Distribution of <Superscript>28</Superscript>Si, <Superscript>29</Superscript>Si,and <Superscript>30</Superscript>Si isotopes under plastic deformation in subsurface layers of Si: B crystals

The redistribution of ²⁸Si, ²⁹Si, and ³⁰Si isotopes in subsurface layers of Si: B single crystals after their plastic deformation has been revealed. It has been found that the distribution profile of ²⁸Si and ²⁹Si isotopes becomes smoother after deformation, whereas the ³⁰Si isotope distribution remains unchanged. A change in the subsurface profile of the ²⁹SiO oxide is observed, which indicates the migration of the ²⁹Si isotope in the composition of oxygen complexes during plastic deformation.     

<Superscript>29</Superscript>Si nuclear spin relaxation in microcrystals of plastically deformed Si: B samples

Single crystals and microcrystals Si: B enriched with ²⁹Si isotopes have been studied using nuclear magnetic resonance and electron paramagnetic resonance (EPR) in the temperature range from 300 to 800 K. It has been found that an increase in the temperature from 300 to 500 K leads to a change in the kinetics of the relaxation of the saturated nuclear spin system. At 300 K, the relaxation kinetics corresponds to direct electron–nuclear interaction with inhomogeneously distributed paramagnetic centers introduced by the plastic deformation of the crystals. At 500 K, the spin relaxation occurs through the nuclear spin diffusion and electron–nuclear interaction with an acceptor impurity. It has been revealed that the plastic deformation affects the EPR spectra at 9 K.     

Perturbative role in the inelastic electron scattering from <Superscript>29</Superscript>Si

Inelastic electron scattering form factors away from the closed sd -shell are investigated. This investigation covers the low-lying states in ²⁹Si , which is considered according to the many-particle configuration mixing shell model as the ¹⁶O core, plus thirteen nucleons distributed over the entire sd -shell orbits. The investigation concentrates on the perturbative role of the core, which is called core polarization effects, on the inelastic electron scattering form factors. Core polarization effects are taken into consideration through the excitation of nucleons from 1s and 1p core orbits, and also from the 2s -1d valence orbits into higher shells, with 2ℏω excitations. Core polarization matrix elements are calculated with the M3Y effective interaction. For the sd -shell model space, a new Hamiltonian, based on a renormalized G -matrix, USDB, is used. All calculations are performed without adjusting any parameters.     

<Superscript>29</Superscript>Si, <Superscript>27</Superscript>Al, <Superscript>1</Superscript>H and <Superscript>23</Superscript>Na MAS NMR Study of the Bonding Character in Aluminosilicate Inorganic Polymers

²⁹Si, ²⁷Al, ¹H and ²³Na solid-state magic-angle spinning (MAS) nuclear magnetic resonance (NMR) has been used to relate nominal composition, bonding character and compressive strength properties in aluminosilicate inorganic polymers (AIPs). The ²⁹Si chemical shift varies systematically with Si-to-Al ratio, indicating that the immediate structural environment of Si is altering with nominal composition. Fast ¹H MAS and ²⁹Si T _SiH/T _1ρ relaxation measurements demonstrated that occluded pore H₂O mobility within the disordered cavities is slow in comparison with H₂O mobility characteristics observed within the ordered channel structures of zeolites. The ²⁷Al MAS NMR data show that the Al coordination remains predominantly 4-coordinate. In comparison with the ²⁹Si MAS data, the corresponding ²⁷Al MAS line shapes are relatively narrow, suggesting that the AlO₄ tetrahedral geometry is largely unperturbed and the dominant source of structural disorder is propagated by large distributions of Si–O bond angles and bond lengths. Corresponding ²³Na MAS and multiple-quantum MAS NMR data indicate that Na speciation is dominated by distributions of hydration states; however, more highly resolved ²³Na resonances observed in some preparations supported the existence of short-range order. New structural elements are proposed to account for the existence of these Na resonances and an improved model for the structure of AIPs has also been proposed. Authors' address: John V. Hanna, NMR Facility, Institute of Materials and Engineering Science, Lucas Heights Research Laboratories, Australian Nuclear Science and Technology Organisation, Private Mail Bag 1, Menai, NSW 2234, Australia     

Asymptotic Similarity of Time Correlation Functions and Shape of the <Superscript>13</Superscript>C and <Superscript>29</Superscript>Si NMR Spectra in Diamond and Silicon

Based on the proposed theory, we have investigated the shape of the NMR absorption spectra for ¹³C and ²⁹Si nuclei in diamond and silicon crystals attributable to the internuclear dipole–dipole interaction. In accordance with the available experimental data, we have considered both crystals with a 100% content of magnetoactive isotopes and crystals with a comparatively low dilution by nonmagnetic nuclei. The time correlation functions (the first of which is the Fourier transform of the NMR spectrum) arising in an infinite chain of coupled differential equations are shown to be mutually similar with a slight time delay. The proposed theory allows the spectrum to be calculated analytically. The results obtained agree satisfactorily with the experimental ones. It is noted that the mutual similarity of the time correlation functions is probably a corollary of the development of dynamical chaos in the system     

FMR Investigation of the Magnetic Anisotropy in Films Synthesized by Co<Superscript>+</Superscript> Implantation into Si

Thin ferromagnetic films with the uniaxial magnetic anisotropy were synthesized by Co⁺ implantation into single-crystal silicon in the magnetic field. It was concluded that the formation of the induced magnetic anisotropy is due to the directional atomic pair ordering (Neel–Taniguchi model). The synthesized films were studied by the ferromagnetic resonance (FMR) method in the temperature range from 100 to 300 K. The FMR linewidth is almost independent of temperature, which is in agreement with the Raikher model describing the magnetic resonance of uniaxial magnetic particles. It is found that the temperature dependence of the anisotropy constant is linear. This dependence can be associated with the difference in the coefficients of thermal expansion of the Si (111) substrate and the ion-beam-synthesized cobalt silicide films.     

Features of <Emphasis Type="Italic">E</Emphasis>1 resonances in <Superscript>28</Superscript>Si and <Superscript>30</Superscript>Si nuclei

The structure of the E1 resonance in ²⁸Si and ³⁰Si isotopes is calculated within the particle–core coupling (PCC) version of the multiparticle shell model using experimental data on direct pickup reactions.     

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     

High-Resolution H NMR Spectroscopy in the Solid State: Very Fast Sample Rotation and Multiple-Quantum Coherences

In the past few years, solid-state ¹H NMR spectroscopy under fast magic-angle spinning (MAS) has developed into a versatile tool for elucidating structure and dynamics. Dipolar multiple-quantum (MQ), in particular double-quantum (DQ), MAS spectroscopy has been applied to a variety of materials and provided unique insight, e.g., into the structure of hydrogen-bonded systems. This review intends to present solid-state ¹H DQ and MQ MAS spectroscopy in a systematic fashion with a particular emphasis on methodological aspects, followed by an overview of applications.     

<Superscript>29</Superscript>Si MAS-NMR study of oxide conductors derived from the apatite-type La<Subscript>9.33</Subscript>Si<Subscript>6</Subscript>O<Subscript>26</Subscript> compound

The preparation of (La_9.33−2x/3Sr _x □_0.67−x/3)Si₆O₂₄O₂ (0 ≤ x ≤ 2) samples with different amounts of cation vacancies is reported. Structure and unit-cell parameters were deduced by Rietveld analysis of XRD patterns. Structural features that enhance oxygen conductivity in Sr-doped apatites are discussed. Up to three components were detected in ²⁹Si MAS-NMR spectra which change with the amount and distribution of cation vacancies. In general, oxygen conductivity increases with the amount of vacancies at La1 (6h) sites, passing through a maximum for x = 0.4. In the case of activation energy, a minimum is detected near x = 1.2, indicating that entropic and enthalpic change in different ways. The presence of cation vacancies should enhance oxygen hopping along c-axis; however, the analysis of the frequency dependence of conductivity suggests that oxygen motions are produced along three axes.     

Anisotropy of nonlinear absorption in Co<Superscript>2+</Superscript>:MgAl<Subscript>2</Subscript>O<Subscript>4</Subscript> crystal

Anisotropy of the nonlinear absorption of Co²⁺ ions in MgAl₂O₄ single crystal at the wavelengths of 1.35 and 1.54 μm has been experimentally demonstrated. The experimental data are analyzed in the framework of a phenomenological model when the Co²⁺ ions are described as three sets of linear dipoles oriented along the crystallographic axes. Ground-state and excited state absorption cross-sections at 1.35 and 1.54 μm are evaluated to be σ_gsa=(4.0±0.3)×10^-19, σ_esa=(3.6±0.4)×10^-20 cm² and σ_gsa=(5.1±0.3)×10^-19, σ_esa=(4.6±0.4)×10^-20 cm², respectively. PACS 42.55.Rz; 71.20.Be     

DX<Superscript>−</Superscript> center formation in planar-doped GaAs:Si in strong electric fields

The kinetics of current decay and partial restoration in planar doped GaAs:Si due to the formation of DX^? centers in strong electric fields has been experimentally studied. The existence of thresholds with respect to the field strength and donor concentration is explained. A model of the DX^? center formation is proposed, which is based on the notions about variation of the depth and width of a potential well created by planar doping, caused by the redistribution of hot electrons between quantum confinement subbands. As a result, the energy level of DX^? centers, which is situated above the potential well depth in the absence of strong field, decreases and falls within the potential well. This makes possible the DX^? center formation, provided that hot electrons, occupying the resonance electron levels in the conduction band, simultaneously excite local vibrational modes.     

Simulation of NMR spectra of <Superscript>31</Superscript>P in the spinless <Superscript>28</Superscript>Si matrix and problems of the design of a solid-state quantum computer

The problem of numerical simulation of NRM spectra of the donor impurity in silicon is solved in the context of the fact that the system of nuclear spins of ³¹ P is planned to be used to organize working registers of a solid-state quantum computer. The proposed simulation method is shown to be applicable in the case of a quantitative increase of the NMR register and its topological complication. A scheme of readout of the results of “quantum counting” at a level allowing determination (with the help of SQUID) of the state of an individual spin is proposed.     

Molecular ions in ultracold atomic gases: computed electronic interactions for MgH<Superscript>+</Superscript>(X<Superscript>1</Superscript>Σ<Superscript>+</Superscript>) with Rb

The electronic structures of the manifold of potential energy surfaces generated in the lower energy range by the interaction of the MgH⁺(X¹Σ⁺)  cationic molecule with Rb(²S)  neutral atom are obtained over a broad range of Jacobi coordinates from strongly correlated ab initio calculations which use a Multireference (MR) wavefunction within a Complete Active Space (CAS) approach. The relative features of the lowest five surfaces are analyzed in terms of possible collisional outcomes when employed to model the ultracold dynamics of ionic molecular partners.     

Charge transfer in the collision system He<Superscript>2+</Superscript> + C<Stack><Subscript>60</Subscript><Superscript>+</Superscript></Stack>: Theory and experiment

Fullerenes are a direct link between atoms with discrete electronic energy levels and solids with a band structure and a well-defined surface. In this paper, we report on a quantum mechanical treatment of charge transfer and ionization in the ion-ion collision system ³He²⁺ + C ₆₀ ⁺ . This approach considers under- and over-barrier transitions through the one-dimensional barrier between the collision partners. The calculated cross sections for charge transfer compare favorably with experimental data measured in the center-of-mass energy range from 27 to 196 keV employing the crossed beams technique.     

Enhanced Up-Conversion Emission in Al<Superscript>3+</Superscript> Co-Doped ZnGa<Subscript>2</Subscript>O<Subscript>4</Subscript>:Yb<Superscript>3+</Superscript>,Tm<Superscript>3+</Superscript> Powder Phosphors

Yb³⁺-Tm³⁺ co-doped up-conversion powder phosphors using Zn(Al_xGa_1-x)₂O₄ (ZAGO) as the host materials were synthesized via solid-state reaction successfully. In addition, the morphology, structural characterization and up-conversion luminescent properties were all investigated by scanning electron microscope (SEM), x-ray diffraction (XRD) and fluorescence spectrophotometer (F-7000), respectively. Under the excitation of a 980 nm laser, all as-prepared powders can carry out blue emission at about 477 nm (corresponding to ¹G₄ → ³H₆ transition of Tm³⁺ ions), and red emission at about 691 nm (attributed to ³F₃ → ³H₆ transition of Tm³⁺ ions). Also, the influence of doping Al³⁺ ions were investigated. In brief, the doping of Al³⁺ ions has no effect on the position of emission peak. Howbeit the up-conversion efficiency and intensity of ZAGO:Yb,Tm phosphors are stronger than ZGO:Yb,Tm and ZAO:Yb,Tm phosphors, while the crystallinity is the opposite. More particularly, all as-prepared powder phosphors emit strong luminescence, which is observable by the naked eye, demonstrating the potential applications in luminous paint, luminescent dye, etc.     

Line shape parameters study of the 6p7p (<Superscript>1</Superscript>P<Subscript>1</Subscript>, <Superscript>3</Superscript>D<Subscript>1</Subscript> and <Superscript>3</Superscript>P<Subscript>1</Subscript>): Autoionizing resonances in barium

We report a systematic line shape analysis study of the 6p7p configuration based ¹P₁, ³D₁ and ³P₁ autoionizing resonances in barium using a Nd:YAG pumped dye laser system in conjunction with a thermionic diode ion detector. The even parity isolated autoionizing resonances have been approached via four intermediate states 6 snp ¹P₁ (6 ≤n ≤8) and 5d6p ¹P₁. A comparison of the Fano parameters of the resonance profiles reveals that the width of an autoionizing resonance is independent of the excitation path while the line profile parameter changes with the selection of different intermediate states.