Electronic structure and magnetism in the frustrated antiferromagnet LiCrO2

LiCrO2 is a 2D triangular antiferromagnet, isostructural with the common battery material LiCoO2 and a well-known Jahn-Teller antiferromagnet NaNiO2. As opposed to the latter, LiCrO2 exibits antiferromagnetic exchange in Cr planes, which has been ascribed to direct Cr-Cr d-d overlap. Using LDA and LDA+U first principles calculations I confirm this conjecture and show that (a) direct d-d overlap is indeed enhanced compared to isostructural Ni and Cr compounds, (b) p-d charge transfer gap is also enhanced, thus suppressing the ferromagnetic superexchange, (c) the calculated magnetic Hamiltonian maps well onto the nearest neighbors Heisenberg exchange model and (d) interplanar inteaction is antiferromagnetic.Comment: 5 pages, 4 figure

Investigation of the Coupling Potential by means of S-matrix Inversion

We investigate the inelastic coupling interaction by studying its effect on the elastic scattering potential as determined by inverting the elastic scattering $S$-matrix. We first address the effect upon the real and imaginary elastic potentials of including excited states of the target nucleus. We then investigate the effect of a recently introduced novel coupling potential which has been remarkably successful in reproducing the experimental data for the $^{12}$C+$^{12}$C, $^{12}$C+$^{24}$Mg and $^{16}$O+$^{28}$Si reactions over a wide range of energies. This coupling potential has the effect of deepening the real elastic potential in the surface region, thereby explaining a common feature of many phenomenological potentials. It is suggested that one can relate this deepening to the super-deformed state of the compound nucleus, $^{24}$Mg.Comment: 12 pages with 3 figure

Spin 1 inversion: a Majorana tensor force for deuteron alpha scattering

We demonstrate, for the first time, successful S-matrix to potential inversion for spin one projectiles with non-diagonal $S^j_{ll'}$ yielding a $T_{\rm R}$ interaction. The method is a generalization of the iterative-perturbative, IP, method. We present a test case indicating the degree of uniqueness of the potential. The method is adapted, using established procedures, into direct observable to potential inversion, fitting $\sigma$, ${\rm i}T_{11}$, $T_{20}$, $T_{21}$ and $T_{22}$ for d + alpha scattering over a range of energies near 10 MeV. The $T_{\rm R}$ interaction which we find is very different from that proposed elsewhere, both real and imaginary parts being very different for odd and even parity channels.Comment: 7 pages Revtex, 4 ps figure

Multi-scale strain-stiffening of semiflexible bundle networks

Bundles of polymer filaments are responsible for the rich and unique mechanical behaviors of many biomaterials, including cells and extracellular matrices. In fibrin biopolymers, whose nonlinear elastic properties are crucial for normal blood clotting, protofibrils self-assemble and bundle to form networks of semiflexible fibers. Here we show that the extraordinary strain-stiffening response of fibrin networks is a direct reflection of the hierarchical architecture of the fibrin fibers. We measure the rheology of networks of unbundled protofibrils and find excellent agreement with an affine model of extensible wormlike polymers. By direct comparison with these data, we show that physiological fibrin networks composed of thick fibers can be modeled as networks of tight protofibril bundles. We demonstrate that the tightness of coupling between protofibrils in the fibers can be tuned by the degree of enzymatic intermolecular crosslinking by the coagulation Factor XIII. Furthermore, at high stress, the protofibrils contribute independently to the network elasticity, which may reflect a decoupling of the tight bundle structure. The hierarchical architecture of fibrin fibers can thus account for the nonlinearity and enormous elastic resilience characteristic of blood clots.Comment: 27 pages including 8 figures and Supplementary Dat

Influence of single-neutron stripping on near-barrier ⁶He+²⁰⁸Pb and ⁸He+²⁰⁸Pb elastic scattering

The influence of single-neutron stripping on the near-barrier elastic scattering angular distributions for the 6,8He+208Pb systems is investigated through coupled reaction channels (CRC) calculations fitting recently published data to explore the differences in the absorptive potential found in the scattering of these two neutron-rich nuclei. The inclusion of the coupling reduces the elastic cross section in the Coulomb-nuclear interference region for 8He scattering, whereas for 6He its major impact is on the large-angle elastic scattering. The real and imaginary dynamic polarization potentials are obtained by inverting the CRC elastic scattering S-matrix elements. These show that the main absorptive features occur between 11 and 12 fm for both projectiles, while the attractive features are separated by about 1 fm, with their main structures occurring at 10.5 fm for 6He and 11.5 fm for 8He

Barrier and internal wave contributions to the quantum probability density and flux in light heavy-ion elastic scattering

We investigate the properties of the optical model wave function for light heavy-ion systems where absorption is incomplete, such as $\alpha + ^{40}$Ca and $\alpha + ^{16}$O around 30 MeV incident energy. Strong focusing effects are predicted to occur well inside the nucleus, where the probability density can reach values much higher than that of the incident wave. This focusing is shown to be correlated with the presence at back angles of a strong enhancement in the elastic cross section, the so-called ALAS (anomalous large angle scattering) phenomenon; this is substantiated by calculations of the quantum probability flux and of classical trajectories. To clarify this mechanism, we decompose the scattering wave function and the associated probability flux into their barrier and internal wave contributions within a fully quantal calculation. Finally, a calculation of the divergence of the quantum flux shows that when absorption is incomplete, the focal region gives a sizeable contribution to nonelastic processes.Comment: 16 pages, 15 figures. RevTeX file. To appear in Phys. Rev. C. The figures are only available via anonynous FTP on ftp://umhsp02.umh.ac.be/pub/ftp_pnt/figscat

Magnetic and electric properties of double-perovskites and estimation of their Curie temperatures by ab initio calculations

First principles electronic structure calculations have been carried out on ordered double perovskites Sr_2B'B"O_6 (for B' = Cr or Fe and B" 4d and 5d transition metal elements) with increasing number of valence electrons at the B-sites, and on Ba_2MnReO_6 as well as Ba_2FeMoO_6. The Curie temperatures are estimated ab initio from the electronic structures obtained with the local spin-density functional approximation, full-potential generalized gradient approximation and/or the LDA+U method (U - Hubbard parameter). Frozen spin-spirals are used to model the excited states needed to evaluate the spherical approximation for the Curie temperatures. In cases, where the induced moments on the oxygen was found to be large, the determination of the Curie temperature is improved by additional exchange functions between the oxygen atoms and between oxygen and B' and B" atoms. A pronounced systematics can be found among the experimental and/or calculated Curie temperatures and the total valence electrons of the transition metal elements.Comment: 8 pages, 11 figures. Submitted to the Physical Review

Nontargeted biomonitoring of halogenated organic compounds in two ecotypes of bottlenose dolphins (Tursiops truncatus) from the Southern California Bight.

Targeted environmental monitoring reveals contamination by known chemicals, but may exclude potentially pervasive but unknown compounds. Marine mammals are sentinels of persistent and bioaccumulative contaminants due to their longevity and high trophic position. Using nontargeted analysis, we constructed a mass spectral library of 327 persistent and bioaccumulative compounds identified in blubber from two ecotypes of common bottlenose dolphins (Tursiops truncatus) sampled in the Southern California Bight. This library of halogenated organic compounds (HOCs) consisted of 180 anthropogenic contaminants, 41 natural products, 4 with mixed sources, 8 with unknown sources, and 94 with partial structural characterization and unknown sources. The abundance of compounds whose structures could not be fully elucidated highlights the prevalence of undiscovered HOCs accumulating in marine food webs. Eighty-six percent of the identified compounds are not currently monitored, including 133 known anthropogenic chemicals. Compounds related to dichlorodiphenyltrichloroethane (DDT) were the most abundant. Natural products were, in some cases, detected at abundances similar to anthropogenic compounds. The profile of naturally occurring HOCs differed between ecotypes, suggesting more abundant offshore sources of these compounds. This nontargeted analytical framework provided a comprehensive list of HOCs that may be characteristic of the region, and its application within monitoring surveys may suggest new chemicals for evaluation

Bilayer Membrane in Confined Geometry: Interlayer Slide and Steric Repulsion

We derived free energy functional of a bilayer lipid membrane from the first principles of elasticity theory. The model explicitly includes position-dependent mutual slide of monolayers and bending deformation. Our free energy functional of liquid-crystalline membrane allows for incompressibility of the membrane and vanishing of the in-plane shear modulus and obeys reflectional and rotational symmetries of the flat bilayer. Interlayer slide at the mid-plane of the membrane results in local difference of surface densities of the monolayers. The slide amplitude directly enters free energy via the strain tensor. For small bending deformations the ratio between bending modulus and area compression coefficient, Kb/KA, is proportional to the square of monolayer thickness, h. Using the functional we performed self-consistent calculation of steric potential acting on bilayer between parallel confining walls separated by distance 2d. We found that temperature-dependent curvature at the minimum of confining potential is enhanced four times for a bilayer with slide as compared with a unit bilayer. We also calculate viscous modes of bilayer membrane between confining walls. Pure bending of the membrane is investigated, which is decoupled from area dilation at small amplitudes. Three sources of viscous dissipation are considered: water and membrane viscosities and interlayer drag. Dispersion has two branches. Confinement between the walls modifies the bending mode with respect to membrane in bulk solution. Simultaneously, inter-layer slipping mode, damped by viscous drag, remains unchanged by confinement.Comment: 23 pages,3 figures, pd

Topological defects and shape of aromatic self-assembled vesicles

We show that the stacking of flat aromatic molecules on a curved surface results in topological defects. We consider, as an example, spherical vesicles, self-assembled from molecules with 5- and 6-thiophene cores. We predict that the symmetry of the molecules influences the number of topological defects and the resulting equilibrium shape.Comment: accepted as a Letter in the J. Phys. Chem.