晶体NiF2的吸收光谱和电子顺磁共振谱的一种完全对角化计算

采用半自洽场(semi-SCF)自由Ni²⁺的d轨道波函数、点电荷-偶极子模型和Ni²⁺-6X^-(X=F,Cl,Br,I)络合物的μ-κ-α模型,建立结构参数与光谱、电子顺磁共振(EPR)谱(零场分裂D,E和顺磁g因子)之间的定量关系.利用能量矩阵完全对角化方法(CDP)和高阶微扰方法,统一解释NiF₂晶体的局部结构、吸收光谱和电子顺磁共振谱(EPR).比较两种方法计算得到的零场分裂D,E和顺磁g因子.结果表明:①高阶微扰方法算出的D,E值误差大;②能量矩阵完全对角化方法(CDP)算出的D,E值、光谱、顺磁g因子的值都与实验符合很好.     

MgF2:Mn2+光谱、超精细常数和局部结构的关联

基于电子顺磁共振(EPR)超精细常数A_s确定键长的新方法和半自洽场d轨道理论，对MgF₂:Mn²⁺光谱和EPR超精细常数作出了统一解释.得到室温下MgF₂:Mn²⁺晶体中杂质中心Mn—F的键长为0.2124±0.0010nm. 关键词： 晶体场 电子顺磁共振 光学和磁学性质     

掺杂晶体材料Al2O3∶Ni2+中顺磁离子N2+局域结构及其电子顺磁共振参量的研究

按照叠加模型和微扰理论,建立了电子顺磁共振（EPR）参量（D, g_∥, g_⊥）与Al_2O3∶Ni²⁺晶体局域结构之间的定量关系. 利用EPR参量决定了Al₂O₃∶N i²⁺晶体的局域结构. 通过考虑适当的晶格畸变,成功地解释了Al₂O₃∶Ni²⁺晶体基态很大的零场分裂和各向异性的g因子. 获得了Ni²⁺ 离子上方最近邻的三个O^2-离子偏向111〕晶轴0.603°, 而Ni²⁺离子下方的三个O^2-离子偏向〔111〕晶轴0.598°.     

镱掺杂钼酸铅的光谱和EPR谱的理论研究

该文表达了一个研究Yb³⁺掺杂PbMoO₄晶体的光谱和电子顺磁共振谱(EPR)的理论方法. 采用晶体场理论,推导了有关光谱和电子顺磁共振谱的公式. 基于这些理论公式,构建了4f¹³电子组态在D_2d晶体对称下包括Zeeman磁相互作用的14阶能量矩阵. 通过对角化这一能量矩阵,研究了Yb³⁺掺杂PbMoO₄晶体的光谱和电子顺磁共振谱. 所得的理论结果与实验值很好符合. 而且,相关的晶体场参量也在研究中确定.     

晶体CsMgCl3:Ni2+的局部结构、光谱和EPR谱的理论研究

本文采用半自洽场(semi-SCF) 自由Ni2+的3d轨道波函数、点电荷-偶极子模型和Ni2+-6X-(X=F,Cl,Br,I)络合物的μ-κ-α模型,建立了结构参数与光谱、EPR谱之间的定量关系,利用完全对角化方法,由光谱和电子顺磁共振(EPR)谱,确定了CsMgCl3:Ni2+晶体的局部结构参数,统一解释了CsMgCl3:Ni2+晶体的吸收光谱和EPR 谱.此外,还讨论了高阶微扰方法、参量拟合方法等问题.理论计算结果与实验值符合得很好.     

RbMgF3 ：Ni2+ 体系晶格局域结构的EPR理论研究

在考虑掺杂晶体局域畸变的影响后, 建立了联系RbMgF₃: Ni²⁺体系的局域畸变结构与EPR谱间的关系, 并计算了RbMgF₃: Ni²⁺晶体在C_3v和D_3d对称下的零场分裂参量和g 因数. EPR谱的理论计算值与实验值符合甚好.      

CuGeO3晶体自旋-佩尔斯态的EPR

报道了CuGeO₃单晶在96GHz频率,1 4K温度下的电子顺磁共振(EPR)实验,测量了主轴g因子.导出了Cu²⁺离子在CuGeO₃自旋佩尔斯系统中的混合d轨道基态波函数.采用近似自洽场方法计算了CuGeO₃的主轴g因子.使实验结果得到了解释.     

用光谱和EPR谱确定CsMgBr3:Ni2+的局域结构

本文采用半自洽场(semi-SCF)自由Ni2 的3d轨道波函数、点电荷—偶极子模型和Ni2 -6X-(X=F,Cl,Br,I)络合物的μ-κ-α模型,建立了结构参数与光谱、EPR谱之间的定量关系,利用完全对角化方法,由光谱和电子顺磁共振(EPR)谱,确定了CsMgBr3:Ni2 晶体在77K温度时的局域结构参数,统一解释了CsMgBr3:Ni2 晶体的局域结构、光谱和EPR谱。所得理论结果与实验值符合得很好。此外,还讨论了晶体局域结构发生畸变的原因。     

Cu1-xHxZr2(PO4)3中Cu2+的EPR谱和局域结构研究

本文采用Cu²⁺斜方对称电子顺磁共振（EPR）参量的高阶微扰公式计算了晶体Cu_1-xH_xZr₂（PO₄）₃中Cu²⁺的EPR参量（g因子和超精细结构常数A因子）．计算结果表明，晶体Cu_1-xH_xZr₂（PO₄）₃中[CuO₆]^10-基团的Cu-O键长分别为R_||≈0.241 nm，R_⊥≈0.215 nm，平面键角τ≈80.1°；由于对称性降低，中心金属离子基态²A_1g（θ）和²A_1g（ε）有一定程度混合，混合系数α≈0.995．所得EPR谱图的理论计算值与实验数据符合得很好．     

GeFe2O4晶体的基态能级和零场分裂参量

GeFe₂O₄是一种单晶化合物，考虑到由3个〈111〉方向之一的一个 轴，从一个中心位置 到另一个中心位置之间，以Fe²⁺离子为中心离子和O^2-为配体构 成了三角（C 3v）对称体系.利用不可约张量理论，建立了3d⁴/3d⁶离子三角（C3 v）对称的晶体场和 自旋相互作用哈密顿矩阵，因此，由完全对角化的晶体场和自旋-轨道相互作用哈密顿矩阵 和电子顺磁共振理论公式求出单晶GeFe₂O₄中Fe²⁺离子 的电子顺磁共振零场分 裂参量D和F-a.并研究了自旋三重态对电子顺磁共振（EPR）零场分裂的贡献.结果显示自旋 三重态对基态零场分裂的贡献是较强的，理论计算结果与实验值相符. 关键词： 自旋三重态 晶体场 低自旋态 高自旋态 零场分裂     

The Pressure-Induced Shifts of Energy Spectra of ZnS:Ni2+

The calculations of the whole energy spectrum of Zns:Ni²⁺ at normal pressure and pressure-induced shifts of its levels have been carried out on the basis of the theory of pressure-induced shifts and the diagonalization of the complete d⁸ energy matrix in a regular tetrahedral field. The calculated results are in very good agreement with experimental data at normal and high pressures. The comparison between the results of ZnS:Ni²⁺ and Mg0:Ni²⁺ indicates that the comlency of ZnS:Ni²⁺ is obviously stronger than the one of MgO:Ni²⁺;the expansion of electron wavefunctions of ZnS:Ni²⁺ under pressure is obviously larger than that of MgO:²⁺; and the pressure-induced shifts of levels of znS:NiZf show strong nonlinearity.     

Identification of the double and single acceptor state of isolated NiGa in GaAs

The question of the exact energy positions of isolated Ni_Ga as well as their optical and electrical properties have not yet been fully clarified in GaAs. We present a systematic study by deep-level transient spectroscopy, deep-level optical spectroscopy and optical absorption performed on several Ni-doped GaAs materials: n- and p-type LEC (liquid-encapsulated Czochralski) grown and p-type layers grown by liquid-phase epitaxy (LPE). All the electrical and optical results are up to now relatively coherent with the following identifications: (i) the double-acceptor charge state (Ni⁺ /Ni²⁺) is at E_c - 0.4 eV, (ii) the single-acceptor charge state (Ni²⁺ / Ni³⁺) is at E_v + 0.2 eV. However, when Ni is introduced during LPE in p-type materials we do not detect the Ni²⁺ /Ni³⁺ level which suggest a very low solubility of Ni in the LPE growth conditions.     

Comparison between MeV Ni and He ion-implanted planar optical waveguides in quartz

Optically polished crystalline quartz samples were implanted at room temperature by 2.6 MeV Ni⁺ ions with a dose of 9×10¹⁴ ions/cm² and 2.0 MeV He⁺ ions with a dose of 1.5×10¹⁶ ions/cm², respectively. A comparison of the MeV Ni⁺ ion-implanted planar waveguide formation was made with the MeV He⁺ ion-implanted one. The prism-coupling method was carried out to measure the dark modes in the quartz waveguides by using model 2010 prism coupler. Five modes were observed in the Ni⁺ implanted waveguide while 15 modes were found in the He⁺ ion-implanted one. Reflectivity calculation method was applied to fitting the refractive index profile. TRIM’98 (transport of ions in matter) code was used to simulate the damage profile in quartz by MeV Ni⁺ and He⁺ ions implantation, respectively. It is found that the refractive index profile in MeV Ni⁺ ions implanted waveguide is somewhat different in shape from that in MeV He⁺ ions implanted waveguide.     

Secondary ion emission from clean and K-covered Ni surfaces near threshold impact energies

Clean and K-covered Ni surfaces are bombarded with low energy (10–500 eV) beams of He⁺, Ne⁺, Ar²⁺, and Kr⁺ ions, and the emitted ion yield is measured as a function of beam energy. The apparent threshold energies for K⁺ and Ni⁺ emission are proportional to the ionic binding energies of K⁺ and Ni⁺ to the Ni surface. From comparison of the ion and neutral yield curves, it is suggested that these ions are emitted via momentum transfer collisions similar to neutral sputtering.     

Study of influence of metal ions on CdTe/H2O2 chemiluminescence

Water-soluble CdTe nanocrystals (NCs) were synthesized and applied to study the effect of metal ions on chemiluminescence (CL) of the CdTe/H₂O₂ system. The effects of experimental factors, such as pH, particle sizes of CdTe and reagent concentration, on kinetics curve and CL intensity of the CdTe/H₂O₂ system were examined. The results showed that under the optimal conditions Ba²⁺, Ca²⁺, Fe²⁺, Pb²⁺ and Cu²⁺ enhanced the CL intensity, and Cr³⁺, Ni²⁺, Zn²⁺ and Ag⁺ inhibited the CL intensity.     

Ni/SnO_2复合薄膜的制备与光电性能

采用旋涂法将溶胶-凝胶法制备的Ni/Sn O2凝胶在玻璃基底上镀膜,得到了Ni/Sn O2复合薄膜,探讨了镍掺杂量、煅烧温度对薄膜结构和形貌的影响。通过X射线衍射、红外光谱、扫描电子显微镜等测试手段对Ni/Sn O2复合膜的结构和形貌进行表征。结果显示,500℃下煅烧的薄膜样品的结晶度较高,粒径小,颗粒分布均匀。用紫外-可见分光光度计和四探针电阻仪对其进行光学、电学性能测试,结果显示:适量的Ni掺杂可以提高Sn O2薄膜在近紫外光区的吸收,Ni/Sn O2薄膜在近紫外光区的吸收随着Ni2+掺杂摩尔分数从5%增加到10%而逐渐减小。当Ni2+掺杂摩尔分数为6%时,Ni/Sn O2复合薄膜的导电性能最好。     

Complete Ligand-Field Calculations of Energy Spectrum and g Factor of CaO:Ni2+ and Their Pressure-Induced Shifts

The calculations of the whole energy spectrum and the g factor of the ground state for CaO:Ni²⁺ at ,normal pressure and their pressure-induced shifts have been carried out on the basis of the theory of pressure-induced shifts and the diagonalization of the complete d⁸ energy matrix in a regular octahedral field. The calculated results are in very good agreement with experimental data. The physical essentials of the pressure-induced shifts of typical levels and g factor for the ground state have been revealed by using the wavefunctions and energy spectra at various pressures.     

Energy Spectrum and g Factors of α-A12O3:Ni2+ and Their Pressure-Induced Shifts

A unified calculation of the whole energy spectrum and g factors of the ground stateat normal pressure and their pressure-induced shifts for α-A1₂O₃:Ni²⁺ has been carried outon the basis of the theory of pressure-induced shifts and the diagonalization of the completed⁸ energy matrix adopting C_3υ symmetry. The calculated results are in very good agreementwith all the experimental data. The rates of change of all the levels with respect to variousparameters and the contributions to typical levels or splittings from various parameters havebeen calculated. The distinct differences of pressure-induced shifts of various levels are immediatelydetermined by their characteristic dependencies on -the parameters of interactions,and the pressure-induced shifts (especially those of t₂⁶e^{2 1}EÊ) have provided important or,crucial criteria for the correctness of the calculation and assignment of the energy spectrum of α-A1₂O₃:Ni²⁺.