Calculation of local insulating structure of CaCuO2 with interplanar oxygen defects

The electronic band structures of CaCuO₂ with various planar structures have been computed with the spin polarized, full potential pseudofunction method. The perfect tetragonal structure has metallic bands. If the CuO plane is puckered as proposed on the basis of pulsed neutron experiments, a semi-metallic-like behavior is found. When some of the oxygen atoms are moved from the basal plane into interplanar sites that are coplanar with Ca, an insulating ground state is obtained with antiferromagnetic moments of 0.21 _B . Around this interplanar oxygen defect site, the charge and magnetic moment distributions resemble those of a CuO chain structure with strong coupling to Cu atoms from different basal planes. Small displacements of defect oxygens at interplanar sites along the CaO planar directions produces large changes in band shape near E _F , suggesting strong electron-lattice coupling. The coupling is much weaker for displacements of O atoms within the CuO basal plane. Such interplanar defects could occur in superconducting cuprates and thus create small insulating regions for the pinning of magnetic flux lines.     

Chemisorptive bonding of carbon monoxide on nickel (001): Formulation and application of a new pseudofunctional electron muffin tin approach

The nature of chemisorptive bonding of carbon monoxide on single-crystal transition metal surfaces, particularly Ni(001) and Fe(110) is reviewed in terms of valence-level shifts in photoemission, characteristic stretching frequencies, two-dimensional electron-band structure and adsorbate-site location. The experimentally determined data for many of these parameters are critically compared to a first-principle, total-energy slab-calculation approach developed by the writers called the pseudo-functional (PSF) method and conclusions made on the microscopic parameters for CO chemisorption and chemical-bond formation.Supported primarily by the National Science Foundation and the E.I. duPont de Nemours Company     

New interpretation of surface states in W and Mo

The linear combination of muffin tin orbirtals (LCMTO) technique has been used to calculate surface states in the s, dz² band gap of W and Mo. These states are found to be very sensitive to surface reconstruction effects in that they become more localized and their energies shift by ～ 0.08 Ry. Furthermore, reconstruction reduces the dangling bond charge density in the vacuum region.     

Temperature dependent energy bands and the metal-nonmetal transition in NiS

The LCMTO (linear combination of muffin-tin orbitals) technique has been used to calculate the first temperature dependent energy bands for a transtion metal compound. The particular compound studied was hexagonal NiS which undergoes a first-order metal-to-nonmetal transition as the temperature is lowered below 264K. We find the bands to agree well with XPS data and that the Sp bands overlap the bottom of the d bands as predicted by White and Mott. This p-d overlap, which reduces the correlation energy, is found to increase with temperature as a result of lattice vibrations whereas the lattice distortion accompanying the transition has very little effect on the energy bands. This suggests that the Mott-Hubbard transition in NiS is driven by the Debye-Waller modification of the potential and not the lattice distortion as suggested by White and Mott.     

Spherically symmetric inhomogeneous dust collapse in higher dimensional space-time and cosmic censorship hypothesis

We consider a collapsing spherically symmetric inhomogeneous dust cloud in higher dimensional space-time. We show that the central singularity of collapse can be a strong curvature or a weak curvature naked singularity depending on the initial density distribution.     

Scattering by small defects in the neighbourhood of a fluid-solid interface

The scattering of incident plane elastic waves by a varietyof different defects that lie upon a fluid-solid interface isconsidered here using matched asymptotic expansions. The expansionscheme is developed in terms of a parameter , the ratio of typicaldefect length scale to a typical wavelength of the incidentfield, taken to be small. Three different canonical situations occur and these are illustratedvia three specific examples treated here: a rigid strut, anedge crack, and a rigid strip. In each case the leading-ordermatching is performed to identify the leading-order contributionof the defect to the acoustic field in the far field. In particular,each defect is identified with a source of dipole response ininterfacial stress of displacement. It is shown in the limit as s<<s1 that in the inner problemsthe fluid and solid pieces uncouple in a particularly convenientmanner allowing analytical solutions to be deduced. These arethen matched with appropriate outer solutions.     

On a Simple Nonisothermal Adsorption Experiment with Organic Vapors and an Inertial Microbalance To Study the Surface Properties of Hybrid (Organic/Inorganic) Porous Materials

A nonisothermal adsorption experiment using a controlled flow of cyclopentane in the 333-313 K range is used to simultaneously estimate the specific surface area and micropore volume of a hybrid (organic/inorganic) alcogel. For reference, the method is also applied to an all-inorganic material with a more rigid structure, namely, a high surface area SiO(2)-Al(2)O(3). The proposed data analysis provides guidelines to determine whether adsorption data on a certain adsorbate/adsorbent system can be modeled effectively as a convolution of BET (meso- and macropore) and Dubinin-Radushkevitch (DR, micropore) contributions. Copyright 2000 Academic Press.     

Meson production in p + d reactions

Total and differential cross sections for the reactions p + d → ³He + m ⁰ with m=π, η and p + d → ³H+π⁺ were measured with the GEM detector at COSY for beam momenta between threshold and the maximum of the corresponding baryon resonance. For both reactions a strong forward-backward asymmetry was found. The data were compared with model calculations. The aspect of isospin symmetry breaking is studied. Representing the GEM Collaboration