Polyhedral units and network connectivity in calcium aluminosilicate glasses from high-energy x-ray diffraction

Structure factors for Cax/2AlxSi1-xO2 glasses (x=0,0.25,0.5,0.67) extended to a wave vector of magnitude Q= 40 1/A have been obtained by high-energy x-ray diffraction. For the first time, it is possible to resolve the contributions of Si-O, Al-O and Ca-O coordination polyhedra to the experimental atomic pair distribution functions (PDF). It has been found that both Si and Al are four-fold coordinated and so participate in a continuous tetrahedral network at low values of x. The number of network breaking defects in the form of non-bridging oxygens (NBO's) increases slowly with x until x=0.5 (NBO's ~ 10% at x=0.5). By x=0.67 the network breaking defects become significant as evidenced by the significant drop in the average coordination number of Si. By contrast, Al-O tetrahedra remain free of NBO's and fully integrated in the Al/Si-O network for all values of x. Calcium maintains a rather uniform coordination sphere of approximately 5 oxygen atoms for all values of x. The results suggest that not only Si/Al-O tetrahedra but Ca-O polyhedra, too, play a role in determining the glassy structure

Configuration Mixing within the Energy Density Functional Formalism: Removing Spurious Contributions from Non-Diagonal Energy Kernels

Multi-reference calculations along the lines of the Generator Coordinate Method or the restoration of broken symmetries within the nuclear Energy Density Functional (EDF) framework are becoming a standard tool in nuclear structure physics. These calculations rely on the extension of a single-reference energy functional, of the Gogny or the Skyrme types, to non-diagonal energy kernels. There is no rigorous constructive framework for this extension so far. The commonly accepted way proceeds by formal analogy with the expressions obtained when applying the generalized Wick theorem to the non-diagonal matrix element of a Hamilton operator between two product states. It is pointed out that this procedure is ill-defined when extended to EDF calculations as the generalized Wick theorem is taken outside of its range of applicability. In particular, such a procedure is responsible for the appearance of spurious divergences and steps in multi-reference EDF energies, as was recently observed in calculations restoring particle number or angular momentum. In the present work, we give a formal analysis of the origin of this problem for calculations with and without pairing, i.e. constructing the density matrices from either Slater determinants or quasi-particle vacua. We propose a correction to energy kernels that removes the divergences and steps, and which is applicable to calculations based on any symmetry restoration or generator coordinate. The method is formally illustrated for particle number restoration and is specified to configuration mixing calculations based on Slater determinants.Comment: 27 pages, 1 figure, accepted for publication in PR

High real-space resolution measurement of the local structure of Ga_1-xIn_xAs using x-ray diffraction

High real-space resolution atomic pair distribution functions (PDF)s from the alloy series Ga_1-xIn_xAs have been obtained using high-energy x-ray diffraction. The first peak in the PDF is resolved as a doublet due to the presence of two nearest neighbor bond lengths, Ga-As and In-As, as previously observed using XAFS. The widths of nearest, and higher, neighbor pairs are analyzed by separating the strain broadening from the thermal motion. The strain broadening is five times larger for distant atomic neighbors as compared to nearest neighbors. The results are in agreement with model calculations.Comment: 4 pages, 5 figure

Evidence for charge localization in the ferromagnetic phase of La_(1-x)Ca_(x)MnO_3 from High real-space-resolution x-ray diffraction

High real-space-resolution atomic pair distribution functions of La_(1-x)Ca_(x)MnO_3 (x=0.12, 0.25 and 0.33) have been measured using high-energy x-ray powder diffraction to study the size and shape of the MnO_6 octahedron as a function of temperature and doping. In the paramagnetic insulating phase we find evidence for three distinct bond-lengths (~ 1.88, 1.95 and 2.15A) which we ascribe to Mn^{4+}-O, Mn^{3+}-O short and Mn^{3+}-O long bonds respectively. In the ferromagnetic metallic (FM) phase, for x=0.33 and T=20K, we find a single Mn-O bond-length; however, as the metal-insulator transition is approached either by increasing T or decreasing x, intensity progressively appears around r=2.15 and in the region 1.8 - 1.9A suggesting the appearance of Mn^{3+}-O long bonds and short Mn^{4+}-O bonds. This is strong evidence that charge localized and delocalized phases coexist close to the metal-insulator transition in the FM phase.Comment: 8 pages, 8 postscript figures, submitted to Phys. Rev.

Co-existing structures in 105Ru

New positive-parity states, having a band-like structure, were observed in 105Ru. The nucleus was produced in induced fission reaction and the prompt gamma-rays, emitted from the fragments, were detected by the EUROBALL III multi-detector array. The partial scheme of excited 105Ru levels is analyzed within the Triaxial-Rotor-plus-Particle approach

Quadrupole deformations of neutron-drip-line nuclei studied within the Skyrme Hartree-Fock-Bogolyubov approach

We introduce a local-scaling point transformation to allow for modifying the asymptotic properties of the deformed three-dimensional Cartesian harmonic oscillator wave functions. The resulting single-particle bases are very well suited for solving the Hartree-Fock-Bogoliubov equations for deformed drip-line nuclei. We then present results of self-consistent calculations performed for the Mg isotopes and for light nuclei located near the two-neutron drip line. The results suggest that for all even-even elements with $Z$=10--18 the most weakly-bound nucleus has an oblate ground-state shape.Comment: 20 pages, 7 figure

New Discrete Basis for Nuclear Structure Studies

A complete discrete set of spherical single-particle wave functions for studies of weakly-bound many-body systems is proposed. The new basis is obtained by means of a local-scale point transformation of the spherical harmonic oscillator wave functions. Unlike the harmonic oscillator states, the new wave functions decay exponentially at large distances. Using the new basis, characteristics of weakly-bound orbitals are analyzed and the ground state properties of some spherical doubly-magic nuclei are studied. The basis of the transformed harmonic oscillator is a significant improvement over the harmonic oscillator basis, especially in studies of exotic nuclei where the coupling to the particle continuum is important.Comment: 13 pages, RevTex, 6 p.s. figures, submitted to Phys. Rev.