Structural analysis and crystal-field calculations of Nd^3＋ in Gdx Lu1-x TaO4（x = 0.85） polycrytalline

The crystal structural parameters of Nd 3+-doped rare earth orthotantalate Gd x Lu 1 x TaO 4(x = 0.85) are determined by applying the Rietveld refinement to its X-ray diffraction,and its emission and excitation spectra at 77 K are analysed.The relativistic model of ab initio self-consistent DV-Xα method,which is applied to the cluster NdO 8 in Gd x Lu 1 x TaO 4,and the effective Hamiltonian model are used to investigate its spin-orbit and crystal-field parameters.The free-ions and crystal-field parameters are fitted to the experimental energy levels at 77 K with a root-mean-square deviation of 14.92 cm 1.According to the crystal-field calculations,96 levels of Nd 3+ are assigned.Finally,the fitting results of free-ions and crystal-field parameters are compared with those already reported for Nd 3+:YAlO 3.The results indicate that the free-ion parameters are similar to those of the Nd3+ in Gdx Lu1-x TaO4 and YAlO 3 hosts,and the crystal-field interaction of Nd3+ in Gdx Lu1-x TaO4 is stronger than that in YAlO 3.     

The doping effects of BiFe_1-xCo_xO₃（x=0.0-0.8） in layered perovskite Bi₄Ti₃O₁₂ ceramics

Bi5Fe1-xCoxTi3O15(x = 0.0, 0.2, 0.4, 0.5, 0.6, and 0.8) multiferroic ceramics are synthesized in two steps using the solid state reaction technique. X-ray diffraction patterns show that the samples have four-layer Aurivillius phases. At room temperature (RT), the samples each present a remarkable coexistence of ferromagnetism (FM) and ferroelectricity (FE). The remnant polarization (2P r ) reaches its greatest value of 14 μC/cm 2 at x = 0.6. Remnant magnetization (2M r ) first increases and then decreases, and the greatest 2M r is 7.8 menu/g when x = 0.5. The magnetic properties for x = 0.4 are similar to those for x = 0.6, indicating that the magnetic properties originate mainly from the coupling between Fe 3+ and Co 3+ ions, rather than from their own magnetic moments.     

The analytical potential energy function of flue gas SO₂（X¹A₁）

The equilibrium structure of flue gas SO 2 is optimized using the density functional theory (DFT)/ B3P86 method and CC-PV5Z basis. The result shows that it has a bent (C2V ,X1A1) ground state structure with an angle of 119.1184 . The vibronic frequencies and the force constants are also calculated. Based on the principles of atomic and molecular reaction statics (AMRS), the possible electronic states and reasonable dissociation limits for the ground state of SO2 molecule are determined. The potential functions of SO and O2 are fitted by the modified Murrell–Sorbie+c6 (M-S+c6) potential function and the fitted parameters, the force constants and the spectroscopic constants are obtained, which are all close to the experimental values. The analytic potential energy function of the SO2 (X1A1) molecule is derived using the many-body expansion theory. The contour lines are constructed, which show the static properties of SO2 (X1A1), such as the equilibrium structure, the lowest energies, the most possible reaction channel, etc.     

Predictions of pressure-induced structural transition,mechanical and thermodynamic properties of α-and β-Si₃N₄ ceramics:ab initio and quasi-harmonic Debye modeling

The plane-wave pseudo-potential method within the framework of ab initio technique is used to investigate the structural and elastic properties of α-and β-Si3N4.The ground-state parameters accord quite well with the experimental data.Our calculation reveals that α-Si3N4 can retain its stability to at least 40 GPa when compressed at 300 K.The α→β phase transformation would not occur in a pressure range of 0-40 GPa and a temperature range of 0-300 K.Actually,the α→β transition occurs at 1600 K and 7.98 GPa.For α-and β-Si3N4,the c axes are slightly more incompressible than the a axes.We conclude that β-Si3N4 is a hard material and ductile in nature.On the other hand,β-Si3N4 is also found to be an ionic material and can retain its mechanical stability in a pressure range of 0-10 GPa.Besides,the thermodynamic properties such as entropy,heat capacity,and Debye temperature of α-and β-Si3N4 are determined at various temperatures and pressures.Significant features in these properties are observed at high temperature.The calculated results are in good agreement with available experimental data and previous theoretical values.Many fundamental solid-state properties are reported at high pressure and high temperature.Therefore,our results may provide useful information for theoretical and experimental investigations of the Si3N4 polymorphs.     

A density functional theory study on the adsorption of CO and O₂ on Cu-terminated Cu₂O（111） surface

The adsorptions of CO and O2 molecules individually on the stoichiometric Cu-terminated Cu2O(111) surface are investigated by first-principles calculations on the basis of the density functional theory.The calculated results indicate that the CO molecule preferably coordinates to the Cu2 site through its C atom with an adsorption energy of -1.69 eV,whereas the O2 molecule is most stably adsorbed in a tilt type with one O atom coordinating to the Cu2 site and the other O atom coordinating to the Cu1 site,and has an adsorption energy of -1.97 eV.From the analysis of density of states,it is observed that Cu 3d transfers electrons to 2π orbital of the CO molecule and the highest occupied 5σ orbital of the CO molecule transfers electrons to the substrate.The sharp band of Cu 4s is delocalized when compared to that before the CO molecule adsorption,and overlaps substantially with bands of the adsorbed CO molecule.There is a broadening of the 2π orbital of the O2 molecule because of its overlapping with the Cu 3d orbital,indicating that strong 3d-2π interactions are involved in the chemisorption of the O2 molecule on the surface.     

Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd2Co7 - xFex

The effects of Fe substitution for Co on the structural stability and the site preference of intermetallics Nd 2 Co 7-x Fe x with a hexagonal Ce 2 Ni 7-type structure are studied by using a series of interatomic pair potentials.In Nd 2 Co 7-x Fe x,Fe atoms are substituted for Co atoms with a strong preference for the 6h sites and the order of site preference is 6h,4e,4f,2a,and 12k.Calculated lattice parameters are found to be consistent with the reported results in the literature.The variation behaviour of the Curie temperature of Nd 2 Co 7-x Fe x is explained qualitatively by the exchange interaction model.The properties related to lattice vibration,such as phonon density of states and Debye temperature,are first evaluated for the Nd 2 Co 7-x Fe x compounds.     

Preparation and the physical properties of antiperovskite-type compounds Cd_1-xIn_x NNi₃（0 ≤x≤ 0.2） and Cd_1-yCu_yNNi₃（0≤y≤0.2）

Two series of Cd1-xInx NNi3(0 ≤x≤ 0.2) and Cd1-yCuyNNi3(0≤y≤0.2) samples were prepared from CdO, In2O3 , CuO, and nickel powders under NH3 atmosphere at 773K. The structural and physical properties were investigated by means of X-ray powder diffraction temperature-dependent resistivity and magnetic measurements. X-ray powder diffraction results showed that the Cd 1 x In x NNi 3 and Cd 1 y Cuy NNi 3 compounds have a typical antiperovskite structure, and the CdNNi3, Cd0.9 In 0.1 NNi3 , and Cd0.9Cu0.1NNi3 compounds show metallic temperature-dependent resistivity and exhibit a Fermi liquid behavior at low temperature. In contrast to the paramagnetism previously reported, the CdNNi 3 sample exhibits very soft and weak ferromagnetism, and no superconductivity was found in the Cd 1 x In x NNi 3 and Cd 1 y Cu y NNi 3 samples down to 2 K. Each sample exhibited very soft and weak ferromagnetism, and the temperature dependence of the magnetization of the Cd 1-xInx NNi 3 and Cd1-y Cu y NNi 3 samples can be well fitted to the combination of a Bloch term and a Curie–Weiss term.     

The crystal structures and physical properties of the solid solution compound Ba₅Y_8-xMn₄O_21-1.5x（x = 0,1）

New oxometallides with the formula Ba5Y8 xMn4O21 1.5x(x = 0,1) are prepared through an atmospherecontrolled solid-state reaction.Two single-phase samples with Ba/Y/Mn atomic ratios 5/8/4(Y8) and 5/7/4(Y7) are obtained.The crystal structures and the physical properties of the compounds are investigated by X-ray powder diffraction,magnetization,conductivity,and dielectricity measurements.The Ba5Y8 xMn4O21 1.5x compound is demonstrated to be a Y-deficient solid solution.The solid solution compound Ba5Y8 xMn4O21 1.5x crystallizes into tetragonal symmetry with the space group I4/m.Detailed structure analysis by Rietveld refinement of the X-ray powder diffraction data reveals that the Y vacancies occur preferentially at the Y(2) site.Thermal magnetization measurements indicate the presence of antiferromagnetic interaction between Mn ions in the compounds,and temperature-dependent resistivity measurements show that insulator-semiconductor transitions occur around 175 K and 170 K for the Y8 and Y7 samples,respectively.Strong frequency dependences of the dielectric constant are observed above ～175 K for the two compounds.     

Step instability of the In_0.2Ga_0.8As （001） surface during annealing

Anisotropic evolution of the step edges on the compressive-strained In0.2Ga0.8 As/GaAs(001) surface has been investigated by scanning tunneling microscopy (STM). The experiments suggest that step edges are indeed sinuous and protrude somewhere a little way along the [110] direction, which is different from the classical waviness predicted by the theoretical model. We consider that the monatomic step edges undergo a morphological instability induced by the anisotropic diffusion of adatoms on the terrace during annealing, and we improve a kinetic model of step edge based on the classical Burton–Cabrera–Frank (BCF) model in order to determine the normal velocity of step enlargement. The results show that the normal velocity is proportional to the arc length of the peninsula, which is consistent with the first result of our kinetic model. Additionally, a significant phenomenon is an excess elongation along the [110] direction at the top of the peninsula with a higher aspect ratio, which is attributed to the restriction of diffusion lengths.     

Novel Dy^3＋-doped Gd（PO3）3 white-light phosphors under VUV excitation for Hg-free lamps application

Novel Dy3+-doped Gd(PO3)3 white light phosphors each with an orthorhombic system are successfully synthesized by solid-state reaction.The luminescence properties of white-light Gd1-x(PO3)3:xDy3+(0 x ≤ 0.25) under vacuum ultraviolet(VUV) excitation are investigated.The strong absorption at around 147 nm in excitation spectrum energy can be transferred to the energy levels of Dy3+ ion from the host absorption.Additionally,the white light phosphor is activated by a single Dy3+ ion.Therefore,the luminescence of Gd1-x(PO3)3:xDy(0 x ≤ 0.25) under VUV excitation is effective,and it has the promise of being applied to mercury-free lamps.     

Nd3+掺杂GdTaO4的吸收光谱分析和晶场计算

采用提拉法生长出了钕掺杂钽酸钆重闪烁单斜激光晶体(Nd³⁺:GdTaO₄). 分别测试了该晶体a向、b向和c向的吸收光谱(波段为260-2000 nm), 对其中Nd³⁺ 的实验能级进行了分析指认. 确定了Nd³⁺:GdTaO₄的102个实验Stark能级, 拟合了其自由离子参数和晶体场参数, 均方根误差(拟合精度) σ 为12.66 cm^-1. 并将拟合得到的Nd³⁺:GdTaO₄实验结果与文献中已报道的Nd³⁺:Gd_xLu_1-xTaO₄ (x=0.85)的自由离子参数和晶体场参数进行了比较. 结果表明, 参数化Stark能级的拟合结果与实验光谱符合得较好.     

Energy levels fitting and crystal-field calculations of Nd3+ doped in GYSGG crystal

The single crystal Nd³⁺-doped in GdY₂Sc₂Ga₃O₁₂ (Nd³⁺:GYSGG) was grown by Czochralski method successfully, and its absorption spectra was analyzed in a wider spectral wavelength range at 7.6 K and 300 K, respectively. The free-ions and crystal-field parameters were fitted to the experimental energy levels at 7.6 K and 300 K with the root mean square deviation of 11.25 and 12.48 cm^?1, respectively. According to the crystal-field calculations, 116 levels of Nd³⁺ at 7.6 K and 114 levels of Nd³⁺ at 300 K were assigned. The fitting results of free-ions and crystal-field parameters were compared with those already reported of Nd³⁺:GSGG and Nd³⁺:YSAG. The results indicated that the free-ions parameters are similar to those of the Nd³⁺ in GYSGG, GSGG and YSAG crystals, and the crystal-field interaction of GSGG and YSAG is stronger than that of GYSGG, which results in the dual-wavelength properties of Nd³⁺:GYSGG crystal.     

Li+共掺杂GdTaO4:Eu3+发光增强效应的研究

测量了不同浓度Li+共掺杂下GdTaO4:Eu3+荧光粉材料的X射线衍射谱(XRD)、发射光谱以及红外透射谱,并应用Judd-Ofelt理论,由发射光谱得到Eu3+的光谱跃迁强度参数Ω2.发现Li+共掺杂有助于提高GdTaO4:Eu3+的发光强度,当x=0.06和0.10时,612 nm处的发光强度分别被提升了1.7倍和1.5倍.发光增加的原因是因为Li+的助熔剂效应有效提高了GdTaO4材料的结品性能,并抑制了Cd2O3和Ta2O5杂相的产生,而非所推测的掺Li+引起了配位场对称性降低,从而导致宇称禁戒的放宽.此时Gd0.92-xLixTaO4:Eu3+0.08材料不仪结晶性能较好,而且Gd2O3和Ta2O5杂相也相对较少,故而发光增强最为明显.     

Spectroscope studies of YAlO_3: (Lu~(3 )Nd~(3 ))

An increase of the Nd~(3 ) doping concentration and an enhancement of the laser induced fluorescence in the single crystal of YAlO_3: (Lu~(3 ), Nd~(3 )) have been observed and are attributed to the size compensation effect. The low temperature (4.2K) fluorescence spectra indicate that the structure of the sharp lines arising from the radiative transitions of Nd~(3 ) ions is not changed by the existence of Lu~(3 ) ions, but the emission lines are inhomogeneously more broadened. Besides, it has been observed that the fluorescence due to the radiative transition from the Stark's sublevel R_2 of the metastable level ~4F_(3/2) to the sublevels Y_1 of the manifold ~4I_(11/2) decreases with decreasing temperature and the fluorescence arising from the transitions R_1→Y_1 is relatively increased. The experimental fact is qualitatively interpreted.     

YAlO3：（Nd^3＋,Lu^3＋）单晶的各向异性吸收光谱

在室温下测量了ＹＡｌＯ３：（Ｎｄ＾３＋，Ｌｕ＾３＋）单昌三个晶轴方向的吸收光谱。其吸收谱带强度明显呈各向异生。将Ｊｕｄｄ－Ｏｆｅｌｔ理论加以修正，并扩展应用于处理各晶轴方向的吸收光谱。     

Enhancement of passive Q-switching performance with mixed Nd:LuxGd1-xVO4 laser crystals

Passive Q-switching operation has been demonstrated with a class of mixed Nd:Lu(x)Gd(1-x)VO(4) laser crystals. With respect to that obtained with Nd:GdVO(4), the passive Q-switching performance, including threshold, pulse energy, and peak power, was found to be greatly enhanced with the mixed vanadate crystals. The shortest pulse width of 6.2 ns, largest pulse energy of 192.5 microJ, and highest peak power of 31.1 kW were obtained at the incident pump power of 13.75 W with the mixed crystal for x=0.5.     

YTaO4 : Eu,Gd的合成及其发光

采用高温固相反应合成了Y_1-x-yEu_xGd_yTaO₄荧光体,经过XRD证明产物为纯相的M'型YTaO₄结构。通过对样品的光谱测试表明,TaO^3-₄将吸收的能量传递给Eu³⁺,起着一定的敏化作用。掺入少量Gd³⁺对YTaO₄ : Eu的发光有一定的增强作用。用147 nm的真空紫外光激发样品时,样品具有较强的荧光发射,其主发射峰位于612 nm,具有较好的色纯度。     

Noncritically phase-matched frequency conversion in Gd(x)Y(1-x)Ca(4)O(BO(3))(3) crystal

A nonlinear optical crystal YCa(4)O(BO(3))(3) (YCOB) is phase matchable for third-harmonic generation (THG) of a Nd:YAG laser by type I mixing between 1.064 and 0.532mum . By partial substitution of Gd for Y in YCOB, a solid solution Gd(x)Y(1-x)Ca(4)O(BO(3))(3) gradually changes the phase-matching angles of THG to (theta, ?)=(90( degrees ), 90 ( degrees )) . We present the properties of noncritically phase-matched THG in Gd(x) Y(1-x)Ca(4)O(BO(3))(3) (x=0.28) .     

区域熔炼法制备高 Jc Nd123超导体

】Nd1+ x Ba2 - x Cu3Oy超导体以其良好的 Jc- B特性倍受人们注目。文中用区域熔炼技术在空气下制备出取向良好的 Nd1+ x Ba2 - x Cu3Oy 块材 ,采用纯氩下高温退火的办法抑制固溶体的形成 ,得到了零电阻温度 94K、临界电流密度达 540 0 A/cm2 的超导体。讨论了进一步提高 Jc的可能途径是减少液相的流失并使 Nd4 Ba2 Cu2 O10 相均匀分布。