Electronic structure and binding mechanism of Cu2O

A self-consistent LAPW band structure calculation of Cu₂O is presented. Total and partial densities of states and electron densities were calculated and are used to give an interpretation of chemical bonding. It is found that there are significant deviations from a simple ionic picture due to a depletion of the valence band of Cu-3d electrons leading to a non-spherical charge density around Cu. A critical discussion of theoretical and experimental work on Cu₂O is given.     

Electronic and optical properties of ceramic Sc2O3 and Y2O3: Compton spectroscopy and first principles calculations

We present the first-ever experimental Compton profiles (CPs) of Sc₂O₃ and Y₂O₃ using 740 GBq ¹³⁷Cs Compton spectrometer. The experimental momentum densities have been compared with the theoretical CPs computed using linear combination of atomic orbitals (LCAO) within density functional theory (DFT). Further, the energy bands, density of states (DOS) and Mulliken's population (MP) data have been calculated using LCAO method with different exchange and correlation approximations. In addition, the energy bands, DOS, valence charge density (VCD), dielectric function, absorption coefficient and refractive index have also been computed using full potential linearized augmented plane wave (FP-LAPW) method with revised functional of Perdew–Becke–Ernzerhof for solids (PBEsol) and modified Becke Johnson (mBJ) approximations. Both the ab-initio calculations predict wide band gaps in Sc₂O₃ and Y₂O₃. The band gaps deduced from FP-LAPW (with mBJ) are found to be close to available experimental data. The VCD and MP data show more ionic character of Sc₂O₃ than Y₂O₃. The ceramic properties of both the sesquioxides are explained in terms of their electronic and optical properties.     

Saturation of nuclear matter and short-range correlations

A fully self-consistent treatment of short-range correlations in nuclear matter is presented. Different implementations of the determination of the nucleon spectral functions for different interactions are shown to be consistent with each other. The resulting saturation densities are closer to the empirical result when compared with (continuous choice) Brueckner-Hartree-Fock values. Arguments for the dominance of short-range correlations in determining the nuclear matter saturation density are presented. A further survey of the role of long-range correlations suggests that the inclusion of pionic contributions to ring diagrams in nuclear matter leads to higher saturation densities than empirically observed. A possible resolution of the nuclear matter saturation problem is suggested.     

Molecular dynamics simulation of semiflexible polyampholyte brushes--The effect of charged monomers sequence

Planar brushes formed by end-grafted semiflexible polyampholyte chains, each chain containing an equal number of positively and negatively charged monomers, are studied using molecular dynamics simulations. Keeping the length of the chains fixed, the dependences of the average brush thickness and equilibrium statistics of the brush conformations on the grafting density and the salt concentration are obtained with various sequences of charged monomers. When similarly charged monomers of the chains are arranged in longer blocks, the average brush thickness is smaller and the dependence of brush properties on the grafting density and the salt concentration is stronger. With such long blocks of similarly charged monomers, the anchored chains bond to each other in the vicinity of the grafting surface at low grafting densities and buckle toward the grafting surface at high grafting densities.     

Investigations of radiation shielding using Monte Carlo method and elastic properties of PbO-SiO2-B2O3-Na2O glasses

Several physical parameters such as the packing density (PD), oxygen molar volume (OMV), oxygen packing density (OPD) and the elastic moduli of the quaternary glass system xPbO-(30-x)SiO₂-46.67B₂O₃-23.33Na₂O (x = 0, 5, 10 and 15 mol%) have been evaluated. The elastic moduli were computed according to Makishima-Mackenzie model and Rocherulle model. The values of these moduli have been compared to their experimental values. Moreover, different shielding parameters such as mass attenuation coefficients (MAC), half value layer (HVL), mean free path (MFP), effective atomic numbers (EAN), effective electron densities (EED) and buildup factors have been evaluated using the WinXcom program in the energy range 0.015–15 MeV for the quaternary studied glass system. The MAC values have been compared with MCNPX (version 2.6.0) Monte Carlo code. Besides, mass stopping power (MSP) for proton, alpha and electron as well as the removal cross section for fast neutron (∑_R) have been calculated. The results observed that the composition has the highest value of PbO (15 mol %) showed excellent nuclear radiation shielding and elastic properties.     

Structural, elastic, vibrational and electronic properties of amorphous Al2O3 from ab initio calculations

First-principles molecular dynamics calculations of the structural, elastic, vibrational and electronic properties of amorphous Al(2)O(3), in a system consisting of a supercell of 80 atoms, are reported. A detailed analysis of the interatomic correlations allows us to conclude that the short-range order is mainly composed of AlO(4) tetrahedra, but, in contrast with previous results, also an important number of AlO(6) octahedra and AlO(5) units are present. The vibrational density of states presents two frequency bands, related to bond-bending and bond-stretching modes. It also shows other recognizable features present in similar amorphous oxides. We also present the calculation of elastic properties (bulk modulus and shear modulus). The calculated electronic structure of the material, including total and partial electronic density of states, charge distribution, electron localization function and the ionicity for each species, gives evidence of correlation between the ionicity and the coordination for each Al atom.     

Spectral densities and nuclear spin relaxation in solids

We investigate the properties of ten spectral densities relevant for nuclear spin relaxation studies in solids. This is preceded by a brief review of nuclear spin relaxation in solids which includes a discussion of the appropriate spin-dependent interactions and the various relaxation rates which can be measured. Also, the link between nuclear spin relaxation and dielectric relaxation is discussed. Where possible and/or appropriate each of the spectral densities is expressed as a continuous distribution of Bloembergen-Purcell-Pound (or Debye) spectral densities 2ξ /(1 + ξ² ω²) for nuclear Larmor angular frequency ω and correlation time ξ. The spectral densities are named after their originators or the shape of the distributions of correlation times or both and are (1) Bloembergen-Purcell-Pound or δ-function, (2) Havriliak-Negami, (3) Cole-Cole, (4) Davidson-Cole, (5) Fang, (6) Fuoss-Kirkwood, (7) Bryn Mawr, (8) Wagner or log-Gaussian, (9) log-Lorentzian, and (10) Fröhlich or energy box. The Havriliak-Negami spectral density is related to the Dissado-Hill theory for dielectric relaxation. The spectral densities are expressed in a way which makes them easy to compare with each other and with experimental data. Many plots of the distributions of correlation times and of the spectral densities vs. various correlation times characterizing the distributions are given.     

Composition of a non-self-sustained discharge plasma in an N2: O2: H2O mixture at atmospheric pressure

The plasma composition of a discharge sustained by a pulsed ionization source of μs duration is computed. It is shown that, within a time interval of ∼10⁻⁶ s after the ionization pulse, the dependences of the ion densities on the electric field and ionization source power show features that should be taken into account when developing laser systems for controlling electric discharges in long air gaps. The effect of the plasma composition on the efficiency of electron photodetachment from negative O ₂ ⁻ ions is investigated by the example of a discharge initiation system consisting of two lasers with different pulse durations and wavelengths. Plasmochemical processes under conditions of enhanced electron photodetachment from negative O ₂ ⁻ ions are simulated. It is shown that photodetachment can increase the electron density for a time of <10⁻⁵ s.     

Identities for the electron forms 2 and their 3D representation

New type of identities for products of the electron forms 2 (Fs2) and the bilinear forms (BFs) are derived. The identities are found for both temporal Fs2 describing the electron energy and quasi energy densities and spatial Fs2 describing the linear momentum and quasi linear momentum densities. The identities allow one to transform the quasi energy densities into the energy densities as well as the quasi linear momentum densities into the linear momentum densities. It is shown that by choosing any one of the 16 electron temporal or spatial Fs2 one can represent the remaining 15 temporal or spatial Fs2 as combinations of a chosen form 2 (F2) and the derivatives of a number of BFs. Any one of such 16 sets of identities can be considered as a specific form of an irreducible representation for the temporal or spatial Fs2. Similar to the bilinear identities for BFs the derived identities can be used for reduction different physical quantities describing the electron to the forms defined by the basic physical observables. As an example we consider transformation of the electron energy density to a new fundamental form that presents the energy density through the linear momentum density.     

电荷收集法测量低温等离子体密度

利用电荷收集法,在正(135 V)、负(-117 V)偏置和低真空背景(0.5 Pa)三种不同收集条件下,测量了用于等离子体断路开关的电缆等离子体枪产生的低温等离子体的密度和漂移速率,测量值分别为8.3×1014,1.2×1015,4.8×1014 cm-3;2.5,2.0 cm·μs-1。测量结果表明:三种收集条件下测得的等离子体漂移速率相近;在相同测量点处,负偏置收集条件下测得的等离子体密度大于正偏置和低真空背景收集条件下的测量值,而低真空背景收集条件下的测量值最小。     

First-principles calculation of electric field gradients and hyperfine couplings in YBa2Cu3O7

The local electronic structure of YBa₂Cu₃O₇ has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated. The electric field gradients at the copper and oxygen sites are determined and compared to previous theoretical calculations and experiments. Spin polarized calculations with different spin multiplicities have enabled a detailed study of the spin density distribution to be made and a simultaneous determination of magnetic hyperfine coupling parameters. The contributions from on-site and transferred hyperfine fields have been disentangled with the conclusion that the transferred spin densities essentially are due to nearest neighbour copper ions only with marginal influence of ions further away. This implies that the variant temperature dependencies of the planar copper and oxygen NMR spin-lattice relaxation rates are only compatible with commensurate antiferromagnetic correlations. The theoretical hyperfine parameters are compared with those derived from experimental data. Received 10 April 2001 and Received in final form 19 June 2001     

Color centers and dynamic emission of Eu2+ ion doped halosilicate Ca10Si6O21Cl2

The structural and morphological properties of metal-organic chemical vapor deposition (MOCVD)-grown InGaN/GaN light-emitting diode (LED) structures with different In content have been studied by high-resolution X-ray diffraction (HRXRD), atomic force microscopy (AFM), Fourier transform infrared spectroscopy (FTIR), and Photoluminescence (PL). It is found that the tilt and twist angles, lateral and vertical coherence lengths (CLs) of mosaic blocks, grain size, screw and edge dislocation densities of GaN and AlN layers, and surface roughness monotonically vary with In content. Experimental results show that the mosaic block dimensions for every two layers generally increase with increasing In content, with exception of the lateral CL of the GaN layer, which exhibits an inverse behavior. In this case, the strain values and tilt angles show a decrease accordingly. At the same time, the screw dislocation densities and twist angles of the GaN and AlN layers decrease and increase monotonically, respectively. The edge dislocation density of AlN shows a decreasing behavior, while that of the GaN exhibits an increasing trend. Furthermore, LED structures display an island-like surface structure at a relatively high In composition, in contrast to a well-defined step-terrace structure at a low In composition.     

Si掺杂Al_2O_3电子结构的第一性原理计算

本文采用第一性原理对纯Al2O3和Si掺杂的Si0.167Al0.833O1.5,Si0.25Al0.75O1.5晶体体系的能带结构、态密度进行了计算分析.结果发现:随着Si在Al2O3晶体中所占比例的增加,体系能隙变小,在Si0.25Al0.75O1.5晶体体系中能隙已降到2.5 e V,表明该体系为半导体材料;而在掺杂的体系中有数条分散的能带穿过了费米能级,即可以预测该掺杂体系有特别的光电性质;同时对比纯Al2O3和Si掺杂的Si0.167Al0.833O1.5,Si0.25Al0.75O1.5晶体体系的总态密度,发现掺杂体系的价带和导带向低能区域移动.     

Si掺杂Al2O3电子结构的第一性原理计算

本文采用第一性原理对纯Al2O3和Si掺杂的Si 0.167Al0.833O1.5, Si 0.25Al0.75O1.5晶体体系的能带结构、态密度进行了计算分析. 结果发现：随着Si在Al2O3晶体中所占比例的增加,体系能隙变小,在Si 0.25Al0.75O1.5晶体体系中能隙已降到2.5eV,表明该体系为半导体材料;而在掺杂的体系中有数条分散的能带穿过了费米能级,即可以预测该掺杂体系有特别的光电性质;同时对比纯Al2O3和Si掺杂的Si 0.167Al0.833O1.5, Si 0.25Al0.75O1.5晶体体系的总态密度,发现掺杂体系的价带和导带向低能区域移动.     

Off shell dynamics of the O(3) NLS model beyond Monte Carlo and perturbation theory

The off-shell dynamics of the O(3) non-linear sigma model is probed in terms of spectral densities and two-point functions by means of the form factor approach. The exact form factors of the spin field, Noether current, EM tensor and the topological charge density are computed up to six particles. The corresponding n 6 particle spectral densities are used to compute the two-point functions, and are argued to deviate at most a few per mille from the exact answer in the entire energy range below 103 in units of the mass gap. To cover yet higher energies we propose an extrapolation scheme to arbitrary particle numbers based on a novel scaling hypothesis for the spectral densities. It yields candidate results for the exact two-point functions at all energy scales and allows us to exactly determine the values of two, previously unknown, non-perturbative constants.     

Transition metal surface kink electronic structure

In the tight binding approximation applied to a non-degenerate band, we show that the kink local density of states does neither depend on the surface nor on the step type, but only on the bulk crystal structure. This result is not valid for the kink local density of states of each atomic orbital of a degenerate band like the transition metal d band. Nevertheless, the total local densities of states for different kinks are very close to each other and also only depend on the crystal structure.     

Mg,O共掺杂实现p型AlN的第一性原理研究

采用密度泛函理论下的第一性原理平面波超软赝势方法研究了纤锌矿本征AlN,Mg单掺杂AlN和Mg,O共掺杂AlN体系的晶格参数、能带结构、电子态密度、差分电荷密度及电子布居数.计算结果显示:在Mg,O共掺杂AlN体系中,激活施主O原子的引入能使受主能级降低,形成浅受主掺杂.同时,体系的非局域化特征显著,受主能带变宽.因而提高了Mg原子的受主掺杂浓度和系统的稳定性.Mg,O共掺杂更有利于制备p型AlN.     

Electron density and electron redistribution in alloys—I: Electron density in elemental metals

The changes in electronic structure around each metal atom in an alloy are more accurately described in terms of electron redistribution than electron transfer. The important elements in a model for such electron redistribution are the electron configuration and radius of the positive ion cores and the conduction electron density and its variation in the interstitial regions. Positive ion core radii for metals are derived from an empirical relation between ion core radii and intermetallic distance with electronic configurations of the core from positron annihilation data. These derived ion core radii are in good agreement with those calculated for metal electron densities by Welch and Lynn from Hartree-Fock wave functions. Average conduction electron densities can be directly calculated from these radii and the experimental atomic volume; the variation of conduction electron density in the interstitial region is calculated by assigning electrons to octahedral and tetrahedral interstices according to the Interstitial Electron Model. The calculated electron densities and the interstitial variation agree very well with the experimental electron densities of Be as determined from X-ray diffraction data as well as with calculated electron densities for Na, Mg and Al. Ion core configurations are compared with those derived from band theory and also those of the Engle-Brewer Correlation and the Samsonov-Pryadkov-Pryadkov Configurational Model.     

Adsorption and solution of H2, D2, N2, O2 and CO by (100) Ta

Sticking coefficients, saturation densities, and solution rates of gases on (100) Ta are obtained by comparing with results on (100) W using Auger electron spectroscopy and flash desorption. Hydrogen has a lower sticking coefficient on (100) Ta than on polycrystalline Ta, but solution occurs readily even at 78°K. Differences between H₂ and D₂ are observed for both adsorption and solution. Nitrogen is confined to the surface of Ta for T < ≈500°K, and adsorbed nitrogen dissolves with an activation energy of ≈2.5 kcal mole^?1 upon heating to higher temperatures. The saturation density of O₂ at 300° K is approximately twice that on (100) W. The first monolayer dissolves at ≈500°K but the second dissolves or desorbs only at much higher temperatures. Carbon monoxide adsorbs without solution of either species at 300°K. At ≈500°K carbon dissolves completely leaving oxygen which desorbs at much higher temperature.     

Electronic charge distribution of the polarizable O2− ion in MgO and CaO in contrast to the F− ion in NaF

The electronic charge densities of NaF, MgO, and CaO are obtained by self-consistent band structure calculations using the augmented plane wave (APW) method. The fact that F^– is stable, whilst O^2– is unstable as a free ion affects the radial charge density of fluorides and ionic oxides significantly. The Watson sphere model can simulate the stabilizing crystalline environment of an O^2– ion and provides an ionic density which, when superposed with the cation density, leads to a radial charge density in excellent agreement with the one obtained by our APW calculations. It is therefore meaningful to speak of an O^2– ion, although the corresponding wave functions are more extended for O^2– than for F^–. Furthermore, the Watson sphere model can account for the main differences of the oxygen radial density between MgO and CaO and demonstrates that the polarizable O^2– ion is strongly affected by its environment.