Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: A sequential molecular dynamics/quantum mechanical approach

The dynamic polarizability and optical absorption spectrum of liquid water in the 6-15 eV energy range are investigated by a sequential molecular dynamics (MD)/quantum mechanical approach. The MD simulations are based on a polarizable model for liquid water. Calculation of electronic properties relies on time-dependent density functional and equation-of-motion coupled-cluster theories. Results for the dynamic polarizability, Cauchy moments, S(-2), S(-4), S(-6), and dielectric properties of liquid water are reported. The theoretical predictions for the optical absorption spectrum of liquid water are in good agreement with experimental information.

Event structure and double helicity asymmetry in jet production from polarized p plus p collisions at root s=200 GeV

We report on the event structure and double helicity asymmetry (A(LL)) of jet production in longitudinally polarized p + p collisions at root s = 200 GeV. Photons and charged particles were measured by the PHENIX experiment at midrapidity vertical bar eta vertical bar < 0.35 with the requirement of a high-momentum (> 2 GeV/c) photon in the event. Event structure, such as multiplicity, p(T) density and thrust in the PHENIX acceptance, were measured and compared with the results from the PYTHIA event generator and the GEANT detector simulation. The shape of jets and the underlying event were well reproduced at this collision energy. For the measurement of jet A(LL), photons and charged particles were clustered with a seed-cone algorithm to obtain the cluster pT sum (p(T)(reco)). The effect of detector response and the underlying events on p(T)(reco) was evaluated with the simulation. The production rate of reconstructed jets is satisfactorily reproduced with the next-to-leading-order and perturbative quantum chromodynamics jet production cross section. For 4< p(T)(reco) < 12 GeV/c with an average beam polarization of < P > = 49% we measured Lambda(LL) = -0.0014 +/- 0.0037(stat) at the lowest p(T)(reco) bin (4-5 GeV= c) and -0.0181 +/- 0.0282(stat) at the highest p(T)(reco) bin (10-12 GeV= c) with a beam polarization scale error of 9.4% and a pT scale error of 10%. Jets in the measured p(T)(reco) range arise primarily from hard-scattered gluons with momentum fraction 0: 02 < x < 0: 3 according to PYTHIA. The measured A(LL) is compared with predictions that assume various Delta G(x) distributions based on the Gluck-Reya-Stratmann-Vogelsang parameterization. The present result imposes the limit -a.1 < integral(0.3)(0.02) dx Delta G(x, mu(2) = GeV2) < 0.4 at 95% confidence level or integral(0.3)(0.002) dx Delta G(x, mu(2) = 1 GeV2) < 0.5 at 99% confidence level.

Electronic properties of liquid ammonia: A sequential molecular dynamics/quantum mechanics approach

The electronic properties of liquid ammonia are investigated by a sequential molecular dynamics/quantum mechanics approach. Quantum mechanics calculations for the liquid phase are based on a reparametrized hybrid exchange-correlation functional that reproduces the electronic properties of ammonia clusters [(NH(3))(n); n=1-5]. For these small clusters, electron binding energies based on Green's function or electron propagator theory, coupled cluster with single, double, and perturbative triple excitations, and density functional theory (DFT) are compared. Reparametrized DFT results for the dipole moment, electron binding energies, and electronic density of states of liquid ammonia are reported. The calculated average dipole moment of liquid ammonia (2.05 +/- 0.09 D) corresponds to an increase of 27% compared to the gas phase value and it is 0.23 D above a prediction based on a polarizable model of liquid ammonia [Deng , J. Chem. Phys. 100, 7590 (1994)]. Our estimate for the ionization potential of liquid ammonia is 9.74 +/- 0.73 eV, which is approximately 1.0 eV below the gas phase value for the isolated molecule. The theoretical vertical electron affinity of liquid ammonia is predicted as 0.16 +/- 0.22 eV, in good agreement with the experimental result for the location of the bottom of the conduction band (-V(0)=0.2 eV). Vertical ionization potentials and electron affinities correlate with the total dipole moment of ammonia aggregates. (c) 2008 American Institute of Physics.

Slavnov-Taylor identities for the 2+1 dimensional noncommutative CPN-1 model

In the context of the 1/N expansion, the validity of the Slavnov-Taylor identity relating three- and two-point functions for the 2 + 1-dimensional noncommutative CP(N-1) model is investigated, up to subleading 1/N order, in the Landau gauge.

Thermal Transport and Strong Mass Renormalization in NiCl(2)-4SC(NH(2))(2)

Several quantum paramagnets exhibit magnetic-field-induced quantum phase transitions to an anti-ferromagnetic state that exists for H(c1) <= H <= H(c2). For some of these compounds, there is a significant asymmetry between the low-and high-field transitions. We present specific heat and thermal conductivity measurements in NiCl(2)-4SC(NH(2))(2), together with calculations which show that the asymmetry is caused by a strong mass renormalization due to quantum fluctuations for H <= H(c1) that are absent for H >= H(c2). We argue that the enigmatic lack of asymmetry in thermal conductivity is due to a concomitant renormalization of the impurity scattering.

Unraveling effects of disorder on the electronic structure of SiO(2) from first principles

We present a first-principles systematic study of the electronic structure of SiO(2) including the crystalline polymorphs alpha quartz and beta cristobalite, and different types of disorder leading to the amorphous phase. We start from calculations within density functional theory and proceed to more sophisticated quasiparticle calculations according to the GW scheme. Our results show that different origins of disorder have also different impact on atomic and electronic-density fluctuations, which affect the electronic structure and, in particular, the size of the mobility gap in each case.

Logarithmic contribution to the electrical resistivity in (Ru(1-x)Ir(x))Sr(2)GdCu(2)O(8) compounds

A systematic study of magnetoresistance and dc magnetization was conducted in polycrystalline (Ru(1-x)Ir(x))Sr(2)GdCu(2)O(8) [(Ru,Ir)-1212] compounds, for 0 <= x <= 0.15. We found that a deviation from linearity in the normal-state electrical resistivity (rho) curves for temperatures below the magnetic transition temperature T(M) < 130 K can be properly described by a logarithmic term. The prefactor C(x, H) of this anomalous ln T contribution to rho(T) increases linearly with the Ir concentration, and diminishes rapidly with increasing applied magnetic field up to H approximate to 4 T, merging with the C(0,H) curve at higher magnetic fields. Correlation with magnetic susceptibility measurements supports a scenario of local perturbations in the orientation of Ru moments induced in the neighborhood of the Ir ions, therefore acting as scattering centers. The linear dependence of the prefactor C(x,H=0) and the superconducting transition temperature T(SC) on x points to a common source for the resistivity anomaly and the reduction in T(SC), suggesting that the CuO(2) and RuO(2) layers are not decoupled.

Accurate prediction of the Si/SiO(2) interface band offset using the self-consistent ab initio DFT/LDA-1/2 method

We use the density functional theory/local-density approximation (DFT/LDA)-1/2 method [L. G. Ferreira , Phys. Rev. B 78, 125116 (2008)], which attempts to fix the electron self-energy deficiency of DFT/LDA by half-ionizing the whole Bloch band of the crystal, to calculate the band offsets of two Si/SiO(2) interface models. Our results are similar to those obtained with a ""state-of-the-art"" GW approach [R. Shaltaf , Phys. Rev. Lett. 100, 186401 (2008)], with the advantage of being as computationally inexpensive as the usual DFT/LDA. Our band gap and band offset predictions are in excellent agreement with experiments.

Critical behavior of the magnetization in the spin-gapped system NiCl(2)-4SC (NH(2))(2)

We report accurate magnetization measurements on the spin-gap compound NiCl(2)-4SC (NH(2))(2) around the low portion of the magnetic induced phase ordering. The critical density of the magnetization at the phase boundary is analyzed in terms of a Bose-Einstein condensation (BEC) of bosonic particles, and the boson interaction strength is obtained as upsilon(0)=0.61 meV. The detailed analysis of the magnetization data across the transition leads to the conclusion for the preservation of the U(1) symmetry, as required for BEC. (c) 2009 American Institute of Physics. [DOI: 10.1063/1.3055265]

Critical Properties at the Field-Induced Bose-Einstein Condensation in NiCl(2)-4SC(NH(2))(2)

We report new magnetization measurements on the spin-gap compound NiCl(2)-4SC(NH(2))(2) at the low-field boundary of the magnetic field-induced ordering. The critical density of the magnetization is analyzed in terms of a Bose-Einstein condensation of bosonic quasiparticles. The analysis of the magnetization at the transition leads to the conclusion for the preservation of the U(1) symmetry, as required for Bose-Einstein condensation. The experimental data are well described by quantum Monte Carlo simulations.

Direct Measurement of the Bose-Einstein Condensation Universality Class in NiCl(2)-4SC(NH(2))(2) at Ultralow Temperatures

In this work, we demonstrate field-induced Bose-Einstein condensation (BEC) in the organic compound NiCl(2)-4SC(NH(2))(2) using ac susceptibility measurements down to 1 mK. The Ni S=1 spins exhibit 3D XY antiferromagnetism between a lower critical field H(c1)similar to 2 T and a upper critical field H(c2)similar to 12 T. The results show a power-law temperature dependence of the phase transition line H(c1)(T)-H(c1)(0)=aT(alpha) with alpha=1.47 +/- 0.10 and H(c1)(0)=2.053 T, consistent with the 3D BEC universality class. Near H(c2), a kink was found in the phase boundary at approximately 150 mK.

Unusual magneto-optical phenomenon reveals low energy spin dispersion in the spin-1 anisotropic Heisenberg antiferromagnetic chain system NiCl(2)-4SC(NH(2))(2)

Electron paramagnetic resonance measurements of NiCl(2)-4SC(NH(2))(2) reveal the low-energy spin dispersion, including a magnetic-field interval in which the two-magnon continuum is within k(B)T of the ground state, allowing a continuum of excitations over a range of k states, rather than only the k=0 single-magnon excitations. This produces a novel Y shape in the frequency-field EPR spectrum measured at T >= 1.5 K. Since the interchain coupling J(perpendicular to)< k(B)T, this shape can be reproduced by a single S=1 antiferromagnetic Heisenberg chain with a strong easy-plane single-ion anisotropy. Importantly, the combination of experiment and modeling we report herein demonstrates a powerful approach to probing spin dispersion in a wide range of interacting magnetic systems without the stringent sample requirements and complications associated with inelastic scattering experiments.

Amorphous HfO(2) and Hf(1-x)Si(x)O via a melt-and-quench scheme using ab initio molecular dynamics

We have performed ab initio molecular dynamics simulations to generate an atomic structure model of amorphous hafnium oxide (a-HfO(2)) via a melt-and-quench scheme. This structure is analyzed via bond-angle and partial pair distribution functions. These results give a Hf-O average nearest-neighbor distance of 2.2 angstrom, which should be compared to the bulk value, which ranges from 1.96 to 2.54 angstrom. We have also investigated the neutral O vacancy and a substitutional Si impurity for various sites, as well as the amorphous phase of Hf(1-x)Si(x)O(2) for x=0.25, 0375, and 0.5.

Spin dynamics of NiCl(2)-4SC(NH(2))(2) in the field-induced ordered phase

NiCl(2)-4SC(NH(2))(2) (known as DTN) is a spin-1 material with a strong single-ion anisotropy that is regarded as a new candidate for Bose-Einstein condensation (BEC) of spin degrees of freedom. We present a systematic study of the low-energy excitation spectrum of DTN in the field-induced magnetically ordered phase by means of high-field electron spin resonance measurements at temperatures down to 0.45 K. We argue that two gapped modes observed in the experiment can be consistently interpreted within a four-sublattice antiferromagnet model with a finite interaction between two tetragonal subsystems and unbroken axial symmetry. The latter is crucial for the interpretation of the field-induced ordering in DTN in terms of BEC.

First-principles study of the adsorption of atomic and molecular hydrogen on BC(2)N nanotubes

The adsorption of atomic and molecular hydrogen on armchair and zigzag boron carbonitride nanotubes is investigated within the ab initio density functional theory. The adsorption of atomic H on the BC(2)N nanotubes presents properties which are promising for nanoelectronic applications. Depending on the adsorption site for the H, the Fermi energy moves toward the bottom of the conduction band or toward the top of the valence band, leading the system to exhibit donor or acceptor characteristics, respectively. The H(2) molecules are physisorbed on the BC(2)N surface for both chiralities. The binding energies for the H(2) molecules are slightly dependent on the adsorption site, and they are near to the range to work as a hydrogen storage medium.