Magnetic model for Ba_2Cu_3O_4Cl_2

Ba_2Cu_3O_4Cl_2 consists of two types of copper atoms, Cu(A) and Cu(B). We study the corresponding Heisenberg model with three antiferromagnetic couplings, J_AA, J_BB and J_AB. We find interesting frustration effects due to the coupling J_AB.Comment: 6 pages, LaTeX, 3 eps figures, to appear in JMM

Complete set of polarization transfer coefficients for the 3He(p,n){}^{3}{\rm He}(p,n) reaction at 346 MeV and 0 degrees

We report measurements of the cross-section and a complete set of polarization transfer coefficients for the ${}^{3}{\rm He}(p,n)$ reaction at a bombarding energy $T_p$ = 346 MeV and a reaction angle $\theta_{\rm lab}$ = $0^{\circ}$. The data are compared with the corresponding free nucleon-nucleon values on the basis of the predominance of quasi-elastic scattering processes. Significant discrepancies have been observed in the polarization transfer $D_{LL}(0^{\circ})$, which are presumably the result of the three-proton $T$ = 3/2 resonance. The spin--parity of the resonance is estimated to be $1/2^-$, and the distribution is consistent with previous results obtained for the same reaction at $T_p$ = 48.8 MeV.Comment: 4 figures, Accepted for publication in Physical Review

Thin Ice Target for 16^{16}O(p,p') experiment

A windowless and self-supporting ice target is described. An ice sheet with a thickness of 29.7 mg/cm$^2$ cooled by liquid nitrogen was placed at the target position of a magnetic spectrometer and worked stably in the $^{16}$O$(p,p')$ experiment at $E_{p}=392$ MeV. Background-free spectra were obtained.Comment: 14 pages, 4 figures, Nucl. Instr. & Meth. A (in press

Transport Properties, Thermodynamic Properties, and Electronic Structure of SrRuO3

SrRuO$_3$ is a metallic ferromagnet. Its electrical resistivity is reported for temperatures up to 1000K; its Hall coefficient for temperatures up to 300K; its specific heat for temperatures up to 230K. The energy bands have been calculated by self-consistent spin-density functional theory, which finds a ferromagnetic ordered moment of 1.45$\mu_{{\rm B}}$ per Ru atom. The measured linear specific heat coefficient $\gamma$ is 30mJ/mole, which exceeds the theoretical value by a factor of 3.7. A transport mean free path at room temperature of $\approx 10 \AA$ is found. The resistivity increases nearly linearly with temperature to 1000K in spite of such a short mean free path that resistivity saturation would be expected. The Hall coefficient is small and positive above the Curie temperature, and exhibits both a low-field and a high-field anomalous behavior below the Curie temperature.Comment: 6 pages (latex) and 6 figures (postscript, uuencoded.) This paper will appear in Phys. Rev. B, Feb. 15, 199

Performance of the neutron polarimeter NPOL3 for high resolution measurements

We describe the neutron polarimeter NPOL3 for the measurement of polarization transfer observables $D_{ij}$ with a typical high resolution of $\sim$300 keV at $T_n$ $\simeq$ 200 MeV. The NPOL3 system consists of three planes of neutron detectors. The first two planes for neutron polarization analysis are made of 20 sets of one-dimensional position-sensitive plastic scintillation counters with a size of 100 cm $\times$ 10 cm $\times$ 5 cm, and they cover the area of 100 $\times$ 100 $\mathrm{cm}^2$. The last plane for detecting doubly scattered neutrons or recoiled protons is made of the two-dimensional position-sensitive liquid scintillation counter with a size of 100 cm $\times$ 100 cm $\times$ 10 cm. The effective analyzing powers $A_{y;\mathrm{eff}}$ and double scattering efficiencies $\epsilon_{\mathrm{D.S.}}$ were measured by using the three kinds of polarized neutrons from the ${}^{2}{\rm H}(\vec{p},\vec{n})pp$, ${}^{6}{\rm Li}(\vec{p},\vec{n}){}^{6}{\rm Be}(\mathrm{g.s.})$, and ${}^{12}{\rm C}(\vec{p},\vec{n}){}^{12}{\rm N}(\mathrm{g.s.})$ reactions at $T_p$ = 198 MeV. The performance of NPOL3 defined as $\epsilon_{\mathrm{D.S.}}(A_{y;\mathrm{eff}})^2$ are similar to that of the Indiana Neutron POLarimeter (INPOL) by taking into account for the counter configuration difference between these two neutron polarimeters.Comment: 28 pages, 18 figures, submitted to Nucl. Instrum. Methods Phys. Res.

Confirmation of Anomalous Dynamical Arrest in attractive colloids: a molecular dynamics study

Previous theoretical, along with early simulation and experimental, studies have indicated that particles with a short-ranged attraction exhibit a range of new dynamical arrest phenomena. These include very pronounced reentrance in the dynamical arrest curve, a logarithmic singularity in the density correlation functions, and the existence of `attractive' and `repulsive' glasses. Here we carry out extensive molecular dynamics calculations on dense systems interacting via a square-well potential. This is one of the simplest systems with the required properties, and may be regarded as canonical for interpreting the phase diagram, and now also the dynamical arrest. We confirm the theoretical predictions for re-entrance, logarithmic singularity, and give the first direct evidence of the coexistence, independent of theory, of the two coexisting glasses. We now regard the previous predictions of these phenomena as having been established.Comment: 15 pages,15 figures; submitted to Phys. Rev.

Tight-binding parameters and exchange integrals of Ba_2Cu_3O_4Cl_2

Band structure calculations for Ba_2Cu_3O_4Cl_2 within the local density approximation (LDA) are presented. The investigated compound is similar to the antiferromagnetic parent compounds of cuprate superconductors but contains additional Cu_B atoms in the planes. Within the LDA, metallic behavior is found with two bands crossing the Fermi surface (FS). These bands are built mainly from Cu 3d_{x^2-y^2} and O 2p_{x,y} orbitals, and a corresponding tight-binding (TB) model has been parameterized. All orbitals can be subdivided in two sets corresponding to the A- and B-subsystems, respectively, the coupling between which is found to be small. To describe the experimentally observed antiferromagnetic insulating state, we propose an extended Hubbard model with the derived TB parameters and local correlation terms characteristic for cuprates. Using the derived parameter set we calculate the exchange integrals for the Cu_3O_4 plane. The results are in quite reasonable agreement with the experimental values for the isostructural compound Sr_2Cu_3O_4Cl_2.Comment: 5 pages (2 tables included), 4 ps-figure

Neutron Scattering study of Sr_2Cu_3O_4Cl_2

We report a neutron scattering study on the tetragonal compound Sr_2Cu_3O_4Cl_2, which has two-dimensional (2D) interpenetrating Cu_I and Cu_{II} subsystems, each forming a S=1/2 square lattice quantum Heisenberg antiferromagnet (SLQHA). The mean-field ground state is degenerate, since the inter-subsystem interactions are geometrically frustrated. Magnetic neutron scattering experiments show that quantum fluctuations lift the degeneracy and cause a 2D Ising ordering of the Cu_{II} subsystem. Due to quantum fluctuations a dramatic increase of the Cu_I out-of-plane spin-wave gap is also observed. The temperature dependence and the dispersion of the spin-wave energy are quantitatively explained by spin-wave calculations which include quantum fluctuations explicitly. The values for the nearest-neighbor superexchange interactions between the Cu_I and Cu_{II} ions and between the Cu_{II} ions are determined experimentally to be J_{I-II} = -10(2)meV and J_{II}= 10.5(5)meV, respectively. Due to its small exchange interaction, J_{II}, the 2D dispersion of the Cu_{II} SLQHA can be measured over the whole Brillouin zone with thermal neutrons, and a novel dispersion at the zone boundary, predicted by theory, is confirmed. The instantaneous magnetic correlation length of the Cu_{II} SLQHA is obtained up to a very high temperature, T/J_{II}\approx 0.75. This result is compared with several theoretical predictions as well as recent experiments on the S=1/2 SLQHA.Comment: Figures and equations are rearrange

Electron affinities of the first- and second- row atoms: benchmark ab initio and density functional calculations

A benchmark ab initio and density functional (DFT) study has been carried out on the electron affinities of the first- and second-row atoms. The ab initio study involves basis sets of $spdfgh$ and $spdfghi$ quality, extrapolations to the 1-particle basis set limit, and a combination of the CCSD(T), CCSDT, and full CI electron correlation methods. Scalar relativistic and spin-orbit coupling effects were taken into account. On average, the best ab initio results agree to better than 0.001 eV with the most recent experimental results. Correcting for imperfections in the CCSD(T) method improves the mean absolute error by an order of magnitude, while for accurate results on the second-row atoms inclusion of relativistic corrections is essential. The latter are significantly overestimated at the SCF level; for accurate spin-orbit splitting constants of second-row atoms inclusion of (2s,2p) correlation is essential. In the DFT calculations it is found that results for the 1st-row atoms are very sensitive to the exchange functional, while those for second-row atoms are rather more sensitive to the correlation functional. While the LYP correlation functional works best for first-row atoms, its PW91 counterpart appears to be preferable for second-row atoms. Among ``pure DFT'' (nonhybrid) functionals, G96PW91 (Gill 1996 exchange combined with Perdew-Wang 1991 correlation) puts in the best overall performance. The best results overall are obtained with the 1-parameter hybrid modified Perdew-Wang (mPW1) exchange functionals of Adamo and Barone [J. Chem. Phys. {\bf 108}, 664 (1998)], with mPW1LYP yielding the best results for first-row, and mPW1PW91 for second-row atoms. Indications exist that a hybrid of the type $a$ mPW1LYP + $(1-a)$ mPW1PW91 yields better results than either of the constituent functionals.Comment: Phys. Rev. A, in press (revised version, review of issues concerning DFT and electron affinities added