Structural and electrical properties of Nd ion modified lead zirconate titanate nanopowders and ceramics

A modified sol-gel method is used for synthesizing Nd ion doped lead zirconate titanate nanopowders Pb_{1 - 3x}/2Nd_xZr₀.52Ti₀.48O₃ (PNZT) in an ethylene glycol system with zirconium nitrate as zirconium source. The results show that it is critical to add lead acetate after the reaction of zirconium nitrate with tetrabutyl titanate in the ethylene glycol system for preparing PNZT with an exact fraction of titanium content. It has been observed that the dopant of excess Nd ions can effectively improve the sintered densification and activity of the PNZT ceramics. Piezoelectric, dielectric and ferroelectric properties of the PNZT ceramics are remarkably enhanced as compared with those of monolithic lead zirconate titanate (PZT). Especially, the supreme values of piezoelectric constant (d₃₃) and dielectric constant (\it ε) for the PNZT are both about two times that of the monolithic PZT and moreover, the remnant polarization (P_r) also increases by 30%. According to the analysis of the structures and properties, we attribute the improvement in electrical properties to the lead vacancies caused by the doping of Nd ions.     

Ab initio calculations of the ionization spectrum of SO2

The ionization spectrum of sulfur dioxide has been successfully studied by using the symmetry-adapted-cluster configuration-interaction （SAC-CI） general-R and SD-R methods and the basis set correlation-consistent polarized valence triple-zeta （cc-pVTZ）. The SAC-CI general-R method reproduces the experimental spectrum well for both the main peaks and the satellite peaks of ionization spectrum of SO2. The sequence of ionic states corresponding to main peaks of SO2 has been re-determined according to the SAC-CI conclusions and it is reordered as X^2A1, A^2B2, B2A2, C^2B1,D^2A1, E^2B2 and F^2A1. Besides, the equilibrium structures and adiabatic ionization potentials （AIPs） of ionic states of main peaks of SO2 are calculated by using the SAC-CI SD-R method.     

First-principles investigation of BAs and BxGa1-xAs alloys

First-principles investigation of BAs and BxGa1-xAs alloys Using first-principles calculations in the generalized gradient approximation, the electronic properties of BAs and BxGa1-xAs alloys are studied. At the Brillouin-zone centre, the lowest conduction band is the three-degenerate p-like Г15c state rather than s-like Г1c state, and the conduction band minimum （CBM） is along the A line between the Г and X points-at approximately 11/14（1,0,0）2π/a. With boron content at 0%-18.75%, BxGa1-xAs alloys have a small （2.6 eV） and relatively composition-independent band-gap bowing parameter, the band-gap increases monotonically by -18meV/B% with increasing boron content. In addition, the formation enthalpies of mixing for BxGa1-xAs alloys with boron content at 6.25% and 12.5% are calculated, and the large formation enthalpies may explain the difficulty in alloying boron to GaAs.     

Compact efficient optical parametric generator internal to a Q-switched Nd:YVO4 laser with periodically poled MgO:LiNbO3

This paper demonstrates a compact efficient optical parametric generator internal to a Q-switched diode-end-pumped Nd:YVOquasi-phase-matching, intracavity optical parametric generator, periodically poled MgO-doped lithium niobate (PPMgLN)Project supported by the National Natural Science Foundation of China (Grant Nos 10474071 and 60671036).4265K, 4260F, 4270This paper demonstrates a compact efficient optical parametric generator internal to a Q-switched diode-end-pumped Nd:YVOquasi-phase-matching, intracavity optical parametric generator, periodically poled MgO-doped lithium niobate (PPMgLN)Project supported by the National Natural Science Foundation of China (Grant Nos 10474071 and 60671036).4265K, 4260F, 4270This paper demonstrates a compact efficient optical parametric generator internal to a Q-switched diode-end-pumped Nd:YVOquasi-phase-matching, intracavity optical parametric generator, periodically poled MgO-doped lithium niobate (PPMgLN)Project supported by the National Natural Science Foundation of China (Grant Nos 10474071 and 60671036).4265K, 4260F, 4270This paper demonstrates a compact efficient optical parametric generator internal to a Q-switched diode-end-pumped Nd:YVOquasi-phase-matching, intracavity optical parametric generator, periodically poled MgO-doped lithium niobate (PPMgLN)Project supported by the National Natural Science Foundation of China (Grant Nos 10474071 and 60671036).4265K, 4260F, 4270This paper demonstrates a compact efficient optical parametric generator internal to a Q-switched diode-end-pumped Nd:YVOquasi-phase-matching, intracavity optical parametric generator, periodically poled MgO-doped lithium niobate (PPMgLN)Project supported by the National Natural Science Foundation of China (Grant Nos 10474071 and 60671036).4265K, 4260F, 4270This paper demonstrates a compact efficient optical parametric generator internal to a Q-switched diode-end-pumped Nd:YVO$_{4}$ laser with periodically poled MgO:LiNbO₃(PPMgLN). With the Q-switch set at a repetition rate of 25kHz and the PPMgLN crystal operated at room temperature (25\du\,), the intracavity optical parametric generator threshold was reached as a diode pump power of 0.9\,W. A maximum signal output power of 0.34W with a pulse width of 25\,ns and a beam quality factor of 1.4 was obtained at an incident diode power of 3.4\,W, leading to a conversion efficiency of 10{\%} with a slope efficiency of 14.4{\%}. By varying the crystal temperature from 25 to 200\du, the output signal wavelengths were tuned in range of 1506--1565\,nm. Over a 30-minutes interval, the instability of the signal power was measured to be less than 1{\%}. In addition, the threshold pump intensity for the intracavity optical parametric generator is theoretically investigated, and the obtained result is in good agreement with the experimental results.     

Effect of magnetic field on the spin-Peierls transition in single-crystal CuGeO

This paper reports that high quality CuGeO3 single crystals were successfully grown by floating-zone technique and the magnetic property was studied. The temperature dependence of magnetic susceptibility below the spin-Peierls （SP） transition temperature （Tsp） under magnetic fields applying along both the a- and c-axis direction can be fitted well by a model of noninteracting dimmers. The spin gap derived from the fitting is consistent with other reports. There is a very weak anisotropy in the fitting parameters for different directions, which should be expected from a SP system. A small upturn in susceptibility at low temperature due to paramagnetic impurities and/or defects can be observed. A suppression of the upturn by magnetic field is first discovered in this system and the possible origins for this suppression are discussed.     

Formation and photoluminescence properties of boron nanocones

This paper reports that a simple chemical vapour deposition method has been adopted to fabricate large scale, high density boron nanocones with thermal evaporation of B/B2O3 powders precursors in an Ar/H2 gas mixture at the synthesis temperature of 1000-1200℃. The lengths of boron nanocones are several micrometres, and the diameters of nanocone tops are in a range of 50-100 nm. transmission electron microscopy and selected area electron diffraction indicate that the nanocones are single crystalline α-tetragonal boron. The vapour liquid solid mechanism is the main formation mechanism of boron nanocones. One broad photolumineseence emission peak at the central wavelength of about 650 nm is observed under the 532 nm light excitation. Boron nanocones with good photoluminescence properties are promising candidates for applications in optical emitting devices.     

Effects of exchange interaction and spin-fluctuation on the magnetic and magneto-optic properties of NdF3

The exchange interaction between the electrons in the different magnetic ions and the spin-fluctuation of the magnetic ions exist in the paramagnetic media NdF3. The exchange interaction between the electrons in the different magnetic ions may be equivalent to an effective field Hin that is in direct proportion to the magnetization M. The spin-fluctuation of the magnetic ions leads the coefficient of the effective field to vary with temperature. The effective field is given as Hin = -（0.75 ＋ 0.22T） × 10^-5M in NdF3. When the secondary crystal field effect is taken into account, the magnetic susceptibility and Verdet constant are calculated for NdF3 by means of the effective field Hin and the applied field He. The calculated results are in agreement with the measured ones.     

Enhanced optical nonlinear absorption of graded Au--TiO2 composite films

This paper reports that single-layer and graded Au-TiO2 granular composite films with Au atom content 15%- 66% were prepared by using reactive co-sputtering technique. The third-order optical nonlinearity of single-layer and graded composite films was investigated by using s- and p-polarized Z-scans in femtosecond time scale. The nonlinear absorption coefficient βeff of single-layer Au-TiO2 films is measured to be -2.3×10^3-0.76×10^3 cm/GW with Au atom content 15%-66%. The βeff value of the 10-layer Au-TiO2 graded film is enhanced to be -2.1×10^4cm/GW calculated from p-polarized Z-scans, which is about ten times the maximum βeff of single-layer films. Broadened response in the wavelength region 730-860 nm of the enhanced optical nonlinearity of graded Au-TiO2 composite films was also investigated.     

Single crystalline boron carbide nanobelts: synthesis and characterization

This paper reports that the large-scale single crystalline boron carbide nanobelts have been fabricated through a simple carbothermal reduction method with B/B2O3/C/Fe powder as precursors at 1100℃. Transmission electron microscopy and selected area electron diffraction characterizations show that the boron carbide nanobelt has a B4C rhomb-centred hexagonal structure with good crystallization. Electron energy loss spectroscopy analysis indicates that the nanobelt contains only B and C, and the atomic ratio of B to C is close to 4：1. High resolution transmission electron microscopy results show that the preferential growth direction of the nanobelt is [101]. A possible growth mechanism is also discussed.     

Infrared-to-visible and infrared-to-violet upconversion fluorescence of rare earth doped LaF3 nanocrystals

This paper reports that hexagonal-phase LaF3：Yb0.20^3＋,Er0.02^3＋ and LaF3：Yb0.20^3＋, Tm0.02^3＋ nanocrystals （NCs） were synthesized via a hydrothermal method. The transmission electron microscopy, selected area electron diffraction, powder x-ray diffraction, and thermogravimetric analysis are used to characterize the NCs. Under 980 nm excitation, the Yb^3＋/Er^3＋ and Yb^3＋/Tm^3＋ codoped NCs colloidal solutions present bright green and blue upconversion fluorescence, respectively. These NCs show efficient infrared-to-violet and infrared-to-visible upconversion. The upconversion fluo- rescence mechanisms of LaF2：Yb0.20^3＋, Er0.02^3＋ and LaF3：Yb0.20^3＋,Tm0.02^3＋ NCs are investigated with a 980-nm diode laser as excitation source.     

Influence of patterned TiO2/SiO2 dielectric multilayers for back and front mirror facetson GaN-based laser diodes

Ridge InGaN multi-quantum-well-structure （MQW） edge-emitting laser diodes （LDs） were grown on （0001） sapphire substrates by low-pressure metal-organic chemical vapour deposition （MOCVD）. The dielectric TiO2/SiO2 front and back facet coatings as cavity mirror facets of the LDs have been deposited with electron-beam evaporation method. The reflectivity of the designed front coating is about 50% and that of the back high reflective coating is as high as 99.9%. Under pulsed current injection at room temperature, the influences of the dielectric facets were discussed. The threshold current of the ridge GaN-based LDs was decreased after the deposition of the back high reflective dielectric mirrors and decreased again after the front facets were deposited. Above the threshold, the slope efficiency of the LDs with both reflective facets was larger than those with only back facets and without any reflective facets. It is important to design the reflectivity of the front facets for improving the performance of GaN-based LDs.     

The effects of interstitial oxygen on superconducting electronic phases in strontium and oxygen co-doped La1.937Sr0.063CuO4＋δ

Strontium and oxygen co-doped La1.937Sr0.063CuO4＋δ superconductor with Tc≈ 40K, which is obtained by oxidizing strontium-doped starting ceramic sample La1.937Sr0.063CuO4 in NaC10 solution, is annealed under different conditions to allow interstitial oxygen to redistribute. The evolution of the intrinsic superconducting property with the oxygen redistribution is studied in detail by magnetic measurements in various fields. It is found that there occurs the electronic phase separation from the single superconducting phase with Tc ≈ 40 K into two coexisting superconducting states with values of Tc： 15 and 40K or of 15 and 35 K in this system, depending on annealing condition. Our results indicate that the 15, 35 and 40 K superconducting phases associated with the excess oxygen redistribution are all thermodynamically meta-stable intrinsic states in this Sr/O co-doped cuprate.     

Magnetic properties of Mn-doped ZnO diluted magnetic semiconductors

A series of Mn-doped ZnO films have been prepared in different sputtering plasmas by using the inductively coupled plasma enhanced physical vapour deposition. The films show paramagnetic behaviour when they are deposited in an argon plasma. The Hall measurement indicates that ferromagnetism cannot be realized by increasing the electron concentration. However, the room-temperature ferromagnetism is obtained when the films are deposited in a mixed argon-nitrogen plasma. The first-principles calculations reveal that antiferromagnetic ordering is favoured in the case of the substitution of Mn^2＋ for Zn^2＋ without additional acceptor doping. The substitution of N for O （NO^-） is necessary to induce ferromagnetic couplings in the Zn-Mn-O system. The hybridization between N 2p and Mn 3d provides an empty orbit around the Fermi level. The hopping of Mn 3d electrons through the empty orbit can induce the ferromagnetic coupling. The ferromagnetism in the N-doped Zn-Mn-O system possibly originates from the charge transfer between Mn^2＋ and Mn^3＋ via NO^-, The key factor is the empty orbit provided by substituting N for O, rather than the conductivity type or the carrier concentration.     

Elastic scattering of two H（^2Sg） and N（^4Su） atoms at low temperatures and accurate spectroscopic parameters of NH （X^3∑^-） radical

This paper reports that the interaction potential for the X3Z- state of NH radical is constructed at the CCSD（T）/ cc-PV6Z level of theory. Using this potential, this paper calculates the spectroscopic parameters （De, Re, ωe, ωeχe, αe and Be） and their values are of 3.578eV, 0.10368nm, 3286.833cm^-1, 78.433cm^-1, 0.6469cm^-1 and 16.6735cm^-1 respectively, which are in excellent agreement with the experiments. Then the total of 14 vibrational states has been found when J=0 by solving the radial Schrodinger equation of nuclear motion. For each vibrational state, the vibrational manifolds are reported for the first time. And last, the total cross sections, s-wave, p-wave and d-wave cross sections are computed for the elastic collisions between two ground-state atoms （hydrogen and nitrogen） at low temperatures. It finds that the total elastic cross sections are dominated by s-wave scattering when the collision energy is below 10^-6a.u. The pronounced shape resonance is found at energy of 6.1 × 10^-6a.u. Calculations have shown that the shape resonance comes from the p-wave contributions.     

Study of valence intersubband absorption in tensile strained Si/SiGe quantum wells

The hole subband structures and effective masses of tensile strained Si/Sil-yGey quantum wells are calculated by using the 6 × 6 k·p method. The results show that when the tensile strain is induced in the quantum well, the light-hole state becomes the ground state, and the light hole effective masses in the growth direction are strongly reduced while the in-plane effective masses are considerable. Quantitative calculation of the valence intersubband transition between two light hole states in a 7nm tensile strained Si/Si0.55Ge0.45 quantum well grown on a relaxed Si0.5Ge0.5 （100） substrates shows a large absorption coefficient of 8400 cm^-1.     

Self-organization effect in poly（3-hexylthiophene）： methanofullerenes solar cells

This paper studies the self-organization of the polymer in solar cells based on poly（3-hexylthiophene）： [6, 6]-phenyl C61-butyric acid methyl ester by controlling the growth rate of active layer. These blend films are characterized by UV-vis absorption spectroscopy, charge-transport dark J - V curve, x-ray diffraction pattern curve, and atomic force microscopy. The results indicate that slowing down the drying process of the wet films leads to an enhanced selforganization, which causes an increased hole transport. Increased incident light absorption, higher carrier mobility, and balanced carrier transport in the active layer explain the enhancement in the device performance, the power conversion efficiency of 3.43% and fill factor up to 64.6% are achieved under Air Mass 1.5, 100 mW/cm^2.     

Superconductivity without dependence on valenceelectron density in Zn doped YBCO systems

This paper reports that the YBa2Cu3-xZnxO7-δ （x = 0-0.4） samples are researched by means of x-ray diffraction, calculations of binding energy, the positron experiments and variations of oxygen content. The results of simulated calculations, positron experiments and variations of oxygen content support the existence of cluster effect. Moreover, it is concluded that the cluster effect is an important factor on suppression of high-Tc cuprate superconductivity and the Tc does not depend on the density of valence electron directly.     

Effect of the stoichiometry on the electronic structure of the Ni（111）/α-Al2O3（0001） interface： a first-principles investigation

In this paper first-principles calculations of Ni（111）/α-Al2O3（0001） interfaces have been performed, and are compared with the preceding results of the Cu （111）/α-Al2O3（0001） interface [2004 Phil. Mag. Left. 84 425]. The AI- terminated and O-terminated interfaces have quite different adhesion mechanisms, which are similar to the Cu（111）/α Al2O3（0001） interface. For the O-terminated interface, the adhesion is caused by the strong O-2p/Ni-3d orbital hybridization and ionic interactions. On the other hand, the adhesion nature of the Al-terminated interface is the image-like electrostatic and Ni-Al hybridization interactions, the latter is substantial and cannot be neglected. Charge transfer occurs from Al2O3 to Ni, which is opposite to that in the O=terminated interface. The charge transfer direction for the Al-terminated and O-terminated Ni（111）/α-A1203（0001） interfaces is similar to that in the corresponding Cu（111）/α- Al2O3（0001） interface, but there exist the larger charge transfer quantity and consequent stronger adhesion nature, respectively.     

A first-principles study of the catalytic mechanism of the dehydriding reaction of LiNH2 through adding Ti catalysts

Experiments on a ball milled mixture with a 1:1 molar ratio of LiNH2 and LiH with a small amount(1 mol %) of Ti nano,TiCl3 and TiO nano 2 have revealed a superior catalytic effect on Li-N-H hydrogen storage materials.In the x-ray diffraction profiles,no trace of Ti nano,TiCl3 and TiO nano 2 was found in these doped composites,by which we deduced that Ti atoms enter LiNH2 by partial element substitution.A first-principles plane-wave pseudopotential method based on density functional theory has been used to investigate the catalytic effects of Ti catalysts on the dehydrogenating properties of LiNH2 system.The results show that Ti substitution can reduce the dehydrogenation reaction activation energy of LiNH2 and improve the dehydrogenating properties of LiNH2.Based on the analysis of the density of states and overlap populations for LiNH2 before and after Ti substitution,it was found that the stability of the system of LiNH2 is reduced,which originates from the increase of the valence electrons at the Fermi level(EF) and the decrease of the highest occupied molecular orbital(HOMO)-lowest unoccupied molecular orbital(LUMO) gap(△EH-L) near E F.The catalytic effect of Ti on the dehydrogenating kinetics of LiNH2 may be attributed to the reduction of average populations between N-H per unit bond length(nm-1),which leads to the reduction of the chemical bond strength of N-H.     

Multi-reference calculations of the photodissociation of HSCH3 molecule

This paper performs multi-reference second-order perturbation theory calculations on the ground state and a number of low-lying excited states of HSCH3 molecule, and calculates the vertical excitation energies and low-energy potential-energy curves, based on which the photodissociation channels of HSCH3 at 193,222,248 nm are clarified.