrast to the case of two isolated colloids, the charge distribution around a macroion in a triple is found to be anisotropic.Comment: 10 pages, 9 figure

Interaction effects on 2D fermions with random hopping

We study the effects of generic short-ranged interactions on a system of 2D Dirac fermions subject to a special kind of static disorder, often referred to as ``chiral.'' The non-interacting system is a member of the disorder class BDI [M. R. Zirnbauer, J. Math. Phys. 37, 4986 (1996)]. It emerges, for example, as a low-energy description of a time-reversal invariant tight-binding model of spinless fermions on a honeycomb lattice, subject to random hopping, and possessing particle-hole symmetry. It is known that, in the absence of interactions, this disordered system is special in that it does not localize in 2D, but possesses extended states and a finite conductivity at zero energy, as well as a strongly divergent low-energy density of states. In the context of the hopping model, the short-range interactions that we consider are particle-hole symmetric density-density interactions. Using a perturbative one-loop renormalization group analysis, we show that the same mechanism responsible for the divergence of the density of states in the non-interacting system leads to an instability, in which the interactions are driven strongly relevant by the disorder. This result should be contrasted with the limit of clean Dirac fermions in 2D, which is stable against the inclusion of weak short-ranged interactions. Our work suggests a novel mechanism wherein a clean system, initially insensitive to interaction effects, can be made unstable to interactions upon the inclusion of weak static disorder.Comment: 16 pages, 10 figures; References added, figures enlarged; to be published in Phys. Rev.

Frequency dependent specific heat of viscous silica

We apply the Mori-Zwanzig projection operator formalism to obtain an expression for the frequency dependent specific heat c(z) of a liquid. By using an exact transformation formula due to Lebowitz et al., we derive a relation between c(z) and K(t), the autocorrelation function of temperature fluctuations in the microcanonical ensemble. This connection thus allows to determine c(z) from computer simulations in equilibrium, i.e. without an external perturbation. By considering the generalization of K(t) to finite wave-vectors, we derive an expression to determine the thermal conductivity \lambda from such simulations. We present the results of extensive computer simulations in which we use the derived relations to determine c(z) over eight decades in frequency, as well as \lambda. The system investigated is a simple but realistic model for amorphous silica. We find that at high frequencies the real part of c(z) has the value of an ideal gas. c'(\omega) increases quickly at those frequencies which correspond to the vibrational excitations of the system. At low temperatures c'(\omega) shows a second step. The frequency at which this step is observed is comparable to the one at which the \alpha-relaxation peak is observed in the intermediate scattering function. Also the temperature dependence of the location of this second step is the same as the one of the $\alpha-$peak, thus showing that these quantities are intimately connected to each other. From c'(\omega) we estimate the temperature dependence of the vibrational and configurational part of the specific heat. We find that the static value of c(z) as well as \lambda are in good agreement with experimental data.Comment: 27 pages of Latex, 8 figure

Metal-insulator transition from combined disorder and interaction effects in Hubbard-like electronic lattice models with random hopping

We uncover a disorder-driven instability in the diffusive Fermi liquid phase of a class of many-fermion systems, indicative of a metal-insulator transition of first order type, which arises solely from the competition between quenched disorder and interparticle interactions. Our result is expected to be relevant for sufficiently strong disorder in d = 3 spatial dimensions. Specifically, we study a class of half-filled, Hubbard-like models for spinless fermions with (complex) random hopping and short-ranged interactions on bipartite lattices, in d > 1. In a given realization, the hopping disorder breaks time reversal invariance, but preserves the special ``nesting'' symmetry responsible for the charge density wave instability of the ballistic Fermi liquid. This disorder may arise, e.g., from the application of a random magnetic field to the otherwise clean model. We derive a low energy effective field theory description for this class of disordered, interacting fermion systems, which takes the form of a Finkel'stein non-linear sigma model [A. M. Finkel'stein, Zh. Eksp. Teor. Fiz. 84, 168 (1983), Sov. Phys. JETP 57, 97 (1983)]. We analyze the Finkel'stein sigma model using a perturbative, one-loop renormalization group analysis controlled via an epsilon-expansion in d = 2 + epsilon dimensions. We find that, in d = 2 dimensions, the interactions destabilize the conducting phase known to exist in the disordered, non-interacting system. The metal-insulator transition that we identify in d > 2 dimensions occurs for disorder strengths of order epsilon, and is therefore perturbatively accessible for epsilon << 1. We emphasize that the disordered system has no localized phase in the absence of interactions, so that a localized phase, and the transition into it, can only appear due to the presence of the interactions.Comment: 47 pages, 25 figures; submitted to Phys. Rev. B. Long version of arXiv:cond-mat/060757

Critical phenomena in colloid-polymer mixtures: interfacial tension, order parameter, susceptibility and coexistence diameter

The critical behavior of a model colloid-polymer mixture, the so-called AO model, is studied using computer simulations and finite size scaling techniques. Investigated are the interfacial tension, the order parameter, the susceptibility and the coexistence diameter. Our results clearly show that the interfacial tension vanishes at the critical point with exponent 2\nu ~ 1.26. This is in good agreement with the 3D Ising exponent. Also calculated are critical amplitude ratios, which are shown to be compatible with the corresponding 3D Ising values. We additionally identify a number of subtleties that are encountered when finite size scaling is applied to the AO model. In particular, we find that the finite size extrapolation of the interfacial tension is most consistent when logarithmic size dependences are ignored. This finding is in agreement with the work of Berg et al.[Phys. Rev. B, V47 P497 (1993)]Comment: 13 pages, 16 figure