Cluster formation and laser-induced effects in the ablation of 2Cu(CO3)·Cu(OH)2. Time-of-flight mass spectrometric study

The mechanism of laser ablation of 2Cu(CO₃)·Cu(OH)₂ at 308 nm is investigated by time-of-flight mass spectroscopy at laser fluences in the range of 0.07 to 0.6 Jcm^-2. The neutral and ion composition of the plume reveals the presence of Cu, Cu₂O, CuO, H₂O and CO₂, which appear as free species or forming clusters. Plume composition is compatible with a thermal ablation mechanism which involves chemical processes similar to those reported for the purely thermal decomposition of the target. Velocity distributions of neutral species in the plume are measured and fitted to shifted Maxwell–Boltzmann time distributions; the best fitting yields flow velocities of 0.07 cms^-1 for CO₂ and Cu and 0.04 cms^-1 for Cu₂, which is compatible with an expansion regime characterized by weak interaction of the ejected particles. PACS 82.30.Nr; 78.70.-g     

First-principles study of the adhesive and mechanical properties of the O-terminated α-Al2O3(0001)/Cu(111) interfaces

Adhesive and mechanical properties of the O-terminated (O-rich) α-Al₂O₃(0001)/Cu(111) interface have been examined by the first-principles pseudopotential method. Strong Cu–O covalent and ionic interactions exist, such as Cu3d–O2p hybridization and substantial electron transfer from Cu to O, which result in larger adhesive energy, greater tensile strength and larger interfacial Young's moduli than the Al-terminated (stoichiometric) interface with electrostatic–image and Cu–Al hybridization interactions. Substantial effects of interfacial Cu–O coordination are also present. Changes in the interface electronic structure for cleavage have been examined. Cu–O interlayer potential curves have been analyzed using the universal binding energy relation and compared with Cu–Al and Cu–Cu curves, which is valuable for the development of effective interatomic potentials in large-scale simulations.     

Structural,electronic and magnetic properties of the Mn-Ni(110) c(2×2) surface alloy

<正>Using first-principles total energy method,we study the structural,the electronic and the magnetic properties of the MnNi(110) c(2×2) surface alloy.Paramagnetic,ferromagnetic,and antiferromagnetic surfaces in the top layer and the second layer are considered.It turns out that the substitutional alloy in the outermost layer with ferromagnetic surface is the most stable in all cases.The buckling of the Mn-Ni(110) c(2×2) surface alloy in the top layer is as large as 0.26 A(1 A=0.1 nm) and the weak rippling is 0.038 A in the third layer,in excellent agreement with experimental results.It is proved that the magnetism of Mn can stabilize this surface alloy.Electronic structures show a large magnetic splitting for the Mn atom,which is slightly higher than that of Mn-Ni(100) c(2×2) surface alloy(3.41 eV) due to the higher magnetic moment.A large magnetic moment for the Mn atom is predicted to be 3.81μB.We suggest the ferromagnetic order of the Mn moments and the ferromagnetic coupling to the Ni substrate,which confirms the experimental results.The magnetism of Mn is identified as the driving force of the large buckling and the work-function change.The comparison with the other magnetic surface alloys is also presented and some trends are predicted.     

Superlattice structures in solid solution of high-Tc YBa2Cu3O7−δ and (Pb,Cu)Sr2(Ca,Y)Cu2O7−δ superconductors

A complete solid solution range exists between the systems YBa₂Cu₃O_7−δ and (Pb,Cu)Sr₂(Ca,Y)Cu₂O_7−δ has been found with general stoichiometry (Pb_0.75xCu_1−0.75x)(Sr_2xBa_2−2x)(Ca_0.5xY_1−0.5x)Cu₂O_7−δ. Energy dispersive spectrometry and X-ray diffraction identified that a true solid solution exists. Superlattice structures observed by electron diffraction across the solid solution range have a modulation range have a modulation periods along a* which can be varied by altering both the compositional parameter x and the overall oxygen content. The existence of these superlattices infers that the solid solution is non-random and therefore thermodynamically non-ideal. The superconducting transition temperatures, T_c, across the solid solution range are also strongly dependent on the composition, x, but no direct relationship with the modulation period has been established. From these studies it may be concluded that the solid solution between known superconductors is possible, although involving some partial ordering of the lattice, but ordering of cations in the rock-salt to charge reservoir layer is not a significant factor in determining the superconducting properities, which depend more closely on the overall composition and hence on the ability of the charge reservoir layer to transfer charge to the superconducting layers.     

Dispersion of the oxygen-induced bands on Cu (110) - an angle-resolved ups study of the system p(2×1)O/Cu(110)

The two-dimensional electronic energy bands induced by adsorption of atomic oxygen on Cu(110) are measured with angle-resolved photoelectron spectroscopy (ARUPS). Three oxygen-derived bonding bands and two Cu - derived antibonding bands are found below the Fermi energy. The dispersions can be described by assuming nearest-neighbour σ and π CuO bonds along the [001] direction with oxygen in a long bridge site.     

Lattice dynamics of the superconducting Bi2Sr2Ca(Cu,Sn)2O8−y

Phonon anomaly was observed below 140 K for the absorption area (lnA) and the isomer shift () plotted against the temperature (T) in the¹¹⁹Sn Mössbauer study of the Bi₂Sr₂Ca(Cu_0.995Sn_0.005)₂O_8–y superconductor (glass-ceramic,T _c(on)=86 K), which was prepared by heat treatment of the glassy sample. The anomaly suggests that the softening (quenching) of the lattice vibration causes the superconducting transition, as was observed in several YBa₂(Cu, Sn)₃O_7–y superconductors. Fitting of the theoretical curve for the normal phonon of the combined Debye and Einstein model to the lnA versusT and versusT plots yielded _D and _E of 240 and 140 K, respectively. These results suggest that the probe (Sn⁴⁺) was located at the interstitial site close to the Cu site, and the softening of the Cu site vibration could be detected before the superconducting transition took place. Disordered structure seems to be favorable for the detection of phonon anomaly in the Bi system.     

Bond properties of the chalcopyrite and stannite phases in the Cu–(In,Ga)–Se system

Bond properties of the chalcopyrite and (defect) stannite phases in the Cu–(In,Ga)–Se system are compared in view of the bond overlap population calculated by the molecular orbital calculation of the DV-Xα method. Bond stretching force constant α is estimated for the stannite phases through the bond Ovlp. The Cu–Se and In(Ga)–Se bonds in defect stannite structure are considered to be mechanically weakened by the 2b-site vacancies. We estimate the weakened force constants to be 60–70% of those in the chalcopyrite structure. On the other hand, in In(Ga)-rich stannite, In(Ga)_4d–Se_8i and In(Ga)_2b–Se_8i bonds are estimated to be tighter by 23–25 and 8–9%, respectively, than In(Ga)_4b–Se_8d bond in the chalcopyrite structure. The Γ₁ frequencies of the stannite phases are also calculated using the estimated force constants. Characteristic Raman signals peaked at 160–175 cm⁻¹ observed for the Cu(In_1−xGa_x)₃Se₅ system are explained by the Cu-rich phase for the Cu–In–Se system, and the phase combination of Cu-rich and Ga_2aV_2b types for the Cu–Ga–Se system from these calculations.     

The parton distribution functions of the photon and the structure functionF 2 γ (x,Q 2)

We present new parametrisations of the parton distribution functions of the photon including the first parametrisation in next-to-leading order QCD. We take into account some recent theoretical considerations pertaining to the gluon content of the photon,g ^γ. We argue that if an evolution is started at very lowQ ² and a fit to allF ₂ ^γ data performed with no constraints on the gluon distribution, then physically unreasonable gluon distributions may result. Our results support recent indications thatQ ₀ ² ≤1 GeV² is too low a value from which to start a perturbative evolution. Starting our evolution atQ ₀ ² =5.3 GeV², we evolve up inQ ² using a modified version of Rossi's Ansatz. The limited lever arm inQ ² leads to limited sensitivity to the QCD scale parameter Λ, though there is a preference for low values in the 0.1–0.2 GeV range. We also present new parametrisations of the singular asymptotic quark and gluon distribution functions of the photon which we believe are more accurate than those in current use.     

Zeeman-driven phase transition within the superconducting state of κ-(BEDT-TTF)2Cu(NCS)2

(13)C nuclear magnetic resonance measurements were performed on κ-(BEDT-TTF)(2)Cu(NCS)(2), with the external field placed parallel to the quasi-2D conducting layers. The absorption spectrum is used to determine the electronic spin polarization M(s) as a function of external field H at a temperature T=0.35 K. A discontinuity in the derivative dM(s)/dH at an applied field of H(s)=213±3 kOe is taken as evidence for a Zeeman-driven transition within the superconducting state and stabilization of inhomogeneous superconductivity.     

Relaxation of the analyzing power of the (p, τX) and (p, αX) reactions in the continuum

The observed continuous decrease of the analyzing power for the reactions ($\text{p}$, τX) and ($\text{p}$, αX) on ⁹⁰Zr and ²⁰⁹Bi at E_p = 72 MeV as a function of the excitation energy of the final nucleus is described by a phenomenological relaxation process.     

Structural, electronic and magnetic properties of the Mnben Ni(110) c(2×2) surface alloy

Using first-principles total energy method, we study the structural, the electronic and the magnetic properties of the MnNi(110) c(2×2) surface alloy. Paramagnetic, ferromagnetic, and antiferromagnetic surfaces in the top layer and the second layer are considered. It turns out that the substitutional alloy in the outermost layer with ferromagnetic surface is the most stable in all cases. The buckling of the Mn–Ni(110) c(2×2) surface alloy in the top layer is as large as 0.26á(1á=0.1 n13) and the weak rippling is 0.038 AA in the third layer, in excellent agreement with experimental results. It is proved that the magnetism of Mn can stabilize this surface alloy. Electronic structures show a large magnetic splitting for the Mn atom, which is slightly higher than that of Mn–Ni(100) c(2×2) surface alloy (3.41 eV) due to the higher magnetic moment. A large magnetic moment for the Mn atom is predicted to be 3.81 μ_B. We suggest the ferromagnetic order of the Mn moments and the ferromagnetic coupling to the Ni substrate, which confirms the experimental results. The magnetism of Mn is identified as the driving force of the large buckling and the work-function change. The comparison with the other magnetic surface alloys is also presented and some trends are predicted.     

Temperature Dependence of the Critical Field of the Organic Superconductor κ-(BEDT-TTF)2Cu[N(CN)2]Br

JETP Letters - We present upper critical magnetic fields data for κ(BEDT-TTF)2Cu[N(CN)2]Br (hereafter k-Br), single crystals with the magnetic field applied either or perpendicular and...     

Systematic analysis of the structural,elastic, and electronic properties of Ti–Cu–Me (Me=Al,Ga and In) ternary intermetallics

The structural, elastic, and electronic properties of eight intermetallics in Ti–Cu–Me (Me=Al, Ga and In) systems were investigated with the first-principles method. The calculations were performed within the generalized gradient approximation (GGA) with the density functional theory (DFT) using the supercell (SC) method. Calculation results show that the SC approximation is accurate at zero pressure. These intermetallics are classified as stable and metastable in our investigation. The stable phases are those presented in the equilibrium phase diagram at room temperature. The metastable phases are those that usually appear in the equilibrium phase diagram at higher temperatures. The values of calculations show that the TiCuAl, Ti₂CuAl₅, and TiCu₂In compounds are brittle, and the Ti_0.5CuAl_0.5, TiCu₂Al, TiCuGa, Ti₂CuGa₅, and Ti_0.5CuIn_0.5 compounds are ductile at zero pressure.     

A photoemission study (XPS and UPS) of the superconductor ErBa2Cu4O8 and comparison with YBa2Cu3O7-δ(δ≈0,1)

Core level and valence band photoemission spectra of the 124 superconductor ErBa₂Cu₄O₈ are investigated using MgK , HeI, and HeII radiation and compared with photoemission spectra of orthorhombic YBa₂Cu₃O₇ and tetragonal YBa₂Cu₃O_6.2 samples. It is found that the Cu 2p _3/2 core level and the UPS valence band spectra of ErBa₂Cu₄O₈ and YBa₂Cu₃O₇ are very similar but differ significantly from those of YBa₂Cu₃O_6.2. From the resemblance between the ErBa₂Cu₄O₈ and YBa₂Cu₃O₇ spectra it follows that the electronic structures of these two compounds are closely related in spite of an additional CuO chain in the 124 phase. The differences between the YBa₂Cu₃O_6.2 spectra and the other spectra are explained by the the presence of monovalent copper at the crystallographic Cu(1) sites. The Cu 2p _3/2 lineshapes of the here studied superconductors and some Cu^II compounds are discussed.     

Structural,optical and gas sensing properties of Cu2O/CuO mixed phase: effect of the number of coated layers and (Cr + S) co-Doping

Thin films of Cu₂O/CuO mixed phase have been deposited on pre-cleaned glass substrate by a spin-coating technique. The influence of Cr-doping, (Cr?+?S) co-doping and the number of coated layers on the structures and optical behaviors of the films were investigated by X-ray diffraction (XRD), Fourier transform infrared (FTIR), Raman, and UV-Visible spectroscopies. From XRD, FTIR and Raman results; the films are composed of polycrystalline monoclinic CuO and cubic Cu₂O phases with crystallite sizes ranged from 10.05 to 23.08?nm. Increasing the thickness improves the films’ crystallinity and decreases the defects level in the films. Cr and S incorporation encourages the growth of CuO phase at the expense of Cu₂O one and affects the preferred growth direction. The doping with Cr and S blue shifted the B_g mode and multi-phonon transitions. The direct and indirect optical band gaps decreased from 2.25?eV and 1.60?eV to 2.10?eV and 1.20?eV by growing the number of deposited layers from 2 to 8 layers. The film sensitivity towards CO₂ at different gas flow rate was studied and compared with those of similar systems. Also; response time, recovery time, detection limit, and limit of quantification are estimated.     

Influence of ternary addition of transition elements (Cr,Si and Mn) on the microstructure and magnetic properties of nano-structured CuCo alloy

The current state of studies presents the effect of ternary addition of transition elements such as Mn, Cr and Si (10 wt%) on the mechanically driven non-equilibrium solubility of 40 wt% Co containing Cu–Co alloy. X-ray powder diffraction analysis indicates that addition of Mn has been found to be the most effective in enhancing the solubility and formation of a complete solid solution between Co and Cu in a short duration (30 h) of ball milling. The microstructure of the ball milled CuCoMn alloy was found to be stable after the isothermal annealing up to a temperature of 450 °C for 1 h. The magnetic properties such as magnetic saturation, coercivity and remanence of ball milled CuCo alloy in the presence of Mn significantly altered after annealing in the temperature range 350–650 °C for 1 h. The best combination of magnetic properties of CuCoMn alloy has been found after annealing at 550 °C for 1 h.     

Temperature dependence of the Cu(2) NQR line width in YBa2Cu3O7−y

Precision X-ray structural studies were carried out for LiNbO₃:Zn_x single crystals with x=0.0, 2.87, 5.20, and 7.60 at. %. It was found that the insertion of the Zn atoms into the Li position was accompanied by a decrease in the concentration of intrinsic Nb_Li defects. At x=7.6%, the Zn atoms change their locations in the lattice and partially occupy the Nb positions. This clarifies the structural nature of the “threshold” Zn concentration, which manifests itself as singularities in the concentration dependences of various optical properties. The structural origin of the threshold concentration is likely a common feature of all nonphotorefractive impurities (Mg, Zn, In, and Sc) in LiNbO₃. A change in the intrinsic defect structure of the LiNbO₃ crystals with different Zn concentrations is discussed.     

Crystal structure of the inverse weberite ZnFeF5(H2O)2, magnetic and mössbauer study of the antiferromagnet ZnFeF5(H2O)2 and ferrimagnet Mn FeF5(H2O)2

The room temperature crystal structure of the inverse weberite ZnFeF₅ (H₂O)₂ is refined from powder X-ray diffraction. The cell is orthorhombic (S.G. Imma, a = 7.475(1) →A, b = 10.766(1) →A, c = 6.594(1) →A, z = 4). Below T_N = 9(2) K, ZnFeF₅(H₂O)₂ becomes a 1-D antiferromagnet. This behaviour was characterized by susceptibility and magnetization measurements and Mössbauer spectroscopy. On the contrary, isotypic MnFeF₅(H₂O)₂ is confrimed to be a ferrimagnet below T_c = 39.5(1)K. Its magnetic and Mössbauer characteristics are, above and below T_c,and agree with a 3-D magnetic character. Ferrimagnetism could be due to frustration effects as in previously described Fe₂F₅(H₂O)₂.     

Effect of β-cyclodextrin, surfactants and solvent on the reactions of the recently synthesized Schiff base and its Cu(II) complex with cyanide ion

The kinetic of the reactions of the recently synthesized Schiff base (PABST) and its complex with Cu(II) (Cu-PABST) with CN⁻ in a 30:70 (v/v) mixture of DMF:water was investigated at pH 6.0 and 10.0, respectively, using multivariate curve resolution alternative least squares (MCR-ALS) method. The effects of different parameters such as volume percent of DMF, pH and surfactants and β-cyclodextrin (β-CD), on observed rate constant of the reactions were investigated. Cetyltrimethylammonium bromide (CTAB) decreased the rate constant of PABST reaction and increased the rate constant of Cu-PABST reaction with CN⁻. Sodium dodecyl sulfate (SDS) and Triton X-100 decreased the rate constant of both reactions. Also the stability constant for the inclusion complexes of PABST and Cu-PABST, and observed rate constants for the reactions of β-CD-PABST and β-CD-Cu-PABST) with CN⁻ were determined. β-CD decreased the rate constant of PABST reaction with CN⁻ by protecting iminium groups of the Schiff base, while β-CD increased the rate constant of the reaction of Cu-PABST with CN⁻.     

Absorption spectra and isotope shifts of the(2, 0),(3, 1), and(8, 5) bands of the A~2Π_u-X~2Σ_g~+ system of ~(15)N_2~+ in near infrared

The high-resolution absorption spectra of the(2, 0),(3, 1), and(8, 5) bands of the A~2Π_u–X~2Σ_g~+system of~(15) N_2~+ have been recorded by using velocity modulation spectroscopy technique in the near infrared region. The rotational constants of the X~2Σ_g~+and A~2Π_u states of~(15) N_2~+ were derived from the spectroscopic data. The isotope shifts of these bands of the A~2Π_u–X~2Σ_g~+system of~(14) N_2~+ and~(15) N_2~+ were also analyzed and discussed.