Electric field gradient in Cu2O from band structure calculations

We have performed self-consistent full potential LAPW calculations of Cu₂O. Since the new results agree well with a previous muffin-tin calculation, it can be concluded that non-muffin-tin effects are relatively small in Cu₂O. By using the present self-consistent charge density, we, obtain the electric field gradient (EFG) at the Cu site without further approximations. Our theory yields a value of −0.85 e/au³, in good agreement with experiment but in contrast to a previous cluster calculation in which a positive sign of the EFG was obtained. The origin of the EFG and the discrepancies between our band structure and the cluster calculation is analyzed.     

Mössbauer Studies on Nanocrystalline Diol Capped γ-Fe2O3

Nanocrystalline indium (nano-In) was prepared with different particle sizes by electrochemical deposition. The temperature dependence of the local electric field gradient (EFG) of nano-In was investigated in a temperature range of 20–300 K using the probe ¹¹¹In for perturbed γγ angular correlation (PAC) experiments. The temperature dependence of the EFG of nano-In can be described by a (1−BT ^3/2) dependence as in bulk-In. It is shown that the low temperature value of the EFG and the proportionality constant B vary systematically with particle size.     

Identification of Defects in Semiconductors via their Electric Field Gradients

Recent theoretical calculations show for defect complexes in semiconductors, characterized by electric field gradients (EFG), that their chemical compositions, electronic charge states and the induced lattice relaxations can be obtained by comparing the experimental and calculated EFG. The experimental data are obtained by perturbed γγ angular correlation experiments and the calculations are performed using ab initio full potential methods in the framework of density functional theory. This revised version was published online in September 2006 with corrections to the Cover Date.     

Subthreshold and near threshold K+ meson photoproduction\newline on nuclei

The inclusive K⁺ meson production in photon–induced reactions in the near threshold and subthreshold energy regimes is analyzed with respect to the one–step (γN→K ⁺ Y, Y=Λ,Σ) incoherent production processes on the basis of an appropriate new folding model, which takes properly into account the struck target nucleon removal energy and internal momentum distribution (nucleon spectral function), extracted from recent quasielastic electron scattering experiments and from many–body calculations with realistic models of the NN interaction. Simple parametrizations for the total and differential cross sections of the K⁺ production in photon–nucleon collisions are presented. Comparison of the model calculations of the K⁺ differential cross sections for the reaction γ+C¹² in the threshold region with the existing experimental data is given, that displays the contributions to the K⁺ production at considered incident energies coming from the use of the single–particle part as well as high momentum and high removal energy part of the nucleon spectral function. Detailed predictions for the K⁺ total and differential cross sections from γH², γC¹² and γPb²⁰⁸ reactions at subthreshold and near threshold energies are provided. The influence of the uncertainties in the elementary K⁺ production cross sections on the K⁺ yield is explored. Received: 12 April 1999 / Revised version: 11 September 1999     

A Theoretical Study of <Superscript>51</Superscript>V Electric Field Gradient Tensors in Pyrovanadates and Metavanadates

A computational study of the ⁵¹V electric field gradient (EFG) tensors in pyrovanadates, α-Zn₂V₂O₇, Cd₂V₂O₇, β-Mg₂V₂O₇ and BaCaV₂O₇, and the metavanadates, LiVO₃, α-NaVO₃, KVO₃, ZnV₂O₆ and MgV₂O₆, is presented. Restricted Hartree–Fock and hybrid density functional theory calculations have been used to investigate the effects of the size of vanadium-oxygen clusters, basis set size, proton-termination and embedded cluster techniques on the accuracy of the calculated EFG tensors. Good agreement between theory and experiment is obtained for most of the vanadates. A sound methodology is suggested for calculating the EFG tensor in pyrovanadates which contain isolated V₂O₇ ⁴⁻ clusters. For metavanadates, the charges of the bridging oxygen atoms can be differentiated from those of terminal oxygen atoms by terminating the former with hydrogen atoms, and embedded cluster molecular orbital calculations are useful in accounting for the long-range electrostatic interactions which influence the EFG tensor components. EFG tensor orientations vary for different pyrovanadate structural types, and individual components are confined by symmetry elements in the metavanadates. A preliminary comparison is made between ⁵¹V EFG tensors calculated with ab initio and plane wave methods. Theoretical EFG tensor components and orientations, in combination with experimental ⁵¹V solid-state nuclear magnetic resonance data, are demonstrated to be useful tools for prediction of molecular structure. Authors' address: Robert W. Schurko, Department of Chemistry and Biochemistry, University of Windsor, Windsor, Ontario N9B 3P4, Canada     

Non-ionic contributions to the electric-field gradient at 111Cd/181Ta impurities in bixbyites

The electric-field-gradient (EFG) tensor at both cation sites of the bixbyite structure in ¹⁸¹Hf-implanted Lu- and Sm-sesquioxides was determined by the PAC technique. The cumulated EFG data at Ta-impurity sites in binary oxides enable us to discuss the “universal” character of the empirical correlation between local and ionic contributions to the EFG in these systems. An EFG factorization in terms of the electronic characteristics of the probe and the geometry of the cation coordination is proposed, which explains the experimental EFG results at Ta/Cd impurity sites in bixbyites and agrees with a simplified decomposition of the EFG valence contribution coming from ab-initio calculations. This revised version was published online in August 2006 with corrections to the Cover Date.     

Nuclear Λ-transitions and electronic bridges

Nuclear γ-transitions via an electronic-bridge (EB) mechanism are considered theoretically. The relative probabilities for the elastic and inelastic EB deexcitation effect are calculated in the framework of Dirac-Hartree-Slater (DHS) model of atom. The probability of O⁺−O⁺ γ-transitions due to EB mechanism are discussed. The results of calculations are compared with experimental data.     

High Pressure Study of HfNi Crystallographic and Electronic Structure

The crystallographic structure and electronic properties of HfNi were studied as a function of pressure by combining X-ray diffraction results with the full potential linearized augmented plane wave (LAPW) calculations. No phase transition was observed up to a pressure of 35.3 GPa, with a total volume contraction of V/V ₀ = 0.85, a bulk modulus value of B ₀ = 52 ± 3 GPa and B ₀ ^′ = 1.29 ± 0.26. The calculated linear increase in the V _zz value as a function of the pressure induced volume reduction at the hafnium site was attributed mainly to the p–p contribution, while in the nickel site, a non negligible d–d contribution to V _zz is also observed, and attributed to the high 3d-partial DOS near the nickel nucleus. Based on the total electronic DOS at E _Fermi calculated for 0 K (N(E ⁰ _Fermi)), a value of 6.85 and 5.03 (mJ/mol/k²) was calculated for the band contribution (γ _band) to the electronic specific heat coefficient (γ) at a pressure of 0 and 35.3 GPa, respectively.     

Study of double-tagged γγ events at LEPII

Double-tagged interactions of photons with virtualities Q² between 10 GeV² and 200 GeV² are studied with the data collected by DELPHI at LEPII from 1998 to 2000, corresponding to an integrated luminosity of 550 pb^-1. The γ^*γ^*→μ⁺μ^- data agree with QED predictions. The cross-section of the reaction γ^*γ^*→hadrons is measured and compared to the LO and NLO BFKL calculations.     

On the “naive” model of EFG in hcp metals

In the “naive” but fairly successful model by Bodenstedt and Perscheid, the electric field gradient (EFG) in a hcp s-p metal is first evaluated by the lattice sum method, postulating a conduction electron charge shift and approximating the new conduction electron distribution by point charges. Adding to this EFG, a contribution due to the anisotropy of lattice vibrations, i.e. (<z ²>−<x ²>), was presumed to give the total temperature-dependent EFG. We find, however, from the EFG results of the present calculation for¹¹¹CdCd and the original result for⁶⁷ZnZn, that the experimental data are better represented without the addition of the anisotropic vibration term. This finding, as well as the outline of the present evaluation of <z ²> and <x ²> and hence the EFG for Cd, are discussed.     

Excited states in neutron-rich 188W produced by an 18O-induced 2-neutron transfer reaction

Excited states in neutron-rich ¹⁸⁸W have been populated using a ¹⁸⁶W(¹⁸O,¹⁶O) reaction. In-beam γ-rays were measured in coincidence with scattered particles detected by a high-resolution ΔE-E Si telescope. In this experiment, the ground-state band has been identified up to I ^π = 8⁺. The γ band, the K ^π = 2^- octupole band, and a 2-quasiparticle state were also observed. The results are compared with predictions of self-consistent HFB cranking calculations and blocked-BCS multi-quasiparticle calculations.     

Coincidence Doppler shift lifetime measurements in 73,74Se and 74Br using the EUROBALL Cluster cube array

Subpicosecond lifetimes of high spin states in the rotational nuclei ⁷³Se, ⁷⁴Se and ⁷⁴Br have been measured using the ⁵⁸Ni +¹⁹F compound reaction and the Doppler Shift Attenuation method. Six EUROBALL Cluster detectors arranged in cube geometry allowed us to select the relevant transitions in γγ coincidence mode. The high counting statistics achieved in this setup also facilitated the determination of average sidefeeding times, which were found to agree rather well with the results of Monte-Carlo calculations of the particle and γ-ray evaporation process. The deduced quadrupole strengths and deformations are compared with the results of previous measurements and the predictions of Cranked Shell Model calculations. In ⁷⁴Br, a large and constant prolate deformation of β₂= 0.37(1) was found for the presumed 4⁺ and 3⁻ two-quasiparticle bands. Received: 2 July 1999     

First measurement of β-decay properties of the proton drip-line nucleus 60Ga

By using the fusion-evaporation reaction ²⁸Si(³⁶Ar,p3n) and spectroscopy of β-delayed γ-rays and charged particles on mass-separated sources, β-decay properties of the neutron-deficient isotope ⁶⁰Ga were studied for the first time. The half-life of ⁶⁰Ga was determined to be 70(15) ms, and, based on βγγ coincidences, the isobaric-analogue state in ⁶⁰Zn was identified at 4851.9(7) keV. A semiempirical proton separation energy value of 40(70) keV was deduced for ⁶⁰Ga. The experimental results on half-life, mass excess, proton separation energy, and structure of the ⁶⁰Zn daughter states are discussed in comparison with various model predictions, including large-scale shell model calculations. Received: 4 September 2001 / Accepted: 12 November 2001     

Lepton-pair production from deep inelastic scatteringin peripheral relativistic heavy ion collisions

We calculate the inelastic electron- and muon-pair production in peripheral relativistic heavy ion collisions in the region of large Q² of one of the photons. This offers a possibility to study the quark distribution functions in ions in "ultraperipheral heavy ion collisions". The calculations are compared with those making use of the equivalent photon and the equivalent lepton approximation. We compare the results for Pb-Pb and Pb-p collisions at RHIC (γ ≈ 100) and LHC (γ ≈ 3000) energies. Furthermore we include nuclear modifications to the parton distribution functions in our calculations to study their effect on the cross sections.     

Evaluated cross sections of the σ(γ, nX) and σ(γ, 2nX) reactions on 112, 114, 116, 117, 118, 119, 120, 122, 124Sn isotopes

A combined analysis of experimental data on total and partial photoneutron reaction cross sections, obtained using bremsstrahlung γ-radiation and quasi-monoenergetic annihilation photon beams, was performed for nine Sn isotopes. The partial reactions σ^eval(γ, nX) and σ^eval(γ, 2nX) cross sections were evaluated using an approach free of the shortcomings of experimental neutron multiplicity sorting methods. This approach involves calculations within the photonuclear reaction model, based on Fermi gas densities and considering the effects of nucleus deformation, the isospin splitting of its giant dipole resonance (GDR), and experimental data on the total photoneutron cross sections σ^exp(γ, xn) = σ^exp(γ, nX) + 2σ^exp(γ, 2nX) = σ^exp(γ, n) + σ^exp(γ, np) + … + 2σ^exp(γ, 2n) + 2σ^exp(γ, 2np) + …. The evaluated σ^eval(γ, nX) and σ^eval(γ, 2nX) reactions cross sections were obtained using the introduced transition multiplicity functions F ^theor = σ^theor(γ, 2nX)/σ^theor(γ, xn) = σ^theor(γ, 2nX)/[σ^theor(γ, nX) + 2σ^theor(γ, 2nX) + …]; and σ^eval.(γ, 2nX) = F ^theor.σ^exp.(γ, xn) = σ^eval(γ, nX) = (1 − 2F ^theor)σ^exp(γ, xn). The evaluated partial reaction cross sections were used to assess the total photoneutron reaction cross sections σ^eval(γ, sn) = σ^eval(γ, nX) + σ^eval(γ, 2nX) + … as functions of the mass number A. The GDR features of ^{112, 114, 116, 117, 118, 119, 120, 122, 124}Sn isotopes were studied and are discussed here.     

Photodisintegration of Sn isotopes

Yields of (γ, n) reactions on tin isotopes ¹²⁴Sn, ¹¹⁸Sn, ¹¹⁴Sn, and ¹¹²Sn and yields of (γ, p) reactions on ¹¹⁷Sn, ¹¹⁶Sn, and ¹¹²Sn were measured in the present study. The obtained results are compared to those from earlier experiments and theoretical calculations. The yields of reactions with the production of nuclei in isomeric states are presented.     

High spin states and evidence for octupole correlations in 117Xe

High-spin states of ¹¹⁷Xe were investigated by means of in-beam γ-ray spectroscopic techniques via the reaction of ²⁸Si bombarding a ⁹²Mo target at beam energies of 100-120 MeV. A positive-parity rotational band decaying into the yrast negative-parity band by a series of enhanced E1 transitions was observed for the first time, implying the existence of octupole correlations in ¹¹⁷Xe. The B(E1) values increase with spin. The νd_5/2 band was firmly established up to 27/2⁺ and the B(M1)/B(E2) ratios were extracted from the relative intensities of γ-rays in this band. The previously known νh_11/2 and νg_7/2 [413]5/2⁺α=−1/2 bands were confirmed and extended up to high spins and two bandcrossings are observed in the latter at ħω=0.33 and 0.44 MeV, respectively. The bandcrossings and configurations of these bands are discussed by TRS and CSM calculations. In a γ–γ–t measurement, the 11/2⁻ and 7/2⁻ levels were identified as two isomers with half-lives of 59.4±20 ns and 16.5±8.0 ns, respectively. Received: 17 June 1997 / Revised version: 29 September 1997     

Quadratic augmented plane wave method for self-consistent band structure calculations

Recently linearized versions of the augmented plane wave (APW) method have been introduced. The quadratic-APW (QAPW) method is presented which is a more general formulation of the linear-APW (LAPW) methods. Here the exact radial solution inside the muffin-tin (MT) sphere is replaced by its Taylor expansion with respect to the energy, truncated after the quadratic term, i.e. with higher accuracy when compared with the standard LAPW method which uses only the linear term. The standard LAPW method is obtained as a special case from our formulation. Similarly to the standard LAPW method, the energy independent APW's are formed from approximate radial wave functions which lead to the secular equations linear in energy. The analysis of the solution inside the MT-sphere shows that the eigenvalue error is proportional to (E-E ₀)⁶ in the method suggested as compared with (E-E ⁰)⁴ for the standard LAPW method. As an application both non-self-consistent and self-consistent calculations are presented for the band structure of FCC copper metal.     

Thermodynamics of the Dimer Formation of 2I,3I-O-(o-Xylylene)-per-O-Me-γ-cyclodextrin: Fluorescence, Molecular Mechanics and Molecular Dynamics

The thermodynamics of the dimer formation of 2^I,3^I-O-(o-xylylene)-per-O-Me-γ-cyclodextrin (XmγCD) in aqueous solution was studied by fluorescence techniques, Molecular Mechanics and Molecular Dynamics. Lifetime averages á t ñ \left\langle \tau \right\rangle , obtained from fluorescence decay profiles upon excitation of the xylylene appended group, were used as the property sensitive to the association process. The dimerization equilibrium constants (K _D) were obtained from non-linear regression analysis of the plots of á t ñ \left\langle \tau \right\rangle against [XmγCD] at several temperatures and they were compared with the values obtained for the counterparts Xmα- and XmβCDs. The van’t Hoff plot allows us to obtain the ΔH and ΔS showing that the dimerization process was also entropically disfavoured. Molecular Mechanics as well as Molecular Dynamics calculations in the presence of water were also employed to study the conformational behaviour of isolated XmγCDs, the possible structure of the dimers formed and the driving forces involved in such association processes. Results indicate that those conformations where Xy moiety does not block the cavity entrance are favoured. Dimers are preferably formed by head-to-head CD approaching. However, the formation of stable head-to-tail is not dismissed.