Density Functional Theory and Molecular Dynamics Studies on Energetics and Kinetics for Electro-Active Polymers: PVDF and P(VDF-TrFE)

We use first principles methods to study static and dynamical mechanical properties of the ferroelectric polymer Poly(vinylidene fluoride) (PVDF) and its copolymer with trifluoro ethylene (TrFE). We use density functional theory [within the generalized gradient approximation (DFT-GGA)] to calculate structures and energetics for various crystalline phases for PVDF and P(VDF-TrFE). We find that the lowest energy phase for PVDF is a non-polar crystal with a combination of trans (T) and gauche (G) bonds; in the case of the copolymer the role of the extra (bulkier) F atoms is to stabilize T bonds. This leads to the higher crystallinity and piezoelectricity observed experimentally. Using the MSXX first principles-based force field (FF) with molecular dynamics (MD), we find that the energy barrier necessary to nucleate a kink (gauche pairs separated by trans bonds) in an all-T crystal is much lower (14.9 kcal/mol) in P(VDF-TrFE) copolymer than in PVDF (24.8 kcal/mol). This correlates with the observation that the polar phase of the copolymer exhibits a solid-solid a transition to a non-polar phase under heating while PVDF directly melts. We also studied the mobility of an interface between a polar and non-polar phases under uniaxial stress; we find a lower threshold stress and a higher mobility in the copolymer as compared with PVDF. Finally, considering plastic deformation under applied shear, we find that the chains for P(VDF-TrFE) have a very low resistance to sliding, particularly along the chain direction. The atomistic characterization of these "unit mechanisms" provides essential input to mesoscopic or macroscopic models of electro-active polymers.Comment: 15 pages 9 figures Electro-active polyme

Non-volatile resistive switching in dielectric superconductor YBCO

We report on the reversible, nonvolatile and polarity dependent resistive switching between superconductor and insulator states at the interfaces of a Au/YBa$_2$Cu$_3$O$_{7-\delta}$ (YBCO)/Au system. We show that the superconducting state of YBCO in regions near the electrodes can be reversibly removed and restored. The possible origin of the switching effect may be the migration of oxygen or metallic ions along the grain boundaries that control the intergrain superconducting coupling. Four-wire bulk resistance measurements reveal that the migration is not restricted to interfaces and produce significant bulk effects.Comment: 4 pages, 4 figures, corresponding author: C. Acha ([email protected]

Forty-Four Pass Fibre Optic Loop for Improving the Sensitivity of Surface Plasmon Resonance Sensors

A forty-four pass fibre optic surface plasmon resonance sensor that enhances detection sensitivity according to the number of passes is demonstrated for the first time. The technique employs a fibre optic recirculation loop that passes the detection spot forty- four times, thus enhancing sensitivity by a factor of forty-four. Presently, the total number of passes is limited by the onset of lasing action of the recirculation loop. This technique offers a significant sensitivity improvement for various types of plasmon resonance sensors that may be used in chemical and biomolecule detections.Comment: Submitted for publication; patent disclosure submitte

Geometry and topology of two kinds of extreme Reissner-Nordstro¨\ddot{o}m-anti-de Sitter black holes

Different geometrical and topological properties have been shown for two kinds of extreme Reissner-Nordstr$\ddot{o}$m-anti-de Sitter black holes. The relationship between the geometrical properties and the intrinsic thermodynamical properties has been made explicit.Comment: Latex, 12 pages, 4 figure

Dirac-Schr\"odinger equation for quark-antiquark bound states and derivation of its interaction kerne

The four-dimensional Dirac-Schr\"odinger equation satisfied by quark-antiquark bound states is derived from Quantum Chromodynamics. Different from the Bethe-Salpeter equation, the equation derived is a kind of first-order differential equations of Schr\"odinger-type in the position space. Especially, the interaction kernel in the equation is given by two different closed expressions. One expression which contains only a few types of Green's functions is derived with the aid of the equations of motion satisfied by some kinds of Green's functions. Another expression which is represented in terms of the quark, antiquark and gluon propagators and some kinds of proper vertices is derived by means of the technique of irreducible decomposition of Green's functions. The kernel derived not only can easily be calculated by the perturbation method, but also provides a suitable basis for nonperturbative investigations. Furthermore, it is shown that the four-dimensinal Dirac-Schr\"odinger equation and its kernel can directly be reduced to rigorous three-dimensional forms in the equal-time Lorentz frame and the Dirac-Schr\"odinger equation can be reduced to an equivalent Pauli-Schr\"odinger equation which is represented in the Pauli spinor space. To show the applicability of the closed expressions derived and to demonstrate the equivalence between the two different expressions of the kernel, the t-channel and s-channel one gluon exchange kernels are chosen as an example to show how they are derived from the closed expressions. In addition, the connection of the Dirac-Schr\"odinger equation with the Bethe-Salpeter equation is discussed

Gossamer Superconductivity near Antiferromagnetic Mott Insulator in Layered Organic Conductors

Layered organic superconductors are on the verge of the Mott insulator. We use Gutzwiller variational method to study a Hubbard model including a spin exchange coupling term. The ground state is found to be a Gossamer superconductor at small on-site Coulomb repulsion U and an antiferromagnetic Mott insulator at large U, separated by a first order phase transition. Our theory is qualitatively consistent with major experiments reported in organic superconductors.Comment: 5 pages, 3 figure

Reply to "Comment on 'Fano resonance for Anderson Impurity Systems' "

In a recent Comment, Kolf et al. (cond-mat/0503669) state that our analysis of the Fano resonance for Anderson impurity systems [Luo et al., Phys. Rev. Lett 92, 256602 (2004)] is incorrect. Here we want to point out that their comments are not based on firm physical results and their criticisms are unjustified and invalid.Comment: 1 page, 1 figure, to appear in PR

Quark deconfinement phase transition for improved quark mass density-dependent model

By using the finite temperature quantum field theory, we calculate the finite temperature effective potential and extend the improved quark mass density-dependent model to finite temperature. It is shown that this model can not only describe the saturation properties of nuclear matter, but also explain the quark deconfinement phase transition successfully. The critical temperature is given and the effect of $\omega$- meson is addressed.Comment: 18 pages, 7 figure

Neutron scattering study of commensurate magnetic ordering in single crystal CeSb2_2

Temperature and field-dependent magnetization $M(H,T)$ measurements and neutron scattering study of a single crystal CeSb$_2$ are presented. Several anomalies in the magnetization curves have been confirmed at low magnetic field, i.e., 15.6 K, 12 K, and 9.8 K. These three transitions are all metamagnetic transitions (MMT), which shift to lower temperatures as the magnetic field increases. The anomaly at 15.6 K has been suggested as paramagnetic (PM) to ferromagnetic (FM) phase transition. The anomaly located at around 12 K is antiferromagnetic-like transition, and this turning point will clearly split into two when the magnetic field $H\geq0.2$ T. Neutron scattering study reveals that the low temperature ground state of CeSb$_2$ orders antiferromagnetically with commensurate propagation wave vectors $\textbf{k}=(-1,\pm1/6,0)$ and $\textbf{k}=(\pm1/6,-1,0)$, with N\'eel temperature $T_N\sim9.8$ K. This transition is of first-order, as shown in the hysteresis loop observed by the field cooled cooling (FCC) and field cooled warming (FCW) processes.Comment: 7 pages,9 figure