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.

High p(T) nonphotonic electron production in p plus p collisions at root s=200 GeV

We present the measurement of nonphotonic electron production at high transverse momentum (p(T) > 2.5 GeV/c) in p + p collisions at root s = 200 GeV using data recorded during 2005 and 2008 by the STAR experiment at the Relativistic Heavy Ion Collider (RHIC). The measured cross sections from the two runs are consistent with each other despite a large difference in photonic background levels due to different detector configurations. We compare the measured nonphotonic electron cross sections with previously published RHIC data and perturbative quantum chromodynamics calculations. Using the relative contributions of B and D mesons to nonphotonic electrons, we determine the integrated cross sections of electrons (e++e-2/2) at 3 GeV/c < p(T) < 10 GeV/c from bottom and charm meson decays to be [(d sigma((B -> e)+(B -> D -> e))/(dy(e))](ye=0) 4.0 +/- 0.5(stat) +/- 1.1(syst) nb and [(d sigma(D -> e))/(dy(e))](ye=0) = 6.2 +/- 0.7(stat) +/- 1.5(syst) nb, respectively.

Strange and multistrange particle production in Au plus Au collisions at root s(NN)=62.4 GeV

We present results on strange and multistrange particle production in Au + Au collisions at root s(NN) = 62.4 GeV as measured with the STAR detector at RHIC. Midrapidity transverse momentum spectra and integrated yields of K(S)(0), Lambda, Xi, and Omega and their antiparticles are presented for different centrality classes. The particle yields and ratios follow a smooth energy dependence. Chemical freeze-out parameters, temperature, baryon chemical potential, and strangeness saturation factor obtained from the particle yields are presented. Intermediate transverse momentum (p(T)) phenomena are discussed based on the ratio of the measured baryon-to-meson spectra and nuclear modification factor. The centrality dependence of various measurements presented show a similar behavior as seen in Au + Au collisions at root s(NN) = 200 GeV.

Balance functions from Au+Au, d+Au, and p+p collisions at root s(NN)=200 GeV

Balance functions have been measured for charged-particle pairs, identified charged-pion pairs, and identified charged-kaon pairs in Au + Au, d + Au, and p + p collisions at root s(NN) = 200 GeV at the Relativistic Heavy Ion Collider using the STAR detector. These balance functions are presented in terms of relative pseudorapidity, Delta eta, relative rapidity, Delta y, relative azimuthal angle, Delta phi, and invariant relative momentum, q(inv). For charged-particle pairs, the width of the balance function in terms of Delta eta scales smoothly with the number of participating nucleons, while HIJING and UrQMD model calculations show no dependence on centrality or system size. For charged-particle and charged-pion pairs, the balance functions widths in terms of Delta eta and Delta y are narrower in central Au + Au collisions than in peripheral collisions. The width for central collisions is consistent with thermal blast-wave models where the balancing charges are highly correlated in coordinate space at breakup. This strong correlation might be explained by either delayed hadronization or limited diffusion during the reaction. Furthermore, the narrowing trend is consistent with the lower kinetic temperatures inherent to more central collisions. In contrast, the width of the balance function for charged-kaon pairs in terms of Delta y shows little centrality dependence, which may signal a different production mechanism for kaons. The widths of the balance functions for charged pions and kaons in terms of q(inv) narrow in central collisions compared to peripheral collisions, which may be driven by the change in the kinetic temperature.

gamma cross section in p plus p collisions at root s=200 GeV

We report on a measurement of the gamma(1S + 2S + 3S) -> e(+)e(-) cross section at midrapidity in p + p collisions at root s = 200 GeV. We find the cross section to be 114 +/- 38(stat + fit)(-24)(+23)(syst) pb. Perturbative QCD calculations at next-to-leading order in the color evaporation model are in agreement with our measurement, while calculations in the color singlet model underestimate it by 2 sigma. Our result is consistent with the trend seen in world data as a function of the center-of-mass energy of the collision and extends the availability of gamma data to RHIC energies. The dielectron continuum in the invariant-mass range near the gamma is also studied to obtain a combined yield of e(+)e(-) pairs from the sum of the Drell-Yan process and b-(b) over bar production.

Three-Particle Coincidence of the Long Range Pseudorapidity Correlation in High Energy Nucleus-Nucleus Collisions

We report the first three-particle coincidence measurement in pseudorapidity (Delta eta) between a high transverse momentum (p(perpendicular to)) trigger particle and two lower p(perpendicular to) associated particles within azimuth |Delta phi| < 0.7 in root s(NN) = 200 GeV d + Au and Au + Au collisions. Charge ordering properties are exploited to separate the jetlike component and the ridge (long range Delta eta correlation). The results indicate that the correlation of ridge particles are uniform not only with respect to the trigger particle but also between themselves event by event in our measured Delta eta. In addition, the production of the ridge appears to be uncorrelated to the presence of the narrow jetlike component.

Elastic scattering and total reaction cross sections for the (8)Li+(12)C system

The elastic-scattering angular distribution for (8)Li on (12)C has been measured at E(LAB) = 23.9 MeV with (8)Li radioactive nuclear beam produced by the Radioactive Ion Beams in Brazil facility. This angular distribution was analyzed in terms of optical-model with Woods-Saxon and double-folding Sao Paulo potential. The roles of the breakup and inelastic channels were also investigated with cluster folding and deformed potentials, respectively, through coupled-channels calculations. The angular distribution for the proton-transfer (12)C((8)Li, (9)Be)(11)B reaction was also measured at the same energy. The spectroscopic factor for the <(9)Be|(8)Li + p > bound system was obtained and compared with shell-model calculations and with other experimental values. Total reaction cross sections for the present system were also extracted from the elastic-scattering analysis. A systematic of the reduced reaction cross sections obtained from the present and published data on (6,7,8)Li isotopes on (12)C was performed as a function of energy.

Possible hyperdeformed band in (36)Ar observed in (12)C+(24)Mg elastic scattering

Fifteen strongly oscillating angular distributions of the elastic scattering of (12)C + (24)Mg at energies around the Coulomb barrier (E(c.m). = 10.67-16.00 MeV) are reproduced by adding five Breit-Wigner resonance terms to the l = 2, 4, 6, 7, and 8 elastic S matrix. The nonresonant, background elastic scattering S matrix S(l)(0) is calculated using the Sao Paulo potential. The J = 2, 4, 6, 7, and 8 (h) over bar molecular resonances fit well into a rotational molecular band, together with other higher lying resonances observed in the (16)O + (20)Ne elastic scattering. We propose that the presently observed, largely deformed molecular band corresponds to the hyperdeformed band, which has been found previously in alpha-cluster calculations, as well as in a new Nilsson model calculation. Systematic study of its possible clusterizations predicts the preference of the (12)C + (24)Mg and (16)O + (20)Ne molecular structure, in accordance with our present results.