ZnO:V3+晶体光谱和电子顺磁共振谱的理论研究

采用强场耦合图像,建立了3d2电子组态在三角对称中的45×45能量矩阵,通过对角化完全能量矩阵的方法,计算出了ZnO:V3 晶体的45条光谱能级和5个电子顺磁共振谱参量(零场分裂D,g因子g//,g⊥和超精细结构常数A//,A⊥),计算结果与实验数值能很好地符合.计算中还发现V3 杂质中心的局部结构与基质晶体的结构不一致,即V3 在ZnO中并不占据准确的Zn2 位置,而是沿c3轴方向位移一段距离△Z≈0.003 nm.作者对上述这些结果的合理性进行了讨论.     

双共价因子在半磁半导体HgS:Co2+光谱中的应用

本文采用一种适用于共价晶体的含双共价因子(N_t≠N_e)的能量矩阵计算方法,研究了Co²⁺离子在HgS中的光学吸收谱,并对结果进行了讨论.研究结果表明,对于共价性强的晶体,Racah参量A对能级跃迁的贡献不能忽略.     

Ni2+:RbMgF3的电子顺磁共振谱的研究

含有过渡金属离子的晶体的光学吸收谱、零场分裂D值和g因子与晶体结构有密切关系,应用Ni^2 的参量化d轨道和三角晶场中d^8电子组态的强场能量矩阵,通过建立完全对角化方法,精确地计算了具有C3ν和D3d两种对称的Ni^2 ：RbMgF3的电子顺磁共振谱,分析了Ni^2 ：RbMgF3的零场分裂D值和g因子与晶体结构参量R和θ的依赖关系。理论值与实验值符合得很好。     

硅铝酸银分子筛吸附氖原子的第一性原理计算

采用基于第一性原理的密度泛函理论(DFT)和局域密度近似(LDA)方法,优化计算硅铝酸银分子筛吸附Ne原子体系的几何结构,能量,电子能带和电荷密度分布。结果表明,硅铝酸银为层状的周期结构,具有直径为a=5.390 Å的孔道。在分子晶体孔道的轴线上,桥O原子附近(I)和表面Ag+离子附近(II)的能量均有利于对Ne原子的吸附。尽管Ne(I)的能量最低,但是SiO4四面体排斥产生的能垒在动力学上不利于Ne原子的吸附。电子能带和电荷分布显示,Ne(II)原子主要受库仑极化的影响,其电子能带的能量较高,Ne(I)原子与桥O原子之间的共价作用能够降低对应的电子能带能量。     

硅铝酸银分子筛吸附氖原子的第一性原理计算

采用基于第一性原理的密度泛函理论(DFT)和局域密度近似(LDA)方法,优化计算硅铝酸银分子筛吸附Ne原子体系的几何结构,能量,电子能带和电荷密度分布。结果表明,硅铝酸银为层状的周期结构,具有直径为a=5.390 Å的孔道。在分子晶体孔道的轴线上,桥O原子附近(I)和表面Ag+离子附近(II)的能量均有利于对Ne原子的吸附。尽管Ne(I)的能量最低,但是SiO4四面体排斥产生的能垒在动力学上不利于Ne原子的吸附。电子能带和电荷分布显示,Ne(II)原子主要受库仑极化的影响,其电子能带的能量较高,Ne(I)原子与桥O原子之间的共价作用能够降低对应的电子能带能量。     

LiNbO_3:Ni~(2+)的常压能谱和g因子

采用强场方案,通过将d8完全能量矩阵对角化,统一计算了LiNbO3:Ni2+的常压能谱和g因子,计算结果与大量实验数据符合很好.给出了各个能级对不同参量的变化率.研究表明,利用对角化完全能量矩阵获得的波函数对g因子所作的计算为整个理论计算及波函数的归属提供了重要判据,充分体现了将能谱和g因子作统一计算的重要性和必要性. 关键词： 晶场 能谱 g因子     

自旋-Peierls化合物GeCuO3电子结构的第一性原理研究

采用平面波赝势方法对自旋-Peierls化合物GecuO3的电子结构进行了第一性原理研究.计算结果表明:Cu2 的3d轨道自由度被冻结,未配对电子填充dx2-y2轨道.自旋向上和向下的x2-y2轨道间的交换劈裂导致了体系的绝缘性.费米能级附近的Cu 3d态与0(2)2p态存在很强的杂化作用,GeCuO3属于共价绝缘体.这种强共价性使得Cu2 的自旋磁矩偏离理想值,并且使得体系在Cu-O(2)-Cu键角接近90°情况下形成稳定的一维反铁磁(AFM)有序.计算得到GeCuO3不同自旋态的总能量,采用Noodleman的对称性破缺方法拟合出的自旋交换耦合常数表明GeCuO3沿c轴的一维AFM作用非常强,这是导致该体系在低温发生自旋一Peierls相变的根本原因.     

低能O3+与H2碰撞电子俘获过程中靶的同位素效应研究

利用全量子的分子轨道强耦合方法,我们研究了基态的O3 (2s22p2P)与氚分子和氢分子碰撞的电荷转移过程,计算了方位角为45°,能量分别为0.1eV/u,1.0eV/u,100eV/u,500eV/u的单电子俘获的振动分辨的态选择截面及总截面.分子轨道强耦合计算中采用了自旋耦合价带理论计算的三原子分子势能面和径向耦合矩阵元.对体系的电子运动同H2(T2)或H2 (T2 )的转动和振动之间的耦合,根据能量的不同,分别采用了无限阶的冲量近似或振动冲量近似.结果发现,低能O3 与H2碰撞电子俘获过程中靶的同位素效应显著:对不同的同位素靶,单电子俘获的总截面以及振动分辨态选择截面的分布明显不同;入射离子能量越低,同位素效应越显著.     

Ni2+掺杂到氟化物钙钛矿中的局域结构畸变和基态分裂的理论研究

基于双自旋轨道耦合系数模型并结合完全能量矩阵的方法,研究了AMF₃(A=K, Rb; M=Zn, Cd, Ca):Ni²⁺和K₂ZnF₄:Ni²⁺体系中Ni²⁺的基态分裂和局域结构． 通过模拟光谱和电子顺磁共振(EPR)谱,结果显示在研究氟化物络合分子的能级精细结构和局域结构畸变时,配体F^-对体系的自旋轨道耦合机理的影响不可忽略,同时讨论了EPR参量随夹角、自选轨道耦合、平均参量以及偏离参量的变化规律.     

MnFe2O4晶体的基态能级和零场分裂参量

由不可约张量理论构成一个3d4/3d6离子三角(C3V)对称的晶体场和自旋-轨道相互作用哈密顿矩阵,由这个晶体场和自旋-轨道相互作用哈密顿矩阵被完全对角化后能够求出MnFe2O4晶体中的Fe2+离子的电子顺磁共振零场分裂参量D和F-a,计算了低自旋态(3L态)对电子顺磁共振零场分裂参量(D,F-a)的贡献.结果显示低自旋3L态对电子顺磁共振的零场分裂参量的贡献是较强的.理论计算的结果与实验值是相符的.     

三价原子的非相对论能级结构理论

本文以原子结构的拉卡方法为基础,从三价原子的拉卡基出发,反复利用三个角动量耦合的基本关系以及3j、6j、9j符号的性质,具体推导了(n1 l1)(n2 l2)(n3l3)和(n1 l1)2(n3l3)组态下三价原子非相对论哈密顿矩阵元的计算式,除径向部分用Slater-Condon径向积分表示以外,完成了所有的角向积分与自旋求和;简要举例说明了如何利用该矩阵元计算式推导三价原子非相对论谱项能量表达式以及利用变分原理确定其中的Slater-Condon径向积分,从而求出具体的谱项能量数值.可以说,本文已建立起三价原子非相对论性能级结构的一般理论.     

Full inclusion of symmetry in constructing Wannier functions: Chemical bonding in MgO and TiO<Subscript>2</Subscript> crystals

Chemical bonding in MgO and TiO₂ crystals is analyzed using a minimal basis consisting of atomic-type Wannier functions (AWFs) centered at atomic sites in the crystal and constructed from Bloch states of the energy bands originating from the valence states of the atoms. A method proposed earlier for constructing Wannier functions is improved. Symmetrization of the initial Bloch function basis and symmetrical orthogonalization of the generalized Bloch functions greatly reduces computational effort. The prior symmetrization of the Bloch function basis is of fundamental importance in constructing AWFs, because the latter functions have to be centered at the atomic sites and possess the symmetry of the atomic functions in the crystal. The principle that should be followed in selecting the conduction bands originating from the valence states of the atoms of the crystal is formulated. The Bloch functions are calculated using the LCAO approximation within the Hartree-Fock method and density-functional theory. Using the calculated Bloch functions, a minimal valence AWF basis is constructed and calculations of the local characteristics of the electronic structure (atomic charge, bond order, atomic valence) are performed for the MgO and TiO₂ crystals. According to the analysis performed, the covalent component of the chemical bonding in the MgO crystal is negligibly small and TiO₂ is a mixed ionic and covalent crystal with pronounced covalent bonding.     

Effect of electron correlation on superconducting pairing symmetry

The role of electron correlation on different pairing symmetries are discussed in details where the electron correlation has been treated within the slave boson formalism. It is shown that for a pure s or pure d wave pairing symmetry, the electronic correlation suppresses the s wave gap magnitude (as well as the ) at a faster rate than that for the d wave gap. On the other hand, a complex order parameter of the form () shows anomalous temperature dependence. For example, if the temperature () at which the d wave component of the complex order parameter vanishes happens to be larger than that for the s wave component (), then the growth of the d wave component is arrested with the onset of the s wave component of the order parameter. In this mixed phase however, we find that the suppression in different components of the gap as well as the corresponding due to coulomb correlation are very sensitive to the relative pairing strengths of s and d channels as well as the underlying lattice. Interestingly enough, in such a scenario (for a case of )the gap magnitude of the d wave component increases with electron correlation but not for certain values of electron correlation. However, this never happens in case of the s wave component. We also calculate the temperature dependence of the superconducting gap along both the high symmetry directions ( and ) in a mixed symmetry pairing state and the thermal variation of the gap anisotropy [0pt][0pt] with electron correlation. The results are discussed with reference to experimental observations. Received: 26 August 1997 / Revised: 31 December 1997 / Accepted: 28 January 1998     

Calculations of total ionization cross sections of Ne,Ar, Kr,and Xe atoms in the born approximation allowing for electron perturbations in the continuous spectrum

Electron impact ionization cross sections of Ne, Ar, Kr, and Xe atoms are numerically calculated. The electron perturbation in the continuous spectrum in the target field is taken into account. The matrix elements are calculated in many-electron, nonrelativistic approximation with allowance for the superposition of configurations and relaxation effect. The radial part of the electron wave function in the continuum is calculated by solving the single-configuration Hartree-Fock equation. The wave functions of electrons in the continuum are orthogonalized with respect to the core orbital functions. The calculated cross sections are compared to the experimental data and calculations made using the plane-wave Born approximation and that involving generalized oscillator strengths.     

光学极化子性质对耦合强度和磁场的依赖性

应用线性组合算符和幺正变换方法,研究磁场和耦合强度对光学极化子性质的影响。数值计算表明:当电子接近晶体表面时,光学极化子的振动频率、基态能量和第一激发能仅与磁场有关,且随磁场强度的增强而增大;当电子远离晶体表面时,基态能量和第一激发能与磁场强度和耦合参数均有关,且随磁场强度和耦合参数的增加而增加。     

短管螺旋波放电中等离子体参数测量和模式转化研究

对长度为45 cm的短放电管螺旋波放电等离子体进行了Langmuir探针、原子发射光谱以及集成电荷耦合检测器(ICCD)检测诊断,研究螺旋波等离子体的放电特性.Langmuir探针数据显示电子密度在射频功率增加过程中出现两次大幅增长,由此确认了放电模式的转换及螺旋波放电模式的出现.发射光谱测量结果与Langmuir探针测量的电子密度数据一致,发现Ar原子和Ar离子的谱线强度与放电模式变化有着密切相关性.而通过对不同放电模式的ICCD测量,获得射频功率吸收因放电模式转变而变化的方式,认为放电模式转换时电子行为和能量传递方式也发生着变化.     

Calculation of electron wave functions and refractive index of Ne

The radial wave functions of inner electron shell and outer electron shell of a Ne atom were obtained by the approximate analytical method and tested by calculating the ground state energy of the Ne atom. The equivalent volume of electron cloud and the refractive index of Ne were calculated. The calculated refractive index agrees well with the experimental result. Relationship between the refractive index and the wave function of Ne was discovered. Supported by the New Star Program of Beijing Science and Technology, China (Grant No. 952870400), the Beijing Municipal Commission of Education, and the Excellent Young Teachers Program of Ministry of Education, China     

N维最弱受约束电子势模型的精确解

精确地求解了N维最弱受约束电子势模型束缚态的Schrodinger方程,得到了其能级和相对应的归一化径向波函数.在此基础上,运用广义拉盖尔多项式的级数展开得到了N维最弱受约束电子势模型径向矩阵元的通项表达式.     

17F和18Ne与质子的弹性散射角分布

采用逆运动学方法对放射性核束¹⁷F和¹⁸Ne与质子进行弹性散射实验,得到了实验测量微分截面.用较准确描述放射性核素性质的CH89参数化的光学势为初始光学势,用扭曲波玻恩近似的理论计算程序DWUCK4和自动参数搜索程序ABOD对实验数据进行光学势参数理论拟合,得到了与实验数据相符合的光学势参数.将得到的光学势参数进行分析,得到了17F和18Ne实势相互作用均方根半径分别为3.239fm和3.317fm.