The frustrated Heisenberg antiferromagnet on the honeycomb lattice: J1-J2 model

We study the ground-state phase diagram of the frustrated spin-[Formula: see text] antiferromagnet with J(2) = xJ(1) > 0 (J(1) > 0) on the honeycomb lattice, using the coupled-cluster method. We present results for the ground-state energy, magnetic order parameter and plaquette valence-bond crystal (PVBC) susceptibility. We find a paramagnetic PVBC phase for x(c(1)) < x < x(c(2)), where x(c(1)) ≈ 0.207 ± 0.003 and x(c(2)) ≈ 0.385 ± 0.010. The transition at x(c(1)) to the Néel phase seems to be a continuous deconfined transition (although we cannot exclude a very narrow intermediate phase in the range 0.21 ? x ? 0.24), while that at x(c(2)) is of first-order type to another quasiclassical antiferromagnetic phase that occurs in the classical version of the model only at the isolated and highly degenerate critical point [Formula: see text]. The spiral phases that are present classically for all values x > 1/6 are absent for all x ? 1.     

Osmotic force-controlled microrheometry of entangled actin networks

In studying a magnetic bead's creep response to force pulses in an entangled actin network we have found a novel regime where the bead motion obeys a power law x(t) approximately t(1/2) over two decades in time. It is flanked by a short-time regime with x(t) approximately t(3/4) and a viscous with x(t)approximately t. In the intermediate regime the creep compliance depends on the actin concentration c as c(-beta) with beta approximately 1.1 +/- 0.3. We explain this behavior in terms of osmotic restoring force generated by the piling up of filaments in front of the moving bead. A model based on this concept predicts intermediate x(t) approximately t(1/2) and long-time regimes x(t) approximately t in which the compliance varies as c(-4/3), in agreement with experiment.     

2H NMR and X-ray diffraction studies of methyl rotation in crystals of ortho-methyldibenzocycloalkanones

We have used (2)H NMR lineshape analyses and single crystal X-ray diffraction (XRD) to investigate the effects of molecular structure and crystalline environment on the rotational dynamics of methyl groups in four aromatic cycloalkanones. These include two methyl-substituted anthrones, one anthraquinone and one dibenzosuberone, which are known to undergo excited state H-atom tunneling from the ortho-methyl group to the carbonyl oxygen. With experiments conducted between 100 and 300K, samples 1,4-dimethylanthrone (DMAT) and 1,4-dimethylanthraquinone (DMAQ) were shown to enter the intermediate exchange regime (k(rot) approximately <10(7)s(-1)) at ca. 120K while samples of 1,4,10,10-tetramethylanthrone (TMAT) and 1,4-dimethyldibenzosuberone (DMDBS) remained in the fast exchange regime even at ca. 100K. Single crystal XRD analyses suggest that high intramolecular hindrance is avoided by molecular distortions, and that intermolecular contacts play an important role.     

Exploring the surface permeability of nanoporous particles by pulsed field gradient NMR

A new method to determine the surface permeability of nanoporous particles is proposed. It is based on the comparison of experimental data on tracer exchange and intracrystalline molecular mean square displacements as obtained by the PFG NMR tracer desorption technique with the corresponding solutions of the diffusion equation via dynamical Monte Carlo simulations. The method is found to be particularly sensitive in the "intermediate" regime, when the influence of intracrystalline diffusion and surface resistances of the nanoporous crystal on molecular transport are comparable and the conventional method fails. As an example, the surface permeabilities of two samples of zeolite NaCaA with different crystal sizes are determined with methane, as a probe molecule, at room temperature.     

Supercooling molecular hydrogen down through the superfluid transition

Recent calculations by Vorobev and Malyshenko [JETP Lett. 71, 39 (2000)] show that molecular hydrogen may stay liquid and superfluid in strong electric fields of the order of 4x10(7) V/cm. I demonstrate that strong local electric fields of similar magnitude exist beneath a two-dimensional layer of electrons localized in the image potential above the surface of solid hydrogen. Even stronger local fields exist around charged particles (ions or electrons) if the surface or bulk of a solid hydrogen crystal is statically charged. Measurements of the frequency shift of the 1 --> 2 photoresonance transition in the spectrum of a two-dimensional layer of electrons above a positively or negatively charged solid hydrogen surface performed in the temperature range 7-13.8 K support the prediction of electric field induced surface melting. The range of surface charge density necessary to stabilize the liquid phase of molecular hydrogen at the temperature of superfluid transition is estimated.     

Soft phonon, dynamical fluctuations, and a reversible phase transition: indium chains on silicon

The In/Si(111)-(4 x 1) surface is a paradigmatic example of a quasi-one-dimensional system showing a reversible structural and electronic (metal-insulator) phase transition when the temperature is lowered. In this work, we use first-principles simulation techniques to uncover the atomic and electronic origin of this controversial transition. Our calculations show that the ground state consists of insulating (4 x 2) indium chains with a weak interchain coupling that induces opposite shear distortions in alternate chains. First-principles molecular dynamics simulations show that the (4 x 1) <--> (8 x 2) phase transition is due to the "dynamical fluctuations" the system undergoes when, at high temperature, it fluctuates chaotically between degenerate ground states. The metallicity of the In/Si(111)-(4 x 1) surface is related to the low energy cost for the shear distortion.     

Competition between phase separation and "Classical" intermediate valence in an exactly solved model

The exact solution of the spin-1 / 2 Falicov-Kimball model on an infinite-coordination Bethe lattice is analyzed in the regime of "classical" intermediate valence. We find that (i) either phase separation or a direct metal-insulator transition precludes intermediate valence over a large portion of the phase diagram, and (ii) within the intermediate valence phase, only continuous transitions are found as functions of the localized f-electron energy or temperature.     

Determination of molecular orientation in ultrathin liquid crystal. films on solid substrates using X-ray absorption spectroscopy

42 H₆₀O₆, HBT) deposited on a (111)-oriented Au single crystal and a polycrystalline indium tin oxide (ITO) substrate has been carried out using X-ray absorption spectroscopy. Films of thicknesses between 2 nm and 15 nm were prepared in UHV by evaporation of HBT [which exhibits a discotic liquid crystalline (LC) bulk phase] from a Knudsen cell. Thickness and composition of the HBT films were determined using X-ray photoelectron spectroscopy (XPS). For the thinnest films with thicknesses in the monolayer regime, the orientational analysis reveals a pronounced orientation of the disc-shaped HBT molecules parallel to the Au surface. For thicker films, a significantly reduced anisotropy is observed with the molecular plane oriented more normal to the Au surface. In the case of the ITO-substrates, no significant differences were observed between different thickn esses and the average orientation of the molecular planes was predominantly normal to the surfaces, as for the thicker films on the Au substrate. Received: 1 March 1997/Accepted: 24 April 1997     

Intertwined electronic and structural phase transitions in the In/Si(111) interface

The structural (4 x 1) to (8 x 2) transition and the electronic metal to semimetal transition at the In/Si interface are studied with scanning tunneling microscopy and spectroscopy. Both transitions are gradual, resulting in a complex domain structure in the transition temperature regime. At these intermediate temperatures, the metallic (4 x 1) and semimetallic (8 x 2) domains coexist with each other and with new nanophases. By probing the two intertwined but distinguishable transitions at the atomic level, the interaction between different phases is visualized directly.     

Amplitude-Phase Effects in Acousto-Optical Interaction in Gyrotropic Cubic Crystals

The amplitude-phase features of an intermediate regime of light diffraction on ultrasound in gyrotropic cubic crystals have been investigated. It is established that in the gyrotropic medium excited by ultrasound two coupled phase lattices of photoelasticity appear as a result of the rotation of the polarization planes of interacting waves. These lattices determine the polarization and energy characteristics of a diffracted light. For a gyrotropic cubic crystal of bismuth germanate, good agreement between the theoretical and experimental dependences of the efficiency of diffraction on the ultrasonic intensity in the intermediate regime close to the Bragg regime of diffraction is obtained.     

Manifestations of broken symmetry: the surface phases of Ca(2-x)SrxRuO4

The surface structural phases of Ca(2-x)SrxRuO4 are investigated using quantitative low energy electron diffraction. The broken symmetry at the surface enhances the structural instability against the RuO6 rotational distortion while diminishing the instability against the RuO6 tilt distortion occurring within the bulk crystal. As a result, suppressed structural and electronic surface phase transition temperatures are observed, including the appearance of an inherent Mott metal-to-insulator transition for x=0.1 and possible modifications of the surface quantum critical point near x(c) approximately 0.5.     

Exotic d-wave superconducting state of strongly hole-doped K(x)Ba(1-x)Fe2As2

We investigate the superconducting phase in the K(x)Ba(1-x)Fe2As2 122 compounds from moderate to strong hole-doping regimes. Using the functional renormalization group, we show that, while the system develops a nodeless anisotropic s(±) order parameter in the moderately doped regime, gapping out the electron pockets at strong hole doping drives the system into a nodal (cos k(x) + cos k(y))(cos k(x) - cos k(y)) d-wave superconducting state. This is in accordance with recent experimental evidence from measurements on KFe2As2 which observe a nodal order parameter in the extreme doping regime. The magnetic instability is strongly suppressed.     

The phase structure of Einstein–Cartan theory

In the Einstein–Cartan theory of torsion-free gravity coupling to massless fermions, the four-fermion interaction is induced and its strength is a function of the gravitational and gauge couplings, as well as the Immirzi parameter. We study the dynamics of the four-fermion interaction to determine whether effective bilinear terms of massive fermion fields are generated. Calculating one-particle-irreducible two-point functions of fermion fields, we identify three different phases and two critical points for phase transitions characterized by the strength of four-fermion interaction: (1) chiral symmetric phase for massive fermions in strong coupling regime; (2) chiral symmetric broken phase for massive fermions in intermediate coupling regime; (3) chiral symmetric phase for massless fermions in weak coupling regime. We discuss the scaling-invariant region for an effective theory of massive fermions coupled to torsion-free gravity in the low-energy limit.     

Optical response of the copper surface to carbon monoxide deposition

The optical response of the Cu surface upon CO deposition is investigated from the clean Cu(110) to the reconstructed CO/Cu(110)-p(2x1) geometry through ab initio electronic structure calculations. We ascribe the relevant structures in the calculated reflectance anisotropy spectrum of the reconstructed phase to the persistence of surface states transitions. These are excited by light polarized along the direction perpendicular to the one found at the clean surface. We devise a simple model for the evolution of the optical response in the adsorption process, identifying three different regimes. The impurity regime, at very low coverages, is characterized by a critical coverage that enhances the actual one by a factor of approximately 30, close to the value estimated experimentally.     

Structure of the α-phase of solid methanol

The crystal structure of α-methanol at 15K has been determined from neutron powder diffraction measurements. The structure is orthorhombic, space group P2₁2₁2₁. The molecular geometry is found to be very similar to that in the gas phase, but the methyl group no longer has ideal 3-fold symmetry. The crystal is formed by infinite hydrogen-bonded chains of molecules with adjacent chains ‘pointing’ in opposite directions. The O-H … O hydrogen bonds are almost linear. No phase intermediate between the low temperature α-phase and the high temperature β-phase was found, but a new, metastable phase was discovered.     

Origin of p(2 x 1) phase on Si(001) by noncontact atomic force microscopy at 5 k

The controversial issue of the origin of the p(2 x 1) reconstruction of the Si(001) surface observed in recent low temperature scanning tunneling microscopy experiments is clarified here using 5 K noncontact atomic force microscopy. The c(4 x 2) phase is observed at separations corresponding to weak tip-surface interactions, confirming that it is the ground state of the surface. At larger frequency shifts the p(2 x 1) phase of symmetric dimers is observed. By studying the interaction of a reactive Si tip with the c(4 x 2) Si(001) surface using an ab initio method, we find that the observed change in the surface reconstruction is an apparent effect caused by tip induced dimer flipping resulting in a modification of the surface structure and appearance of the p(2 x 1) phase in the image. Using an appropriate scanning protocol, one can manipulate the surface reconstruction at will, which has significance in nanotechnology.     

Neutron studies of structural changes in amorphous C60 fullerite under temperature, pressure, and thermobaric effects

The structural behavior of amorphous fullerites obtained as a result of mechanical activation and thermal, baric, and thermobaric effects is studied via neutron diffraction. It is shown that the phase transition between the molecular crystal (fullerite) and atomic crystal (graphite) phases in the nanoscale state occurs through intermediate amorphous phases.     

Orientation of grafted polymer chains at the air-water interface studied by PM-IRRAS

Monolayers of polystyrene-polyethylene oxide (PS-PEO) copolymers at the air-water interface have been studied with the Modulation Polarization Infra Red Spectroscopy technique (PM-IRRAS) to measure the orientation of the PEO chains with respect to the normal to the interface. At surface densities intermediate between the dilute regime and the brush regime, the average tilt angle has been determined: it decreases continuously with the surface density in the monolayer, in good agreement with previous results (M.C. Fauréet al., Macromolecules 32, 8538 (1999)). The further stretching of the molecules in the brush regime has also been measured. No substantial volume fraction of PEO crystal domains has been detected in the very dense regime Received 16 April 1999 and Received in final form 26 August 1999     

90 degrees phase-matched third-harmonic generation of CO(2) laser frequencies in AgGa(1-x)In(x)Se(2)

AgGa(1-x) In(x)Se(2) with x=0.474 was found to be 90 degrees phase matchable for third-harmonic generation of CO(2) laser wavelengths 9.2714-10.5910 mum by means of temperature tuning. Sellmeier equations and the thermo-optic constant for this crystal are presented.     

α-Sexithiophene on Cu(1 1 0) and Cu(1 1 0)-(2 × 1)O: An STM and NEXAFS study

The adsorption of α-sexithiophene (6T) on Cu(1 1 0), Cu(1 1 0)-(2 × 1)O and the mesoscopically patterned Cu-O striped surface have been studied by STM (scanning tunnelling microscopy), XPS (X-ray photoelectron spectroscopy) and NEXAFS (near edge X-ray absorption fine structure). The molecular resolution of the STM allowed to determine the orientation and local order of the molecules in the submonolayer and monolayer regime. It is shown that the 6T molecules align with their long molecular axis along the densely packed copper rows on Cu(1 1 0) and along the Cu-O rows on the Cu(1 1 0)-(2 × 1)O surface. On the striped phase with alternating copper and Cu-O regions the molecules adsorb first on the Cu regions and after complete filling of these regions, on the Cu-O. The orientation is the same on both areas as on the respective pristine surfaces with the only exception that the molecules reorient by 90° if the width of the copper regions is smaller than the molecular length. The NEXAFS measurements allowed for a determination of the adsorption geometry of the molecules: while 6T lies flat on the surface on clean copper, the molecular planes are inclined with an angle as high as 39° with respect to the substrate on (2 × 1)O. For the latter, this inclination angle is 4° higher than in the bulk crystal structure of 6T observed for thicker films to release stress and allow commensurability with the substrate lattice, while for the former it is a result of the aromatic system bonding to the Cu(1 1 0) surface, as confirmed by XPS.