Theoretical calculation of of B-like ions： photoionization cross sections N^2＋, O^3＋ and F^4＋

There can be found some notable discrepancies with regard to the resonance structures when R-matrix calculations from the Opacity Project and other sources are compared with recent absolute experimental measurements of Bizau et al [Astron.Astrophts.439 387(2005)] for B-like ions N2+,O3+ and F4+.We performed close-coupling calculations based on the R-matrix formalism for the photoionizations of ions mentioned above both for the ground states and first excited states in the near threshold regions.The present results are compared with experimental ones given by Bizau et al and earlier theoretical ones.Excellent agreement is obtained between our theoretical results and the experimental photoionization cross sections.The present calculations show a significant improvement over the previous theoretical results.     

Local tetragonal distortions of the (CrF6)3− and (FeF6)3− octahedral clusters in Cr3+- and Fe3+-doped tetragonal Rb2KGaF6 crystals

The local tetragonal distortions (α???α₀) (where α is the angle defined as tgα?=?R_⊥/R_//, R_⊥ and R_// are the metal–ligand distances parallel with and normal to the C₄ axis, α₀?=?45° is the same angle in cubic symmetry) of (CrF₆)^3? and (FeF₆)^3? octahedral clusters in the tetragonal Rb₂KGaF₆ crystals are estimated by analyzing their electron paramagnetic resonance (EPR) zero-field splittings D. The results indicate that the two impurity octahedra and hence the host (GaF₆)^3? octahedra are tetragonally elongated. The distortion (α???α₀) in magnitude differs from impurity to impurity because of the different sizes and natures of these impurities. These results are analogous to those in ABX₃ and doped ABX₃ perovskite crystals where the cubic-to-tetragonal phase transition is due to the rotation of BX₆ octahedra associated with the release or elongation of B–X bond along the C₄ rotational axis.     

共沉淀法制备Y2SiO5∶Er3+ ,Yb3+ ,Tm3+及其上转换发光性能研究

采用化学共沉淀法制备了系列Y_1.98-2xYb_2x Er_0.02SiO₅(0.00≤x≤0.15)以及Y_1.736Yb_0.24Er_0.02Tm_0.004SiO₅上转换发光材料,比较了室温下Y_1.98-2xYb_2x Er_0.02 SiO₅ (x=0.00,0.08)样品在400—1600 nm范围内的吸收光谱,测量了所有样品在976 nm OPO激光器激发下的上转换发射光谱,以及Er³⁺离子⁴S_3/2(⁴F_9/2)→⁴I_15/2,Tm³⁺离子¹G₄→³H₆荧光衰减曲线和不同激发功率下的上转换蓝光发射强度,从而分析讨论了Er³⁺,Tm³⁺在Y₂SiO₅中的上转换发光机理.研究结果表明:在1250 ℃相对较低的温度下合成了X2型单斜晶系Y₂SiO₅ ∶Ln³⁺(Ln³⁺=Er³⁺,Yb³⁺,Tm³⁺),Yb³⁺的敏化显著增强了样品在976 nm附近的吸收能力,并大幅度加宽了该处的吸收带.分析上转换发射光谱发现:上转换绿光和红光强度都随着Yb³⁺浓度的增加先增强后减弱,但红光的猝灭浓度较高,归因于Er³⁺→Yb³⁺反向能量传递ETU4和Yb³⁺→Er³⁺正向能量传递ETU3过程的发生;上转换蓝光发射是三光子吸收过程,是通过Yb³⁺,Tm³⁺之间三次声子辅助的能量转移方式实现的. 关键词： 上转换 共沉淀 2SiO₅∶Er³⁺')" href="#">Y₂SiO₅∶Er³⁺ 3+')" href="#">Yb³⁺ 3+')" href="#">Tm³⁺     

ZnS:Cr2+中局域晶格结构和自旋单态对零场分裂参量的贡献

在统一配体场耦合图像的基础上,构造了d⁴电子组态过渡金属离子在强场图像下包括所有自旋状态的210×210维完全能量矩阵.通过对角化完全能量矩阵,研究了Cr²⁺掺杂ZnS的局域晶格结构和Jahn-Teller能.理论计算结果与实验值符合非常好.同时,还研究了Cr²⁺掺杂ZnS后体系自旋单态对零场分裂参量的贡献.结果表明:自旋单态对二阶零场分裂参量D的贡献可以忽略,但是对于四阶零场分裂参量a和F的贡献却 关键词： 2+')" href="#">ZnS:Cr²⁺ 统一配体场耦合 自旋单态 Jahn-Teller能     

Behavior of antimony above solid solubility in silicon produced by implantation and laser annealing

Abstract

Antimony implantation into <111> silicon was carried out at RT with a dose of 4.5 × 10¹⁵ cm^?2, energy 75 keV. For the annealing of the sample pulses of a Q-switched ruby laser were used with energy density of ～ 1.5 Joule/cm² and duration of 15–20 nsec. Hall effect measurement was applied to determine the electrical activity of the layers. Lattice location and the depth profile of Sb was studied by RBS and channeling technique. Measurements show that after laser annealing Sb occupies mostly substitutional sites in Si with 84% electrical activity. It has been shown that after laser annealing the concentration of Sb in lattice sites is almost an order of magnitude higher than the limit of solid solubility. Isochron and isothermal annealing of these samples up to 1150°C was carried out to study the kinetics of reverse annealing of antimony.     

Theory studies of the local lattice distortions and the EPR parameters for Cu2+, Mn2+ and Fe3+ centres in ZnWO4

The local lattice distortions and the electron paramagnetic resonance (EPR) parameters (g factors, hyperfine structure constants and zero-field splittings) for Cu²⁺, Mn²⁺ and Fe³⁺ in ZnWO₄ are theoretically studied based on the perturbation calculations for rhombically elongated octahedral 3d⁹ and 3d⁵ complexes. The impurity centres on Zn²⁺ sites undergo the local elongations of 0.01, 0.002 and 0.013 Å along the C₂ axis and the planar bond angle variations of 8.1°, 8.0° and 8.6° for Cu²⁺, Mn²⁺ and Fe³⁺, respectively, due to the Jahn–Teller effect and size and charge mismatch. In contrast to the host Zn²⁺ site with obvious axial elongation (～0.31 Å) and perpendicular (angular) rhombic distortion, all the impurity centres demonstrate more regular octahedral due to the above local lattice distortions. The copper centre exhibits significant Jahn–Teller reductions for the spin-orbit coupling and orbital angular momentum interactions, characterised by the Jahn–Teller reduction factor J (≈0.29 ? 1). The calculated EPR parameters agree well with the experimental results. The local structures of the impurity centres are analysed in view of the corresponding lattice distortions.     

Spectroscopic analysis of the interaction between chromium (III) and apoovotransferrin

Ovotransferrin (OTf) is a main member of the transferrin family that functions both as an iron transporter and an antibacterial agent. In this study, the thermodynamic property of the interaction between chromium (III) and ovotransferrin was investigated. The conditional binding constants for Cr³⁺ binding to the protein were determined by difference UV spectroscopy and were found to be log K_C=13.08±0.24 and log K_N=5.65±0.12. It was found that Cr³⁺ preferentially binds to the C-terminal site over the N-terminal site under these experimental conditions. The conformational changes in apoovotransferrin (apoOTf) during Cr³⁺ binding were studied by fluorescence spectroscopy using 2-p-toluidinylnaphthalene-6-sulfonate (TNS) as the fluorescence probe and by circular dichroism (CD) spectroscopy. The results show that a large conformational change in apoOTf can be attributed to binding of Cr³⁺ to the N-terminal site, instead of the C-terminal site. In addition, the binding of Cr³⁺ to apoOTf stabilizes the structure of OTf as determined by guanidine hydrochloride denaturation studies. These findings help advance our understanding of the biological effects of Cr³⁺.     

Y2O3:Yb3+,Tm3+纳米材料的可见及紫外上转换发光

通过燃烧法制备了Yb³⁺-Tm³⁺共掺的Y₂O₃纳米粉体,并对样品在980 nm激光照射下的上转换发光特性进行了研究.实验发现,样品在可见光区域能够产生强烈的蓝色发光(476 nm和487 nm)和较弱的红色发光(约650 nm),而且同时观察到了两个紫外发光峰¹I₆→³H₆ (~297 nm)和^{1关键词： 2O₃:Yb3+')" href="#">Y₂O₃:Yb3+ 3+}')" href="#">Tm³⁺ 上转换光谱 敏化 紫外发光     

PrS0→Cr energy transfer and ESR investigation in Pr and Cr activated SrAl12O19 quantum cutting phosphor

With the help of the Dexter's theory, the energy transfer mechanism from Pr³⁺¹S₀ to Cr³⁺ is investigated theoretically in SrAl₁₂O₁₉:Pr³⁺, Cr³⁺ quantum cutting phosphors. The electron spin resonance (ESR) spectra of Pr³⁺ and Cr³⁺-doped SrAl₁₂O₁₉ with magnetoplumbite structure have been studied. The Cr³⁺ ion is found to enter the Al4(4f) site, which is very close to the Sr(2d) site replaced by the Pr³⁺ ions in the host. The theoretical results indicate that the efficient Pr³⁺¹S₀→Cr³⁺ energy transfer can only take place in the intermediate mirror planes, in which for the nearest and next-nearest Pr³⁺-Cr³⁺ pairs, both dipole-dipole and dipole-quadrupole interactions can play their parts in the transfer. Finally, an overview is given about the research on the energy transfer from Pr³⁺¹S₀ to codopants in their co-doped materials.     

Eu2+, Cr3+共掺杂的MAl12O19 (M=Ca, Sr, Ba) 的发光性质及能量传递

三基色荧光粉中, 红色荧光粉性能较差, 为获得性能优良的红色荧光粉, 本文采用高温固相法合成了Eu²⁺, Cr³⁺单掺杂及共掺杂的碱土金属多铝酸盐MAl₁₂O₁₉ (M =Ca, Sr, Ba) 发光体. 实验表明, 在以上三种基质中均存在Eu²⁺→Cr³⁺的能量传递, 利用能量传递可以有效将Eu²⁺的蓝光或绿光转换为红光. 三种碱土金属多铝酸盐基质的晶体结构相似,但Eu²⁺, Cr³⁺发光受晶体场影响,导致在不同的基质中Eu²⁺, Cr³⁺间能量传递效率不同.通过光谱分析及能量传递效率计算发现, 相同掺杂浓度下,CaAl₁₂O₁₉中Eu²⁺→Cr³⁺的能量传递效率最高,SrAl₁₂O₁₉次之, BaAl₁₂O₁₉最低.红光转换率在CaAl₁₂O₁₉中最高.     

The lowest electronic states of Ne2 +, Ar2 + and Kr2 +: comparison of theory and experiment

Non-relativistic configuration interaction (CI) ab initio calculations using large basis sets have been carried out to determine the potential curves of the first electronic states of Ne₂ ⁺, Ar₂ ⁺ and Kr₂ ⁺. The spin—orbit interaction was treated assuming that the spin—orbit coupling constant is independent of the internuclear separation (R). For Ar₂ ⁺, calculated dissociation energies and equilibrium separations are in good agreement with experimental results. The calculations for Ne₂ ⁺ suggest that the lowest vibrational level of the I(1/2u) ground state observed by threshold photoelectron spectroscopy by Hall et al. [1995, J. Phys. B: At. molec. opt. Phys., 28, 2435] and assigned to either ν = 0 or ν = 2 actually corresponds to ν = 4. The calculations also predict the I(1/2g) state of Ne₂ ⁺ and Ar₂ ⁺ to possess a double-well potential and that of Kr₂ ⁺ to be repulsive at short range and to only possess a single shallow well at large internuclear separation. The ab initio calculations provide an explanation for the observation made by Yoshii et al. [2002, J. chem. Phys., 117, 1517] that Kr₂ ⁺ and Xe₂ ⁺ dissociate after photoemission from the II(1/2u) state to the I(1/2g) state whereas Ar₂ ⁺ does not.     

Research on the defect structure and g factors for the tetragonal (CrO4)3− impurity center in ZrSiO4: Cr5+ crystal

ABSTRACT

The EPR g factors g// and g⊥ for the tetragonal (CrO₄)^3? impurity center in ZrSiO4: Cr⁵⁺ crystal are studied from the high-order perturbation formulas based on the two-mechanism (the crystal field and charge-transfer mechanisms) model. The studies indicate that differing from the tetragonally-elongated host (SiO4)^4- tetrahedron, the dominant defect structure of the substitutional (CrO₄)^3? tetrahedron is tetragonally- compressed with the ground state |d_z² due to the Jahn-Teller distortion. Furthermore, the agreement of g factors between calculation and experiment requires a small admixture of the first excited state |d_x²_?y² to the ground state |d_z² due to the vibrational motion of ligands, which leads a compressed (CrO₄)^3? tetrahedron to become a twinkling elongated one, These results are discussed.     

Optical spectroscopy of Mn2+ ions in CaCl2 single crystals

Abstract

In the present investigation the excitation and fluorescence spectra and lifetimes of Mn²⁺ ions in calcium chloride, for various manganese concentrations and sample temperatures have been studied for the first time. The fluorescence spectrum consists of an asymmetric broad band, which upon lowering the sample temperature, shifts its maximum from 580 nm at 300 K to 596 nm at 11 K. This luminescence band was associated with the ⁴T_lg(⁴G)→⁶A_lg(⁶S) spin-forbidden transition in the manganese ions occupying Ca-sites in the lattice of CaCl₂. The excitation spectrum of the Mn²⁺ fluorescence revealed the features of manganese ions in octahedral coordination and consisted of nine excitation peaks which were associated with Mn²⁺-crystal-field-sensitive transitions. A crystal field analysis of the wavelength positions of these transitions by means of the model developed by Curie et al. allowed us to determine the magnitude of the cubic field splitting 10Dq, the reduced Racah parameter B', the Koide-Pryce covalency parameter ε and the spin transfer coefficients f _[sgrave] and f _σ. From the measurement of the temperature dependence of the Mn²⁺ fluorescence lifetime, we have also obtained information about the different mechanisms which are involved in the relaxation of excited Mn²⁺ ions in this host crystal in the temperature range (11–300 K).     

Theoretical calculations of the optical band positions and spin-Hamiltonian parameters for Cr ions in Y2Ti2O7 crystal

The optical band positions and spin-Hamiltonian parameters (g factors g_g_? and zero-field splitting D) for the trigonal Cr³⁺ centers in Y₂Ti₂O₇ crystal are calculated from the complete diagonalization (of energy matrix) method based on the two-spin-orbit-parameter model. In the calculations, the contributions to spectral data from both the spin-orbit parameter of central dⁿ ion and that of ligand ion are considered and the crystal field parameters used are estimated from the superposition model. The calculated results are in reasonable agreement with the experimental values. The defect structures of Cr³⁺ center is suggested.     

Stopping powers of Al,Ti, Cu,Zr, Rh,Ag, Ta and Au for 26 MeV alpha particles and Z3 1 correction

Abstract

Stopping powers of Al, Ti, Cu, Zr, Rh, Ag, Ta and Au for 26 MeV alpha particles have been measured using a surface barrier silicon detector with an accuracy of 0.35%. The stopping powers for alpha particles divided by 4 have been compared with the stopping powers for 6.500 MeV protons of the same velocity. Experimental magnitudes of the Z ³ ₁ correction which is contained in the Bethe-Bloch stopping formula were extracted using the alpha-proton difference. Using the experimental Z ³ ₁ corrections thus obtained and the experimental Z ³ ₁ corrections of the previous paper, parameters of γ and b which appear in the theory of Ashley, Ritchie and Brandt for the Z ³ ₁ correction have been determined with exactly the same method as the previous paper as γ = 1.336 and b = 1.32. The magnitude of the Z ³ ₁ correction calculated by the theory of Ashley, Ritchie and Brandt using these parameters have been compared with those obtained by other authors.     

Photoluminescence of Eu-doped CaMgSi2xO6+2x (1.00?x?1.20) phosphors in UV-VUV region

Alkaline-earth silicate phosphors CaMgSi_2xO_6+2x:Eu²⁺ (1.00?x?1.20) were prepared by traditional solid-state reaction. The phosphors showed an intense blue emission centered around 453 nm, with both 254 and 147 nm excitations. The host absorption below 200 nm in the excitation spectra consisted of two bands around 160 and 190 nm. The band around 160 nm was ascertained to be associated with the SiO₄-tetrahedra and MgO₆-polyhedra, and that around 190 nm was due to the CaO₈-polyhedra or some impurities. The incorporation of excess Si of less than 15% would not lead to formation of impurities and the results indicated that an appropriate Si excess could improve the Photoluminescence (PL) intensity in both ultraviolet (UV) and vacuum ultraviolet (VUV) regions     

The problems with M

M² is now widely used to characterize the quality of laser radiation. In the paraxial approach the inequality M²1 holds, if M² is defined by the second moments. Nevertheless, in some publications M²<1 is presented, either theoretically or experimentally (Wang et al., Optik 1995;100(1):8; Lu et al., Optik 1995;100(2):91; Wang et al., Optics and Laser Technology 1999;31:151). In particular, it is stated that for a superposition of axially shifted Gaussian spherical beams, M² can become smaller than one (Wang et al., Optics and Laser Technology 1999;31:151). These problems with M² are briefly summarized.     

Spectral characterization and energy levels of Cr:Sc2(MoO4)3 crystal

This paper reports the spectral properties and energy levels of Cr³⁺:Sc₂(MoO₄)₃ crystal. The crystal field strength Dq, Racah parameter B and C were calculated to be 1408 cm⁻¹, 608 cm⁻¹ and 3054 cm⁻¹, respectively. The absorption cross sections σ_α of ⁴A₂→⁴T₁ and ⁴A₂→⁴T₂ transitions were 3.74×10⁻¹⁹ cm² at 499 nm and 3.21×10⁻¹⁹ cm² at 710 nm, respectively. The emission cross section σ_e was 375×10⁻²⁰ cm² at 880 nm. Cr³⁺:Sc₂(MoO₄)₃ crystal has a broad emission band with a broad FWHM of 176 nm (2179 cm⁻¹). Therefore, Cr³⁺:Sc₂(MoO₄)₃ crystal may be regarded as a potential tunable laser gain medium.     

High-pressure optical studies of Y2O3:Eu3+ nanoparticles

Abstract

The fluorescence spectra of Y₂O₃:Eu³⁺ nanoparticles have been measured under the pressure of up to 78 kbar at room temperature. In this pressure range, a red-shift of 0.02(1) nm/kbar^?1 is noticed for the 0–2 line (⁵D₀→⁷F₂ transition). This shift is explained by the change of negative charge of the surrounding ligands. Compatibility between measured and calculated values for the 0–2 line position was obtained. The luminescence decay curves of the ⁵D₀→⁷F₂ transition were studied up to 78 kbar and were found to behave exponentially for all pressures studied. The fluorescence lifetime τ for the 0–2 line (⁵D₀→⁷F₂ transition) slowly decreased with pressure. The pressure effect on τ for the 0–2 line (⁵D₀→⁷F₂ transition) was explained by a model which considers the pressure effect on the line position, inter-ionic distance, ion volume and polarizability, molecular volume and polarizability, molecular refractive index and the refractive index medium n _med of the surrounding hydrostatic medium. The fluorescence lifetime calculated by the present model is in close correspondence with the experimental values.