Ni^2＋：LiNbO3的光学吸收谱和EPR的研究

应用三角晶场中d^2(d^8)电子组态的包括静电相互作用和自旋－轨道耦合相综合利用物强场能量矩阵,采用完全对角化方法,精确地计算了具有C3V对称的Ni^2 :LiNbO3的光学吸收谱和EPR谱。理论结果与实验值符合得很好。     

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。     

ZnSe: Fe2+中的动态Jahn-Teller效应和远红外光谱的研究

推导了3d^4/3d^6离子基态5D在立方晶体场，自旋－轨道耦合和动态Jahn-Teller效应作用下的哈密顿矩阵，并用对角化该哈密顿矩阵的方法研究了Fe^2+在ZnSe中的远红外光谱，理论计算与实验符合得好，研究表明，在ZnSe:Fe^2+中，比晶体场理论分析多出的分裂谱线是Fe^2+与ZnSe晶格间的动态Jahn-Teller效应引起的，还预测了其它Jahn-Teller效应分裂谱，所推导的哈密顿矩阵对研究3d^4/3d^6离子在立方晶体中的精细光谱，电子顺磁共振谱和动态Jahn-Teller分裂都是有用的。     

MnFe204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3d^4／3d^6离子三角(C3v)对称的晶体场和自放—轨道相互作用哈密顿矩阵，由这个晶体场和自放—轨道相互作用哈密顿矩阵被完全对角化后能够求出MnFe204晶体中的Fe^2 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)对电子顺磁共银零场分裂参量(D，F—a)的贡献。结果显示低自放^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。     

Ni~(2+):CsMgCl_3的光学吸收谱和EPR的研究

应用三角晶场中d2 (d8)电子组态包括静电相互作用和自旋 轨道耦合作用的强场能量矩阵 ,采用完全对角化方法 ,精确地计算了具有D3d 对称的Ni2 + :CsMgCl3 的光学吸收谱和EPR谱。理论结果与实验值符合得很好。     

Ni~(2+):LiNbO_3的光学吸收谱和EPR的研究

应用三角晶场中d2 (d8)电子组态的包括静电相互作用和自旋 轨道耦合相互作用的强场能量矩阵 ,采用完全对角化方法 ,精确地计算了具有C3V 对称的Ni2 +:LiNbO3 的光学吸收谱和EPR谱。理论结果与实验值符合得很好     

非等同双原子与双模腔场拉曼相互作用模型的腔场谱

研究了非等同双原子与双模腔场拉曼相互作用模型的腔场谱,分析了谱结构随原子与腔场相对耦合常数R=g2/g1的变化规律,发现R对真空场、弱场、强场谱结构都有不同程度的影响.当R=1或R=0时,一般呈现简并的谱结构,而当R介于0与1之间时,腔场谱一般呈现复杂的非对称多峰结构.同时还发现,当R固定不变时,低频腔场初始场强对高频真空场谱结构也有较明显的影响. 关键词： 量子光学 腔场谱 拉曼相互作用 双模腔场     

级联三能级原子与单模场相互作用下的腔场谱

研究了高Q腔内级联三能级原子与单模光场相互作用模型的腔场谱.结果表明,原子初态处于上能级时，随R=g2/g1的增大,真空场的拉比峰个数按2→6→4→2→4的规律变化，在R1时，所有的拉比峰都消失.在初始场较弱时,腔场谱可出现3峰、5峰或7峰.在初始场很强时,腔场谱中只有单一的经典共振峰.如果原子初态处在中能级且R=1,腔场谱为简单的对称双峰结构，与标准J-C模型的谱相似. 关键词： 级联三能级原子 单模光场 腔场谱     

双模相干态和压缩真空态光场-非等同两原子体系的腔场谱

研究了两个非等同二能级原子与双模腔场相互作用过程的腔场谱.导出了双模初始光场处于任意量子态时腔场谱的计算公式,给出了光场处于相干态和压缩真空态时的数值结果,讨论了相对耦合常数R=g2/g1和初始场强对腔场谱的影响.发现相干态光场的腔场谱在R很小时为双峰,在R接近于1时为3峰.压缩真空态的腔场谱在弱场条件下表现为复杂的多峰结构,在强场条件下则只有单一经典共振峰或裂距很小的双峰.     

类镍W46+、Au51+偶极跃迁的相对论多组态计算

本文基于全相对论Dirac-Fock方法，分别用GRASPO和GRASP2原子结构程序包计算了金和钨的类镍离子3d^10-3d^94p、3d10-3d^94f、3p^63d^10-3p^53d^104s和3p^63d^10-3p^53d^104d之间的电偶极跃迁波长和振子强度，得到与实验相一致的结果；同时分析了组态相互作用和有限核体积分布效应对高Z高剥离态多荷电离子的原子结构参数的影响。     

化合物SmCo5的电子结构、自旋和轨道磁矩及其交换作用分析

用自旋极化的MS-Xα方法研究了稀土-过渡族化合物SmCo5₅的电子态密度、自 旋能级劈裂及原子磁矩.研究结果显示，由于化合物中Sm-Co间的轨道杂化效应，使Sm原子原来的5d00空轨道上占据了少量5d电子.由于Co(3d)-Sm(5d)电子间的直接交换作用，导致了Sm-Co间的磁性交换耦合，这是化合物中形成Sm-Co铁磁性长程序的一个重要原因.在SmCo5_{5化合物中存在6个能级呈现负交换耦合，导致了SmCo55化 关键词： 电子结构 自旋极化 原子磁矩 交换耦合}     

Exact solution of the 1D Hubbard model in the atomic limit with inter-site magnetic coupling

In this paper, we present for the first time the exact solution in the narrow-band limit of the 1D extended Hubbard model with nearest-neighbour spin-spin interactions described by an exchange constant J. An external magnetic field h is also taken into account. This result has been obtained in the framework of the Green’s functions formalism, using the composite operator method. By means of this theoretical background, we have studied some relevant features such as double occupancy, magnetization, spin-spin and charge-charge correlation functions and derived a phase diagram for both ferro (J > 0) and anti-ferro (J < 0) coupling in the limit of zero temperature. We also report a study on density of states, specific heat, charge and spin susceptibilities. In the limit of zero temperature, we show that the model exhibits a very rich phase diagram characterized by different magnetic orders and by the coexistence of charge and spin orderings at commensurate filling. Moreover, our analysis at finite temperature of density of states and response functions shows the presence of low-temperature charge and spin excitations near the phase boundaries.     

阻挫三角反铁磁AgCrO2螺旋自旋序的第一性原理研究

基于密度泛函理论的广义梯度近似(GGA)和投影缀加波(PAW)方法,分别从共线和非共线磁性结构出发,研究了自旋阻挫三角反铁磁AgCrO₂的基态、磁性以及电子结构,从理论计算的角度给出了基态磁性结构.计算结果表明:AgCrO₂具有120°螺旋自旋序反铁磁基态,其自旋螺旋面平行于(110)面或(11^-0)面;由于Cr离子间的自旋几何阻挫,导致沿晶体的a,b和a+b方向上均形成了螺旋自旋转动角为120°的 关键词： 第一性原理 交换相互作用 阻挫 反铁磁     

Ferromagnetism of V-doped ZnO nanowires

The geometry structures,electronic structures,and magnetic properties of Zn46V2O48 nanowires are studied by density functional theory(DFT) calculations.We find that the ferromagnetic(FM) coupling is more stable for six configurations of Zn46V2O48 nanowires,and is mediated by neighboring O as evidenced from the strong hybridization of V 3d and O 2p states,exhibiting strong spin polarization.The spin polarization is found to be 100% in the Zn46V2O48 nanowires,which confirms that it is a half-metallic ferromagnet and very suitable for the injection of the spin carriers,which shows that Zn46V2O48 nanowire is one of the ideal materials to realize spin electronic devices.At the same time,the magnetic coupling mechanisms of Zn46V2O48 nanowires are analyzed with V 3d and O 2p orbitals and their magnetic moments mainly come from the contributions of the unpaired electrons of V 3d orbitals.The above results provide a theoretical basis for the preparation of 3d transition metal-doped ZnO nanowire materials.     

Time domain capacitance spectroscopy of tunneling electrons in the two-dimensional electron gas

We have developed a technique capable of measuring the tunneling current into both localized and conducting states in a 2D electron system (2DES). The method yields I-V characteristics for tunneling with no distortions arising from low 2D in-plane conductivity. We have used the technique to determine the pseudogap energy spectrum for electron tunneling into and out of a 2D system and, further, we have demonstrated that such tunneling measurements reveal spin relaxation times within the 2DEG. Pseudogap: In a 2DEG in perpendicular magnetic field, a pseudogap develops in the tunneling density of states at the Fermi energy. We resolve a linear energy dependence of this pseudogap at low excitations. The slopes of this linear gap are strongly field dependent. No existing theory predicts the observed behavior. Spin relaxation: We explore the characteristics of equilibrium tunneling of electrons from a 3D electrode into a high mobility 2DES. For most 2D Landau level filling factors, we find that electrons tunnel with a single, well-defined tunneling rate. However, for spin-polarized quantum Hall states (ν=1, 3 and 1/3) tunneling occurs at two distinct rates that differ by up to two orders of magnitude. The dependence of the two rates on temperature and tunnel barrier thickness suggests that slow in-plane spin relaxation creates a bottleneck for tunneling of electrons.     

晶体材料中3d2态离子自旋哈密顿参量的微观起源

采用了中间场耦合图像，考虑了以前研究中被忽略的SS (spin-spin)磁相互作用以及SOO (spin-other-orbit)磁相互作用，利用完全对角化方法，研究了3d₂态离子在三角对称 (C_3v, D₃, D_3d)晶体中自旋哈密顿(SH)参量的微观起源.发现自旋哈密顿参量 (包括零场分裂参量D和g因子g∥,g⊥)来自四种耦合机理：（1）SO (spin-orbit)耦合机理; (2) SS耦合机理；（3）SOO 关键词： 自旋哈密顿参量 2态离子')" href="#">3d₂态离子 三角对称晶场 SS与SOO作用 SO-SS-SOO联合作用机理     

Unusual symmetries in the Kugel-Khomskii Hamiltonian

The Kugel-Khomskii Hamiltonian for cubic titanates describes spin and orbital superexchange interactions between d(1) ions having threefold degenerate t(2g) orbitals. Since orbitals do not couple along "inactive" axes, perpendicular to the orbital planes, the total number of electrons in |alpha> orbitals in any such plane and the corresponding total spin are both conserved. A Mermin-Wagner construction shows that there is no long-range spin ordering at nonzero temperatures. Inclusion of spin-orbit coupling allows such ordering, but even then the excitation spectrum is gapless due to a continuous symmetry. Thus, the observed order and gap require more symmetry breaking terms.     

利用第一性原理研究Ni掺杂ZnO铁磁性起源

采用基于密度泛函理论和局域密度近似的第一性原理分析了Ni掺杂ZnO磁性质.文中计算了8个不同几何结构的铁磁(FM)和反铁磁耦合能量,结果表明FM耦合更稳定.态密度结果显示Ni 3d 与O 2p发生杂化,导致费米能级附近电子态自旋极化.文中也分析了O空位对Ni掺杂ZnO铁磁性质的影响,O空位通过诱导电子调节FM耦合,从而稳定Ni掺杂ZnO铁磁性质,其强度足以引发室温铁磁性.通过Ni 3d能级耦合具体分析了Ni 掺杂ZnO铁磁性起源.另外,也分析了晶格应变对Ni掺杂ZnO FM耦合的影响. 关键词： 第一性原理 半导体 铁磁性 缺陷