Influence of the orthorhombic distortion on the van Hove singularities in the DOS and ARPES spectra of layered cuprates

Four atom states Cu3d_{x² −  y²}, Cu4s, O_a2p_xare involved in a tight-binding model for the superconducting CuO₂plane. The orthorhombic distortion is taken into account by the differences of Cu–O hopping amplitudes and single-site oxygen energies ε_aand ε_bof two oxygen positions in the elementary cell as well. An effective ‘oxygen’ Hamiltonian including only the electron amplitudes at the oxygen ions is derived. Simple expressions for the constant energy contours and the Fermi surface are obtained and they qualitatively describe the photoemission spectra. Extended saddle points nearp = (π,0) andp = (0,π) are observed in qualitative agreement with the ARPES data. The van Hove singularities of the density of states (DOS) related to the extended saddle points are calculated by a Monte Carlo method. It is found that the splitting of the singularity of the DOS at the bottom of the conduction band is created by the energy difference ε_a −  ε_b = 2δ.     

Investigation of electronic states of infinite-layer SrFeO2 epitaxial thin films by X-ray photoemission and absorption spectroscopies

We investigated the electronic states of a single-crystal SrFeO₂ epitaxial thin film in the valence-band and conduction-band regions using synchrotron-radiation X-ray photoemission and absorption spectroscopies. Fe 2p–3d resonant photoemission measurements revealed that the Fe 3d states have higher densities of states at binding energies of 3–5 eV and 5–8.5 eV in the valence-band region. The O K-edge X-ray absorption spectrum exhibited three peaks in the Fe 3d-derived conduction band hybridized with O 2p states; these can be assigned to Fe 3d_xy, 3d_xz + 3d_yz, and 3d_x²_–y². In addition, the indirect bandgap value of the SrFeO₂ film was determined to be 1.3 eV by transmission and absorption spectroscopies.     

Soft chemistry synthesis and characterizations of fully oxidized and reduced NdBaCo2O5+δ phases δ = 0, 1

The double ordered perovskites NdBaCo₂O₅ and NdBaCo₂O₆ were prepared by soft chemistry. The samples were characterized from a structural and chemical point of view, concomitantly with their physical properties. Upon reduction, NdBaCo₂O₅ is formed with a tetragonal unit cell (a = b = 3.94 Å, c = 7.57 Å) and presents an antiferromagnetic behavior. Upon oxidation, a complete stoichiometric ordered phase NdBaCo₂O₆ with a tetragonal unit cell (a = b = 3.88 Å, c = 7.63 Å) could be obtained with a ferromagnetic and a metallic behavior. Finally it is shown that these phases are able to reversibly catch and release oxygen, suggesting a high anionic conductivity.     

Stabilization of high spin FCC Fe in (Fe/Pd)n multilayers

Polycrystalline (Fe/Pd)_n multilayers are grown onto sapphire substrates at room temperature in a UHV system. The number of periods n=40 and the thickness of Pd layers of t_Pd=4 nm are kept constant, whereas the thickness of the Fe layers is varied from 1.5 to 5 nm. Structural properties are studied by in situ reflection high energy diffraction (RHEED), scanning tunnelling microscopy (STM) and ex situ by X-ray diffraction at small angles and large angles. Analyzing the experimental data using the program SUPREX we obtain interplanar distances of d_Fe=2.03±0.01 Å for an Fe layer thickness larger than about 2.5 nm as expected for (1 1 0) planes of BCC Fe. For Fe layers with thicknesses less than about 2.5 nm the interplanar distance is d_Fe=2.1±0.01 Å, which is close to the distance between (1 1 1) planes of FCC Fe with a lattice parameter of a=3.64 Å. Magnetic susceptibility measurements at temperatures between 1.5 and 300 K for (Fe/Pd)_n multilayers with FCC Fe yield a magnetic moment per Fe atom of μ=2.7±0.1 μ_B, which is about 20% larger compared to μ=2.2 μ_B for BCC Fe. We show that the occurrence of the large magnetic moment originates from FCC Fe being in the high spin (HS) state rather than from polarization effects of Pd at Fe/Pd interfaces.     

Studies of structural and electrical properties on four-layers Aurivillius phase BaBi4Ti4O15

BaBi₄Ti₄O₁₅ (BBT) ceramic was synthesized using mixed oxide route and the structural and electrical properties were investigated systematically. The structural studies confirmed it to be an n=4 member of the Aurivillius oxide. A broad dielectric peak with frequency dependent dielectric maximum temperature was observed. The dielectric relaxation obeyed the Vogel–Fulcher relation wherein f₀=8.37E+14 Hz, E_a=0.13 eV, and T_f=608.18 K. The diffuseness parameter γ established the relaxor nature and it was attributed to the A-site cationic disorder. The specimen exhibited the excellent reproducibility in the measurements of displacement current, a remnant polarization of 5.4 μC/cm², and a coercive field of 4.03 MV/m. The room temperature piezoelectric coefficient d₃₃ was found to be 23 pC/N and the field-induced strain S was about 0.018% at the 8 MV/m electric field.     

Synthesis,crystal growth and characterization of a semiorganic material: Calcium dibromide bis(glycine) tetrahydrate

Single crystals of semiorganic material calcium dibromide bis(glycine) tetrahydrate were grown from aqueous solution. The crystal belongs to monoclinic system, with a = 13.261(5) Å, b = 6.792(2) Å, c = 15.671(9) Å and β = 91.68(4)°. The presence of the elements in the title compound was confirmed by energy dispersive X-ray analysis. The solubility and metastable zone width were found. The grown crystals were tested by powder XRD, FTIR, Thermo Gravimetric and Differential Thermal Analysis, UV–vis–NIR analysis, dielectrical and mechanical studies. The transmittance of calcium dibromide bis(glycine) tetrahydrate crystal has been used to calculate the refractive index n, the extinction coefficient K and both the real ɛ_r and imaginary ɛ_i components of the dielectric constant as functions of wavelength. The optical band gap of calcium dibromide bis(glycine) tetrahydrate is 3.23 eV.     

High-resolution transmission electron microscopy study on reversion of Al2CuMg precipitates in Al–Cu–Mg alloys under irradiation

Image deconvolution analyses showed that reversion of S-Al₂CuMg precipitates occurred in an Al–Cu–Mg alloy during high-resolution transmission electron microscopy observations. A fraction of Mg and Cu atoms in the precipitates diffused into Al matrix due to electron beam irradiation at 300 kV, resulting in structural/chemical reversion of the precipitates. The structural reversion of the S-Al₂CuMg precipitates is closely related with irradiation-induced displacement of atoms. The strong attraction between Cu and Mg atoms might assist the sub-threshold displacement of Cu atoms. One transitional structure is determined to be S′′-Al₁₀Cu₃Mg₃, a precursor of S-Al₂CuMg. Two other transitional structures, Al₃CuMg and Al₁₈Cu₅Mg₅ which have the same lattice parameters of a = c = 0.405 nm as that of S′′-Al₁₀Cu₃Mg₃, but different b values, are suggested.     

Synthesis and visible light photocatalysis water splitting property of chromium-doped Bi4Ti3O12

Photocatalysts Bi₄Ti_3 ? xCr_xO₁₂(x = 0.00, 0.06, 0.15, 0.30, 0.40, and 0.50) with perovskite structure were synthesized by sol–gel method and their electronic structures and photocatalytic activities were investigated. The Bi₄Ti_2.6Cr_0.4O₁₂ photocatalyst exhibited the highest performance of H₂ evolution in methanol aqueous solution (58.1 μmol h^? 1 g^? 1) under visible light irradiation (λ > 400 nm) without a co-catalyst, whereas no H₂ evolution is observed for Bi₄Ti₃O₁₂ under the same conditions. The UV–vis spectra indicated that the Bi₄Ti_2.6Cr_0.4O₁₂ had strong photoabsorption in the visible light region. The results of density functional theory (DFT) calculation illuminate that the conduction bands of Bi₄Ti₃O₁₂ are mainly attributable to the Ti 3d + Bi 6p orbitals, and the valence bands are composed of O 2p + Bi 6s hybrid orbitals, while the conduction bands of chromium-doped Bi₄Ti₃O₁₂ are mainly attributable to the Ti 3d + Bi 2p + Cr 3d orbitals, and the O 2p + Cr 3d hybrid obitals are the main contribution to the valence band.     

Comparative study of large-solid-core photonic crystal fibers: Dispersion and effective mode area

In this study, large-solid-core photonic crystal fibers with fixed air-hole diameter d = 0.84 μm and with fixed pitch length Λ = 4.2 μm are investigated for different d/Λ ratios. The dispersions and the effective mode-areas are obtained and compared for both the structures. It is seen that the dispersion management is easier by using the fixed d structures, but for working around the same zero dispersion points in a large interval of d/Λ the fixed Λ structures are more available. The A_eff values larger than 100 μm² are obtained with d/Λ smaller than 0.2 for both the two structures. A_eff increases rapidly with decreasing d/Λ to 0.1 and then reaches to A_eff value of 500 μm² at the d/Λ = 0.1 for the fixed d structures. The single-mode regime for the two structures is also discussed.     

Pinning,thermally activated depinning and their importance for tuning the nanoprecipitate size and density in high Jc YBa2Cu3O7−x films

YBa₂Cu₃O_7?x (Y123) films with quantitatively controlled artificial nanoprecipitate pinning centers were grown by pulsed laser deposition (PLD) and characterized by transport over wide temperature (T) and magnetic field (H) ranges and by transmission electron microscopy (TEM). The critical current density J_c was found to be determined by the interplay of strong vortex pinning and thermally activated depinning (TAD), which together produced a non-monotonic dependence of J_c on c-axis pin spacing d_c. At low T and H, J_c increased with decreasing d_c, reaching the very high J_c ～ 48 MA/cm² ～20% of the depairing current density J_d at 10 K, self-field and d_c ～ 10 nm, but at higher T and H when TAD effects become significant, J_c was optimized at larger d_c because longer vortex segments confined between nanoprecipitates are less prone to thermal fluctuations. We conclude that precipitates should extend at least several coherence lengths along vortices in order to produce irreversibility fields H_irr(77 K) greater than 7 T and maximum bulk pinning forces F_p,max(77 K) greater than 7–8 GN/m³ (values appropriate for H parallel to the c-axis). Our results show that there is no universal pin array that optimizes J_c at all T and H.     

Mechanisms of karyotype differentiation in Cassidinae sensu lato (Coleoptera,Polyphaga, Chrysomelidae) based on seven species of the Brazilian fauna and an overview of the cytogenetic data

Among the subfamilies of Chrysomelidae, Cassidinae sensu lato (s.l.) includes 6000 species distributed in 43 tribes. Approximately 100 of these species were cytogenetically analyzed and most of them presented 2n = 18 = 16 + Xy_p, which was smaller than 2n = 20 = 18 + Xy_p considered basal for Polyphaga. However, some groups of species presented maintenance of the basal diploid number and others showed increase in this number. Certain species of the latter group also exhibited variation in the type of sex chromosome system (SCS). Considering the recent taxonomic revision accomplished for the Cassidinae s.l. species, the existence of phylogenetic relationship for some species of this subfamily, the high diversity of species of this group in the Neotropical region, and the low number of Cassidinae s.l. species karyotyped so far, the aim of the present work was to establish the main mechanisms involved in the karyotype evolution of this subfamily through the study of seven species of the Brazilian fauna and overview of the cytogenetic data. The individuals were collected in southeast and south of Brazil. The chromosomal preparations obtained from embryo and testes of adult males were stained with Giemsa solution. The species Agroiconota inedita (2n = 42 = 40 + Xy_p), Charidotella (s.str.) immaculata (2n = 22 = 20 + Xy_p), Charidotella (s.str.) sexpunctata (2n = 22 = 20 + Xy_p), and Stolas chalybaea (2n = 24 = 22 + Xy_p) revealed diploid number higher than that established as basal for Polyphaga and biarmed chromosomes. The karyotype of Cteisella confusa, Deloyala cruciata, and Metriona elatior showed the chromosomal formulae 2n = 18 = 16 + Xy_p considered modal for Cassidinae s.l. and biarmed chromosomes. The seven species exhibited easily identified sex chromosomes due to their size and/or morphology. The analysis of meiotic cells of all the species showed pachytenes with a positively heteropycnotic block probably corresponding to the sex chromosomes; diplotenes with a high number of bivalents with two chiasmata and sex chromosomes in a parachute configuration, and metaphases II that confirmed the chromosomal morphology, the type of SCS, and the regular segregation of all chromosomes. The data regarding to the number and morphology of the chromosomes, their behaviour during meiosis, and type of SCS were inedit for the majority of these species. In relation to the all Cassidinae s.l. species that presented SCS of the Xy_p type, A. inedita was that with the highest diploid number. Furthermore, this work reported for the first time the cytogenetic information of representatives of the genera Cteisella and Metriona. Taking into account the phylogenetic and cytogenetic data of Cassidinae s.l. species, the karyotype differentiation of this group seems to have occurred from the basal karyotype of Polyphaga by decrease in the chromosome number and subsequent increase in this number. Pericentric inversion, centric fusion and fission seem to have been the main mechanisms that promoted the evolution of the autosomes. However, in the sex chromosome evolution, the mechanisms involved were centric fission and/or chromosomal translocation.     

Superconducting characteristics and microstructure of polycrystalline Zn-doped In2O3 films

In order to investigate the relation among the superconducting transition T_c, carrier density n, resistivity ρ and the microstructure in the polycrystalline (In₂O₃)_1?x–(ZnO)_x films, we prepared specimen films by post annealing of amorphous films with x = 0.025 at various annealing temperature T_a and for annealing time t_a = 1 h and 4 h. As for microstructures, we have investigated the distribution of elements by scanning transmission electron microscopy (STEM) and electron energy-loss spectroscopy (EELS). We have found followings: (1) The annealed films clearly show the superconductivity of which T_c depends on T_a, t_a and n. This indicates that the superconductivity is determined by the combination of crystallinity and carrier density. (2) The data on STEM–EELS spectra mapping of indium plasmon indicate that droplets of the pure indium phase exist inside a film, where the distribution of these droplets dispersed. Therefore, it seems that droplets do not form an electrical conducting path, that is, it is possible that observed superconductivity is due to intrinsic characteristic of polycrystalline (In₂O₃)_1?x–(ZnO)_x films.     

Influence of one CO molecule on structural and electronic properties of monatomic Cu chain

By using first-principles calculations, we have systematically investigated the structural and electronic properties of an infinite linear monatomic Cu chain with an adsorbed CO molecule. We find that the bridge geometry is energeticabsally favored not only when the Cu–Cu bond below the molecule is unstretched, but also for a wide range of d_Cu–Cu up to about 4.20 Å, while the substitutional geometry is favored only in the hyperstretched situation d_Cu–Cu>4.80 Å. Charge density differences point out the electron transfer is from the Cu atoms to the adsorbed CO molecule. The binding mechanism of CO to Cu chain can be described by the Blyholder’s model, in terms of σ-donation of electron density from the nonbonding CO-5σ orbital into empty metal orbitals and π-backdonation from the occupied metal d orbitals to empty CO-2π^⁎ orbital. The donation/backdonation process leads to the formation of bonding/antibonding pairs, 5σ_b/5σ_a and 2π_b^⁎/2π_a^⁎, with the 5σ_a lying above E_f and the 2π_b^⁎ below E_f.     

Structure,optical spectroscopy and dispersion parameters of ZnGa2Se4 thin films at different annealing temperatures

Thin films of ZnGa₂Se₄ were deposited by thermal evaporation method of pre-synthesized ingot material onto highly cleaned microscopic glass substrates. The chemical composition of the investigated compound thin film form was determined by means of energy-dispersive X-ray spectroscopy. X-ray diffraction XRD analysis revealed that the powder compound is polycrystalline and the as-deposited and the annealed films at T_a = 623 and 673 K have amorphous phase, while that annealed at T_a = 700 K is polycrystalline with a single phase of a defective chalcopyrite structure similar to that of the synthesized material. The unit-cell lattice parameters were determined and compared with the reported data. Also, the crystallite size L, the dislocation density δ and the main internal strain ε were calculated. Analyses of the AFM images confirm the nanostructure of the prepared annealed film at 700 K. The refractive index n and the film thickness d were determined from optical transmittance data using Swanepoel's method. It was found that the refractive index dispersion data obeys the single oscillator model from which the dispersion parameters were determined. The electric susceptibility of free carriers and the carrier concentration to the effective mass ratio were determined according to the model of Spitzer and Fan. The analysis of the optical absorption revealed both the indirect and direct energy gaps. The indirect optical gaps are presented in the amorphous films (as-deposited, annealed at 623 and 673 K), while the direct energy gap characterized the polycrystalline film at 700 K. Graphical representations of ε₁, ε₂, tan δ, ? Im[1/ε*] and ? Im[(1/ε* + 1)] are also presented. ZnGa₂Se₄ is a good candidate for optoelectronic and solar cell devices.     

Magnetoresistance hysteresis of bulk textured Bi1.8Pb0.3Sr1.9Ca2Cu3Ox + Ag ceramics and its anisotropy

Magnetoresistance of bulk textured Bi_1.8Pb_0.3Sr_1.9Ca₂Cu₃O_x + Ag ceramics has been studied in the magnetic fields applied parallel and perpendicular to a–b planes of Bi2223 crystallites. Besides well known anisotropy of magnetoresistance of textured superconductors (R_H || c > R_H || a–b), anisotropic hysteresis of R(H) dependences was investigated. Parameters characterizing hysteretic R(H) curves differ for the cases H || c and H || a–b. This behavior is explained within the model of a granular superconductor where the total magnetic induction in the intercrystallite boundaries is superposition of the external field and the magnetic field induced by dipole magnetic moments of neighbor crystallites.     

Magnetic properties of GdCo12B6 compound under high pressures

The effects of hydrostatic pressure up to 10 kbar on Curie temperature T_C, compensation temperature T_COMP and spontaneous magnetization M_S of ferrimagnetic GdCo₁₂B₆ compound have been studied. Two antiferromagnetically coupled sublattices that are carrying magnetization of typically 0.42 μ_B/Co atom and 7 μ_B/Gd cancel out at compensation temperature at about 50 K and magnetic ordering temperature T_C=163±2 K. The volume dependence of intrinsic magnetic properties of the GdCo₁₂B₆ compound has been determined by studying it under hydrostatic pressure. The observed increase of M_S with pressure (dM_S/dp=+0.005 μ_B kbar^?1 at 5 K) is attributed predominantly to the pressure induced decrease of Co magnetic moments. The crucial role of Co in this behavior is confirmed by the change of sign of the pressure slope at temperatures above T_COMP and by the fact that the estimated decrease of m_Co is also quite comparable with pressure induced decrease of M_S in YCo₁₂B₆ (dM_S/dp=?0.007 μ_B kbar^?1). The decrease of m_Co is also responsible for the increase of T_COMP with pressure (dT_COMP/dp=+0.06 K kbar^?1). The decrease of T_C with pressure (dT_C/dp=?0.55 K kbar^?1) is comparable to the decrease observed on RCo₁₂B₆ compounds with non-magnetic R and can be attributed to the volume dependence of Co–Co exchange interactions. The remarkable role of the hybridization as a consequence of small distances between Co and B atoms could be a background of this rather unexpected volume stability of magnetic properties.     

Interface capacitance of nano-patterned electrodes

By employing numerical solutions of the Poisson–Boltzmann equation we have studied the interface capacitance of flat electrodes with stripes of different potentials of zero charge ?_pzc. The results depend on the ratio of the width of the stripes l to the dielectric screening length in the electrolyte, the Debye length d_Debye, as well as on the difference Δ?_pzc in relation k_BT/e. As expected, the capacitance of a striped surface has its minimum at the mean potential of the surface if l/d_Debye << 1 and displays two minima if l/d_Debye >> 1. An unexpected result is that for Δ?_pzc ? 0.2V, the transition between the two extreme cases does not occur when l ? d_Debye, but rather when l > 10d_Debye. As a consequence, a single minimum in the capacitance is observed for dilute electrolytes even for 100 nm wide stripes. The capacitance at the minimum is however higher than for homogeneous surfaces. Furthermore, the potential at the minimum deviates significantly from the potential of zero mean charge on the surface if l > 3d_Debye and Δ?_pzc is larger than about 4k_BT/e. The capacitance of stepped, partially reconstructed Au(11n) surfaces is discussed as an example. Consequences for Parsons–Zobel-plots of the capacitances of inhomogeneous surfaces are likewise discussed.     

Self-induced polarization rotation of laser beam in fullerene (C70) solutions

Nonlinear self-rotation of elliptically polarized laser pulses (λ = 532 nm, τ_FWHM ~ 12 ns) in toluene, benzene and binary mixture (toluene + ethanol) solutions of fullerene C₇₀ has been investigated experimentally. Absolute values and signs of the nonlinear refractive indices (n₂) and nonlinear optical susceptibilities χ⁽³⁾(ω, ? ω, ω) of C₇₀ solutions in toluene and benzene at different values of polarization ellipse (θ = 0.2 ÷ 0.8) have been determined. High-resolution transmission electron microscope studies of C₇₀ solutions showed that in toluene + ethanol mixtures ball-shaped C₇₀ clusters are formed with particle sizes in the range ~ 100 ÷ 500 nm. It has been demonstrated, that the clusters sizes depend on the C₇₀ concentration and volume fraction of ethanol in toluene. Correlation between the processes of C₇₀ clusters formation in solutions and the values of polarization self-rotation angle of transmitted laser beam has been demonstrated. Physical mechanisms of laser induced optical activity in fullerene solutions have been discussed.     

The generalized Fresnel–Hadamard complementary transformation for asymmetric beamsplitter

Based on the newly developed parameterized coherent-entangled state representation we propose so-called the generalized Fresnel–Hadamard complementary transformation for asymmetric beamsplitter, which is unitary. The new unitary operator plays the role of both Fresnel transformation for a₁ sin θ ? a₂ cos θ and Hadamard transformation for a₁ cos θ + a₂ sin θ, respectively. Physically, a₁ sin θ ? a₂ cos θ and a₁ cos θ + a₂ sin θ could be a asymmetric beamsplitter’s two output fields. We show that the two transformations are concisely expressed in the parameterized coherent-entangled state representation as a projective operator in integration form.