Low temperature dependence of the penetration depth in YBCO thin films revisited by mm wave transmission and surface impedance measurements

We report results obtained with two different experimental set-ups in state-of-the-art YBCO thin films as similar as possible, prepared by pulsed laser deposition on LaAlO₃ substrates: a surface impedance measurement on 4000 ? thick films using a parallel plate resonator (10 GHz), and a far infrared transmission (100-400 GHz) measurement which requires thinner (1000 ?) samples. The former measurement yields the temperature variation of the penetration depth λ(T) and the real part of the conductivity, provided the absolute value of λ(T) is known. The latter yields the imaginary part of the conductivity, hence the absolute value of the penetration depth, as well as its temperature dependence at the measuring frequency. Combining these two experiments, we establish a quasi-linear temperature variation of λ(T), with a 2 ? K^-1 low temperature slope, and a fairly large zero temperature value λ(T = 0)=(1800±200) ? . The scattering rate of the quasi-particles calculated from a two-fluids model shows that the films compare to good quality single crystals, where twice a larger slope has been found. This surprising behavior is described in detail, including an in-depth structural analysis of the samples in order to evaluate their similarities. We find that the 10 GHz data obtained in the thickest films can be fitted to the dirty d-wave mode in the unitarity limit, with an extrapolated slope of 3 ? K^-1, but yield a scattering rate that is difficult to reconcile with the high T _c (92 K) of the films. Received 7 May 2001 and Received in final form 18 October 2001     

Multiple scattering effects for quasifree scattering in 3He(d,dd)1H breakup reaction

The differential cross sections for the ³He(d, dd)¹H breakup reaction have been measured in the kinematical region corresponding to quasifree scattering (QFS). The angular dependence of the cross section at the minimum laboratory energy of the unobserved proton has been obtained. The shapes of energy spectra are approximately reproduced by a calculation in the plane-wave impulse approximation (PWIA). As for the angular dependence of the cross section and for the absolute values, the calculation fails to reproduce the experimental results. A calculation with multiple scattering effects reproduces the experimental data well, not only for the shape of the energy spectra but also for the angular dependence. For the absolute cross sections, the ratio of the experimental values to the calculated ones with multiple scattering effects is 0.7 and this value is improved compared with the value of 0.3 obtained by the PWIA calculation.     

Rotational and rovibrational transitions in the a 1Δ2 and b 1Σ+0+ states of sulfur monoxide radical

ABSTRACT

Sulfur monoxide radical has widely been detected in outer space using ground-state spectroscopy. The a ¹Δ₂ and b ¹Σ⁺₀₊ states of this radical have low excitation energies, and they possibly exist in outer space. In this work, the potential energy curves and dipole moment functions of the two states were evaluated using the complete active space self- consistent field method, followed by the valence internally contracted multireference configuration interaction approach. The transition line positions, oscillator strengths, band transition dipole matrix elements, Einstein A coefficients, and Franck–Condon factors of all transitions were calculated for lower vibrational levels at rotational angular momentum quantum number J up to 150. The transition line positions calculated in this study are in good agreement with the experimental results. The rovibrational transition became noticeably weak at Δυ > 5. Comparing the results of a ¹Δ₂ and b ¹Σ⁺₀₊ states reported in this paper with the previous values, we conclude that these results are the most accurate and complete to date.     

The problem of the structure (state of helium) in small He<Subscript><Emphasis Type="Italic">N</Emphasis></Subscript>-CO clusters

A second-order perturbation theory, developed for calculating the energy levels of the He-CO binary complex, is applied to small He _N -CO clusters with N = 2−4, the helium atoms being considered as a single bound object. The interaction potential between the CO molecule and HeN is represented as a linear expansion in Legendre polynomials, in which the free rotation limit is chosen as the zero approximation and the angular dependence of the interaction is considered as a small perturbation. By fitting calculated rotational transitions to experimental values it was possible to determine the optimal parameters of the potential and to achieve good agreement (to within less than 1%) between calculated and experimental energy levels. As a result, the shape of the angular anisotropy of the interaction potential is obtained for various clusters. It turns out that the minimum of the potential energy is smoothly shifted from an angle between the axes of the CO molecule and the cluster of θ = 100° in He-CO to θ = 180° (the oxygen end) in He₃-CO and He₄-CO clusters. Under the assumption that the distribution of helium atoms with respect to the cluster axis is cylindrically symmetric, the structure of the cluster can be represented as a pyramid with the CO molecule at the vertex.     

Measurement of compound nuclear lifetimes by the crystal blocking technique

The crystal blocking technique has been used to measure the lifetime of the 12.44 MeV 2⁺ level in ²⁸Si excited in the ²⁷Al(p, α)²⁴Mg resonance reaction at E_p = 885 keV. Both 〈110〉 axial and {111} planar blocking effects in Al single crystals have been investigated. Measurements have been made for two reaction depths, 1000 and 4000 A. Various methods of extracting the lifetime, involving both analytical calculations and computer simulation, are compared. The theoretical change in volume of an axial blocking dip due to a lifetime effect has been calculated in the continuum approximation. The results obtained from the different methods of analysis agree, the average value of the lifetime being 28 as. Although the results show no systematic dependence on reaction depth, pronounced depth effects are evident in computer simulations of the planar blocking dips.     

Elastic,electronic and thermal properties of topological insulator SmB6: first-principles calculations

Abstract

The pressure dependence of the structural, elastic, electronic and thermal properties of Kondo insulator SmB₆ have been systematically studied by density functional theory combined with the quasi-harmonic Debye model. The calculated structure at zero pressure is in good agreement with the available experimental results at low temperature. The obtained elastic constants, bulk modulus and shear modulus indicate that SmB₆ is mechanically stable and behaves in a brittle manner under the applied pressure 0–20 GPa, consistent with available experimental data. In addition, the elastic-relevant properties, Young’s modulus and the Poisson ratio manifest that increasing pressure results in an enhancement in the stiffness of the compound. It is found that unlike temperature, pressure has little effect on the heat capacity of SmB_6. What more important is that we observed an insulator to metal phase transition at about 5.5 GPa through the disappearance of the band gap, well consistent with the experimental data. This transition has little effect on the physical properties of SmB₆.     

EPR,optical and superposition model study of Mn2+ doped L+ glutamic acid

Electron paramagnetic resonance (EPR) study of Mn²⁺ doped L+ glutamic acid single crystal is done at room temperature. Four interstitial sites are observed and the spin Hamiltonian parameters are calculated with the help of large number of resonant lines for various angular positions of external magnetic field. The optical absorption study is also done at room temperature. The energy values for different orbital levels are calculated, and observed bands are assigned as transitions from ⁶A_1g(s) ground state to various excited states. With the help of these assigned bands, Racah inter–electronic repulsion parameters B = 869 cm^?1, C = 2080 cm^?1 and cubic crystal field splitting parameter Dq = 730 cm^?1 are calculated. Zero field splitting (ZFS) parameters D and E are calculated by the perturbation formulae and crystal field parameters obtained using superposition model. The calculated values of ZFS parameters are in good agreement with the experimental values obtained by EPR.     

Atom-atom potential in rotational line broadening for molecular gases: Application to CO lines broadened by CO,N2, O2 and NO

Linewidths in CO-CO, CO-N₂, CO-C₂ and CO-NO collisions have been calculated using an improved potential for atom-atom interactions in addition to the first-order terms of the electrostatic interaction. The energy parameters characterizing the Lennard-Jones potential have been estimated previously from second virial coefficients. Overall agreement between calculated and experimental linewidths (particularly for CO-O₂ mixtures for which the electrostatic contributions are weak) is thus obtained without any adjustable parameters. It is concluded that the atom-atom potential describes the angular dependence of the short-range forces in molecular collisions fairly adequately.     

Angular distributions of planar-channeled 4 MeV electrons

Abstract

A method of calculation of angular distributions of channeled electrons is proposed in the paper. The depth dependence of the angular distribution is investigated. At large penetration depths, the planar channeled particles are seen to spread widely parallel to the atomic planes, while the transverse motion is more confined.     

Thermo-elastic property of Ca(OH)2 portlandite

An equation of state (EoS) for Ca(OH)₂ portlandite has been obtained through measurements of pressure and temperature dependence of volume by means of in-situ X-ray observation. The bulk modulus and its pressure derivative at zero pressure calculated using third-order Birch-Murnaghan's equation of state is 33.1 GPa and 4.2 at 300 K, respectively. The unit cell parameters and the volumes have been also determined at 573 K and 673 K. Temperature derivatives of the bulk modulus and its pressure derivative have been calculated to be ?0.022 GPa/K and 0.0072 K^?1, respectively. Thermal expansion coefficient of portlandite has been calculated from the EoS. The pressure dependence of entropy has been obtained from the present thermo-elastic parameters.     

Isotope and temperature effects on nuclear magnetic shieldings and spin-rotation constants calculated at the coupled-cluster level

The temperature dependence of nuclear shieldings as well as isotope effects on shieldings and spin-rotation constants have been computationally investigated for H₂, HF, F₂, CO, and N₂ employing the coupled-cluster singles and doubles (CCSD) method augmented by a perturbative treatment of triple excitations (CCSD(T)) for the calculation of potential curves, shieldings and spin–rotation functions together with finite-element techniques for the solution of the rovibrational problem. Calculated and measured temperature dependence of the isotropic shieldings agrees for N₂, while for CO and F₂ the computed temperature dependence is smaller than the experimental result. Isotropic shieldings have been deduced on the basis of our calculations from the measured spin-rotation constants for four isotopomers of H₂ and agree, as required by theory. However, calculated and measured temperature dependence of the isotope shifts between HD and D₂ differ by up to 10% which is larger than the estimated error bars for the experimental values. For HF and CO, calculated and measured isotope shifts agree, while for N₂ no experimental data for comparison are available. In case of spin–rotation constants, the calculated dependence on the rotational angular momentum quantum number are for both H₂ and F₂ in good agreement with the dependence deduced from measurements, while for HF not enough experimental data are available for a comparison.     

Magnetic scattering and unusual behavior of the critical fields and other parameters: Application to borocarbides

The pair-breaking effect and its impact on the properties of borocarbides is studied. The pair-breaking effect caused by localized magnetic moments drastically affects the superconducting properties. Interaction between the magnetic moments and the resulting ordering trend lead to a behavior entirely different from the conventional picture. The main focus is on the behavior of the upper () and lower () critical fields. In addition, the temperature dependence of several quantities (penetration depth, coherence length, etc.) has been calculated. The theory has been applied to the borocarbide LuNi₂B₂C and is in very good agreement with the recent experimental data. Received 29 June 1999     

Separation of Deuterium Isotope by Chemical Exchange between Hydrogen and Water Vapour

The separation factor of deuterium (α) for the exchange reaction between hydrogen and water vapour at 100 °C has been measured and was found to be equals to 2.52 and 2.50, depending on the used experimental technique.

An empirical equation relating the variation of the separation factor with temperature for such isotopic exchange reaction has been deduced. The values of α were calculated from 0–800 °C and indicated close agreement with those calculated from spectroscopic data.

Comparison of the deduced empirical equation with the general equation relating the separation factor with temperature for such reaction, allowed the calculation of the zero point energy, as well as the free energy as a function of temperature.     

Angular variation of the EPR linewidths of ions in tetragonal symmetries; Mn2+IN CaWO4

The angular dependence of the EPR linewidths of Mn²⁺ in tetragonal crystals is calculated under the assumption of a random distribution of lattice strains. A change in this angular dependence for different tetragonal groups is found. Data obtained for Mn²⁺ in CaWO₄ support the theory.     

New depth-profiling method by angular-dependent x-ray photoelectron spectroscopy

A non-destructive method for depth profiling by X-ray photoelectron spectroscopy, based on the dependence of the analysed depth with the electron emission angle, is presented.The extraction of the concentration profile from angular distribution experiments is achieved, in the framework of a flat-layer model, by minimizing the difference between theoretical and experimental relative intensities. The applicability and limitations of the method are discussed on the basis of computer simulation results. In particular, constraints reflecting the physical properties of the system must be introduced in the numerical treatments. The depth probed is of the order of 3λ, λ being the value of the inelastic mean free path, and the depth resolution is of the order of λ/3. In tests of the method, the concentration depth profiles of the Ag-Al₂O₃ and the SiO₂-Si interfaces and of the surface region of a Cu-Ni alloy have been obtained.     

White and some colored marbles as alternative radiation shielding materials for applications

ABSTRACT

In this paper, the radiation shielding parameters such as linear attenuation coefficients (LAC, µ), mass attenuation coefficients (MAC, µ/ρ), effective atomic numbers (Z_eff), effective electron densities (N_eff), half value of layers (HVL), mean free paths (MFP) and buildup factors (exposure (EBF) and energy absorption (EABF)) were investigated for cream (M1), pink (M2), white (M3), maroon (M4) and green (M5) marbles. Attenuation coefficients were measured in the energy region 31.18–661.66 keV photon energies. The values of Z_eff and N_eff were then calculated using these coefficients with logarithmic interpolation method, and HVLs and MFPs were calculated using the values of LAC of marble samples at the same photon energies. The experimental results were compared with the theoretical values obtained from WinXCom program, and good agreements were observed between the experimental and theoretical results. HVLs and MFPs of all marble samples were compared with those of some concretes, glasses and commercial radiation shielding glasses (SCHOTT Co.). The studied marbles were better radiation shielding materials than standard shielding concretes due to lower HVL and MFP values lower than the ordinary concrete. Finally, EBFs and EABFs of the marbles were calculated in the energy region 0.015–1?MeV up to penetration depths of 40 mfps by Geometric Progression method (G-P), and the results were discussed in terms of photon energies and chemical compositions of the marbles.     

α-Ti2Zr高压物性的第一性原理计算研究

基于密度泛函理论的第一性原理计算获得了α-Ti₂Zr的晶体结构、弹性常数、德拜温度和电子分布情况, 研究了它们与压力的关系. 计算得到的晶体结构参数与实验值一致. 运用有限应变方法计算得到了α-Ti₂Zr的体积模量B、剪切模量G、杨氏模量E和泊松比σ. B和E的零压值分别为101.2和35.6 GPa. G/B的值较小, 并且随着压力的增加而减小, 表明α-Ti₂Zr具有优异的延展性. 基于弹性常数得到平均声速, 从而获得了德拜温度Θ=321.7 K. 通过解Christoffel方程获得的压缩波和剪切波数据揭示α-Ti₂Zr具有较强的各向异性. 此外, 压力诱导电子从s轨道到d轨道的转移说明在一定压力下α-Ti₂Zr将转变为β相. 关键词： 第一性原理 α-Ti₂Zr')" href="#">α-Ti₂Zr 物性 高压     

Theoretical band structure calculation and superconductivity of NbC under pressure

Abstract

We report a theoretical calculation of the band structure and superconductivity of niobium carbide in the NaCl structure under pressure. The effect of pressure on the band structure is obtained by means of the self-consistent linear muffin-tin orbital method. The parameters necessary to calculate the superconducting transition temperature (T_c) are taken from our band structure results. The dependence of total energy on volume is calculated and is in good agreement with other earlier works. The calculated value of the cell parameter is in agreement with the experimental value (8.45 a.u). McMillan formula is used to calculate the value of T_c The calculated values of T_c are compared with the available experimental data.