Judd--Ofelt analysis of spectra and experimental evaluation of laser performance of Tm3+ doped Lu2SiO5 crystal

This paper reports that the Tm^3＋：Lu2SiO5 （Tm：LSO） crystal is grown by Czochralski technique. The roomtemperature absorption spectra of Tm：LSO crystal are measured on a b-cut sample with 4 at.% thulium. According to the obtained Judd-Ofelt intensity parameters Ω2=9.3155×10^-20 cm^2, Ω4=8.4103×10^-20 cm^2, Ω6=1.5908×10^-20 cm^2, the fluorescence lifetime is calculated to be 2.03 ms for ^3F4 → ^3H6 transition, and the integrated emission cross section is 5.81×10^-18 cm^2. Room-temperature laser action near 2μm under diode pumping is experimentally evaluated in Tm：LSO. An optical-optical conversion efficiency of 9.1% and a slope efficiency of 16.2% are obtained with continuouswave maximum output power of 0.67 W. The emission wavelengths of Tm：LSO laser are centred around 2.06μm with spectral bandwidth of -13.6 nm.     

First-principles calculations for elastic properties of rutile TiO2 under pressure

This paper studies the equilibrium structure parameters and the dependences of the elastic properties on pressure for rutile TiO2 by using the Cambridge Serial Total Energy Package （CASTEP） program in the frame of density functional theory. The obtained equilibrium structure parameters, bulk modulus B0 and its pressure derivative B′0 are in good agreement with experiments and the theoretical results. The six independent elastic constants of rutile TiO2 under pressure are theoretically investigated for the first time. It is found that, as pressure increases, the elastic constants C11, C33, C66, C12 and C13 increase, The variation of elastic constant C44 is not obvious and the anisotropy will weaken.     

Light scattering of nanocrystalline TiO2 film used in dye-sensitized solar cells

This paper studies the light scattering and adsorption of nanocrystalline TiO2 porous films used in dye-sensitized solar cells composed of anatase and/or rutile particles by using an optical four-flux radiative transfer model. These light properties are difficult to measure directly on the functioning solar cells and they can not be calculated easily from the first-principle computational or quantitative theoretical evaluations. These simulation results indicate that the light scattering of 1 25 nm TiO2 particles is negligible, but it is effective in the range of 80 and 180 nm. A suitable mixture of small particles （10 nm radius）, which are resulted in a large effective surface, and of larger particles （150 nm radius）, which are effective light scatterers, have the potential to enhance solar absorption significantly. The futile crystals have a larger refractive index and thus the light harvest of the mixtures of such larger rutile and relatively small anatase particles is improved in comparison with that of pure anatase films. The light absorption of the 10μm double-layered films is also examined. A maximal light absorption of double-layered film is gotten when the thickness of the first layer of 10 urn-sized anatase particles is comparable to that of the second larger rutile layer.     

Electron spin resonance study of the Ba-doping manganite Nd0.5Sr0.5MnO3

We have performed magnetization measurements and electron spin resonance （ESR） on polycrystalline manganites of Nd0.5Sr0.5-xBaxMnO3 （x = 0.1）. Phase separation and phase transitions are observed from the susceptibility and the ESR spectra data. Between 260 K （～ Tc） and 185 K （～ TN）, the system coexists of the paramagnetic phase and the ferromagnetic （FM） phase. Between 185 K and 140 K, the system coexists of the FM phase and the antiferromagnetic （AFM） phase. These results indicate that the system has a very complex magnetic state due to the origin of the instability stemming from manganite Nd0.5Sr0.4Ba0.1MnO3 by partially substituting the larger Ba^2＋ ions for the smaller Sr^2＋ ions.     

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.     

Growth of Mn5Ge3 ultrathin film on Ge（111）

The growth of Mn5Ge3 ultrathin films with different thicknesses, prepared by solid phase epitaxy, is studied. The results of scanning tunnelling microscopy and low energy electron diffraction studies show that the film can be formed and it is terminated with a （√3 × √3） R30° surface reconstruction when the thickness of Mn exceeds 3 monolayers. The magnetic properties show that the Curie temperature is about 300 K and the T^2-dependent behaviour is observed to remain up to 220 K.     

Low-temperature heat capacities and standard molar enthalpy of formation of N-methylnorephedrine C11H17NO（s）

This paper reports that low-temperature heat capacities of N-methylnorephedrine C11H17NO（s） have been measured by a precision automated adiabatic calorimeter over the temperature range from T=78K to T=400K. A solid to liquid phase transition of the compound was found in the heat capacity curve in the temperature range of T=342-364 K. The peak temperature, molar enthalpy and entropy of fusion of the substance were determined. The experimental values of the molar heat capacities in the temperature regions of T=78-342 K and T=364-400 K were fitted to two poly- nomial equations of heat capacities with the reduced temperatures by least squares method. The smoothed molar heat capacities and thermodynamic functions of N-methylnorephedrine C11H17NO（s） relative to the standard refer- ence temperature 298.15 K were calculated based on the fitted polynomials and tabulated with an interval of 5 K. The constant-volume energy of combustion of the compound at T=298.15 K was measured by means of an isoperibol precision oxygen-bomb combustion calorimeter. The standard molar enthalpy of combustion of the sample was calculated. The standard molar enthalpy of formation of the compound was determined from the combustion enthalpy and other auxiliary thermodynamic data through a Hess thermochemical cycle.     

The high deposition of microcrystalline silicon thin film by very high frequency plasma enhanced chemical vapour deposition and the fabrication of solar cells

This paper reports that the intrinsic microcrystalline silicon ($\mu $c-Si:H) films are prepared with plasma enhanced chemical vapour deposition from silane/hydrogen mixtures at 200\du\ with the aim to increase the deposition rate. An increase of the deposition rate to 0.88\,nm/s is obtained by using a plasma excitation frequency of 75\,MHz. This increase is obtained by the combination of a higher deposition pressure, an increased silane concentration, and higher discharge powers. In addition, the transient behaviour, which can decrease the film crystallinity, could be prevented by filling the background gas with Hchemical vapour deposition, plasma deposition, solar cells, crystallinityProgram supported by the State Key Development Program for Basic Research of China (Grant No 2006CB202601), and Basic Research Project of Henan Province in China (Grant No 072300410140).7280N, 7830G, 8115HThis paper reports that the intrinsic microcrystalline silicon ($\mu $c-Si:H) films are prepared with plasma enhanced chemical vapour deposition from silane/hydrogen mixtures at 200\du\ with the aim to increase the deposition rate. An increase of the deposition rate to 0.88\,nm/s is obtained by using a plasma excitation frequency of 75\,MHz. This increase is obtained by the combination of a higher deposition pressure, an increased silane concentration, and higher discharge powers. In addition, the transient behaviour, which can decrease the film crystallinity, could be prevented by filling the background gas with Hchemical vapour deposition, plasma deposition, solar cells, crystallinityProgram supported by the State Key Development Program for Basic Research of China (Grant No 2006CB202601), and Basic Research Project of Henan Province in China (Grant No 072300410140).7280N, 7830G, 8115HThis paper reports that the intrinsic microcrystalline silicon ($\mu $c-Si:H) films are prepared with plasma enhanced chemical vapour deposition from silane/hydrogen mixtures at 200\du\ with the aim to increase the deposition rate. An increase of the deposition rate to 0.88\,nm/s is obtained by using a plasma excitation frequency of 75\,MHz. This increase is obtained by the combination of a higher deposition pressure, an increased silane concentration, and higher discharge powers. In addition, the transient behaviour, which can decrease the film crystallinity, could be prevented by filling the background gas with Hchemical vapour deposition, plasma deposition, solar cells, crystallinityProgram supported by the State Key Development Program for Basic Research of China (Grant No 2006CB202601), and Basic Research Project of Henan Province in China (Grant No 072300410140).7280N, 7830G, 8115HThis paper reports that the intrinsic microcrystalline silicon ($\mu $c-Si:H) films are prepared with plasma enhanced chemical vapour deposition from silane/hydrogen mixtures at 200\du\ with the aim to increase the deposition rate. An increase of the deposition rate to 0.88\,nm/s is obtained by using a plasma excitation frequency of 75\,MHz. This increase is obtained by the combination of a higher deposition pressure, an increased silane concentration, and higher discharge powers. In addition, the transient behaviour, which can decrease the film crystallinity, could be prevented by filling the background gas with Hchemical vapour deposition, plasma deposition, solar cells, crystallinityProgram supported by the State Key Development Program for Basic Research of China (Grant No 2006CB202601), and Basic Research Project of Henan Province in China (Grant No 072300410140).7280N, 7830G, 8115HThis paper reports that the intrinsic microcrystalline silicon ($\mu $c-Si:H) films are prepared with plasma enhanced chemical vapour deposition from silane/hydrogen mixtures at 200\du\ with the aim to increase the deposition rate. An increase of the deposition rate to 0.88\,nm/s is obtained by using a plasma excitation frequency of 75\,MHz. This increase is obtained by the combination of a higher deposition pressure, an increased silane concentration, and higher discharge powers. In addition, the transient behaviour, which can decrease the film crystallinity, could be prevented by filling the background gas with H$_{2}$ prior to plasma ignition, and selecting proper discharging time after silane flow injection. Material prepared under these conditions at a deposition rate of 0.78\,nm/s maintains higher crystallinity and fine electronic properties. By H-plasma treatment before i-layer deposition, single junction $\mu $c-Si:H solar cells with 5.5{\%} efficiency are fabricated.     

Magnetic properties and magnetocaloric effect in NdxLa1-xFe11.5Al1.5 compounds

Effects of Nd-doping on the magnetic properties and magnetocaloric effects （MCEs） of NdxLa1-xFe11.5Al1.5 have been investigated. Substitution of Nd leads to a weakening of the antiferromagnetic （AFM） coupling and an enhancement of the ferromagnetic （FM） coupling. This in turn results in a complex magnetic behaviour for Nd0.2La0.8Fe11.5Al1.5 characterized by the occurrence of two phase transitions at ～188 K （PM AFM） and ～159 K （AFM-FM）. As a result, a table-like MCE （9 J/kg.K） is found in a wide temperature range （160-185 K） for a field change of 0-5T around the transition temperature, as evidenced by both the magnetic and calorimetric measurements. Based on the analysis of low-temperature heat capacity, it is found that the AFM-FM phase transition modifies the electron density significantly, and the major contribution to the entropy change comes from the electronic entropy change.     

Preparation and luminescence characteristics of Eu^2＋ activated silicate phosphor

This paper synthesizes the Sr2SiO4：Eu^2＋ phosphor by high temperature solid-state reaction. The emission spectrum of Sr2SiO4 ： Eu^2＋ shows two bands centred at 480 and 547 nm, which agree well with the calculation values of emission spectrum, and the location of yellow emission of Sr2SiO4 ： Eu^2＋ is influenced by the Eu^2＋ concentration. The excitation spectrum for 547 nm emission has two bands at 363 and 402 nm. The emission spectrum of white light emitting diodes （w-LEDs） based on Sr2SiO4 ： Eu^2＋ phosphor ＋ InGaN LED was investigated.     

Calculations of state-selective differential cross sections for charge transfer in collisions between O3+ and H2

The non-dissociative charge-transfer processes in collisions between O^3＋ and H2 are investigated by using the quantum-mechanical molecular-orbital coupled-channel （QMOCC） method. The adiabatic potentials and radial coupling matrix elements utilized in the QMOCC calculations are obtained with the spin-coupled valence-bond approach. Electronic and vibrational state-selective differential cross sections are presented for projectile energies of 0.1, 1.0 and 10.0eV/u in the H2 orientation angles of 45° and 89°. The electronic and the vibrational state-selective differential cross sections show similar behaviours： they decrease as the scattering angle increases, and beyond a specific angle the oscillating structures appear. Moreover, it is also found that the vibrational state-selective differential cross sections are strongly orientation-dependent, which provides a possibility to determine the orientations of molecule H2 by identifying the vibrational state-selective differential scattering processes.     

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.     

Microwave properties and surface topography of softmagnetic films with high resistivity

A single layer of CoFeB and a multilayer of CoFeB--MgO films are prepared by means of DC/RF magnetron sputter deposition. The excellent microwave properties and high electrical resistivity are simultaneously achieved in the discontinuous multilayer structure of [Co₄₄Fe₄₄B₁₂(0.7nm)/MgO(0.4nm)]_{40} film. This film has a high permeability ({μ \prime }) (larger than 100 below 2.1GHz), a high magnetic loss (μ') (larger than 100 in a range from 1.5 to 3.3GHz), a resistivity of 3.3× 10^*     

Spin polarization effect for Cr2 molecule

Density functional theory （DFT） （B3P86） of Gaussian 03 has been used to optimize the structure of the Cr2 molecule, a transition metal element molecule. The result shows that the ground state for the Cr2 molecule is a 13- multiple state, indicating that there exists a spin polarization effect in the Cr2 molecule. Meanwhile, we have not found any spin pollution because the wave function of the ground state does not mingle with wave functions of higher-energy states. So the ground state for Cr2 molecule being a 13-multiple state is indicative of spin polarization effect of the Cr2 molecule among transition metal elements, that is, there are 12 parallel spin electrons in the Cr2 molecule. The number of non-conjugated electrons is greatest. These electrons occupy different spatial orbitals so that the energy of the Cr2 molecule is minimized. It can be concluded that the effect of parallel spin in the Cr2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell Sorbie potential functions with the parameters for the ground state and other states of the Cr2 molecule are derived. The dissociation energy De for the ground state of the Cr2 molecule is 0.1034eV, equilibrium bond length Re is 0.3396 nm, and vibration frequency we is 73.81cm^-1. Its force constants f2, f3 and f4 are 0.0835, -0.2831 and 0.3535 aJ. nm^-4 respectively. The other spectroscopic data for the ground state of the Cr2 molecule ωeχe, Be and αe are 1.2105, 0.0562 and 7.2938 x 10^-4cm^-1 respectively.     

Low-field electron emission from pinaster-like MoO2 nanoarrays as two-stage emitters

Low-field electron emission is obtained from the pinaster-like MoO2 nanoarrays. The turn-on field of the pinasterlike MoO2 nanoarrays is found to be as low as 2.39 V/μm with the current density of 10μA/cm2. The enhancement factor is extracted to be 3590 from the Fowler-Nordheim plot. These excellent emission properties are attributed to the special structure of the pinaster-like MoO2 nanoarrays and confirmed by the calculation in the frame of the two -stage model. Our results show that the pinaster-like MoO2 nanoarrays are promising candidate in realizing field emission displays.     

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.     

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.     

Theoretical investigation on near-infrared and visible absorption spectra of nanometallic aluminium with oxide coating in nanoenergetic materials: size and shape effects

The effects of metal core dimension, oxide shell thickness and ellipsoid aspect ratio of Al-Al2O3 core-shell nanoparticles on the near-infrared and visible absorption spectra of nanocomposite Al-Al2O3/nitrocellulose（NC） film are investigated by numerical calculations. Both the size-dependent interband transitions and frequency-dependent free electron damping of the nanometallic aluminium are taken into account in the calculations. Oxidation effect of nanoaluminium is also analysed. It is shown that oxidation may enhance but may also reduce the optical absorption, depending on the excited light energy and initial dimension of nanoparticle. Metal core size and excited light energy dominate the absorption characteristic. The absorption ability of ellipsoidal nanoparticles is larger than that of spheroidal nanoparticles and increases by the square index as the aspect ratio increases. These calculations will provide some significant theoretical guidance for the preparation and laser ignition of nanoenergetic materials.     

Elastic collisions of sulfur and hydrogen in their ground states at low temperatures and spectroscopic parameters of SH（X^2∏） radical

This paper constructs the interaction potential of the SH（X^2∏） radical by using the coupled-cluster singlesdoubles-approximate-triples theory combining the correlation-consistent quintuple basis set augmented with the diffuse functions, aug-cc-pV5Z, in the valence range. Employing the potential, it accurately determines the spectroscopic parameters. The present De, Re, ωe, ωeχe, ae and Be values are of 3.7767eV, 0.13424nm, 2699.846 cm^-1, 47.7055 cm^-1, 0.2639cm^-1 and 9.4414 cm^-1, respectively, which are in excellent agreement with those obtained from the measure- ments. A total of 19 vibrational states has been found when J = 0 by solving the radial SchrSdinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which are in good accord with the experimental results. The total and various partial-wave cross sections are computed for the elastic collisions of sulfur and hydrogen in their ground states at low temperatures when two atoms approach each other along the SH（X^2∏） potential energy curve. Over the impact energy range from 1.0×10^-11 to 1.0×10^-4 a.u., eight shape resonances have been found in the total elastic cross sections. For each shape resonance, the resonant energy is accurately calculated. Careful investigations have pointed out that these resonances result from the 1 = 0, 1, 2, 3, 4, 6, 7, 8 partial-wave contributions.     

Multiferroic behaviour of epitaxial NiFe2O4--BaTiO3 heterostructures

Multiferroic NiFe2O4 （NFO）-BaTiO3 （BTO） bilayered thin films are epitaxially grown on （001） Nb-doped SrTiO3 （STO） substrates by pulsed-laser deposition （PLD）. Different growth sequences of NFO and BTO on the substrate yield two kinds of epitaxial heterostructures with （001）-orientation, i.e. （001）-NFO/（001）-BTO/substrate and （001）- BTO/（001）-NFO/substrate. Microstructure studies from x-ray diffraction （XRD） and electron microscopies show differences between these two heterostructures, which result in different multiferroic behaviours. The heterostructured composite films exhibit good coexistence of both ferroelectric and ferromagnetic properties, in particular, obvious magnetoelectric （ME） effect on coupling response.