双轨道Hubbard模型的动力学平均场理论研究

基于以Lanczos方法为杂质求解器的动力学平均场理论,研究了非局域轨道间跃迁对于双轨道强关联体系中轨道选择Mott相变的影响.计算了轨道间跃迁系数不同的双轨道Hubbard模型的准粒子权重和态密度,并构建了它们在相互作用强度U和轨道带宽比t₂/t₁影响下的相图.通过正则变换引入两个有效的退耦和轨道,在一定条件下轨道间跃迁会有利于轨道选择Mott相变的发生.还比较了Bethe晶格和正方晶格的相图,虽然基于两种不同晶格能带结构得到的轨道选择Mott相变的相变点存在一定的差异,但其中关于轨道选择Mott相变的基本物理图像具有一致性.并将方法拓展到半满的Ba₂CuO_4–δ材料的研究中,与根据密度泛函理论得到的能带对比,我们发现各向同性的轨道间跃迁对能带结构影响较大,进一步采用动量空间各向异性的非局域轨道间跃迁项,得到了材料的相图,在半满条件下Ba₂CuO_4–δ应为轨道选择Mott材料.     

一维自旋轨道模型中自旋-轨道能隙产生机理分析

讨论考虑洪特耦合的两带赫伯德模型得到的一维自旋轨道模型中自旋-轨道能隙的产生.运用SU(4)赝费米子表象下的平均场理论,计算求得价键序参数、准粒子激发谱能隙和自旋、轨道密度-密度关联函数随系统耦合参数变化的结果.随洪特耦合相互作用由零开始增强,系统激发谱能隙逐渐打开,并且系统在参数取值为J₁/J₂=1/3处由具有阻错的无序状态相变到自旋铁磁有序和轨道反铁磁有序的状态.     

自旋为1的双层平方晶格阻挫模型的相变

采用双时格林函数方法研究了自旋为1的双层平方晶格阻挫模型的相变行为.详细探讨了层间耦合相互作用J_c和单离子各向异性参数D对奈尔态(AF1)和共线态(AF2)之间相转换的影响.结果显示:只要参数J_c和D不同时为零,奈尔态和共线态在J₂=J₁/2(这里J₁和J₂分别描述的是系统自旋间最近邻和次近邻交换作用)时的相变温度相等,两个态共存.在低于相变点的温度范围内,AF1-AF2态之间可以发生相转换,其相变类型为一阶相变.当J₂≠J₁/2时,尽管AF1-AF2态有不同相变温度,但它们也可以共存.如果AF1(AF2)态的相变温度大,在低温,AF1(AF2)态更稳定;在高温,AF2(AF1)态更稳定;在中间温度范围内,AF1-AF2态之间也可以发生一阶相转换.     

基于外尔半金属WTe2的自旋-轨道矩驱动磁矩翻转

外尔半金属WTe₂有强自旋轨道耦合且能产生新奇非常规面外极化的自旋流,是近几年的新兴热点.同时WTe₂还具有高的电荷-自旋转换效率,能在无外磁场辅助的情况下实现垂直磁矩确定性的翻转,这对于高密度集成低功耗磁随机存取存储器至关重要.本文回顾了近几年WTe₂与铁磁层组成异质结构中自旋轨道矩研究的最新进展,包括用不同方法制备的WTe₂ (例如机械剥离和化学气相沉积)与铁磁层(例如FeNi和CoFeB等)、二维磁体(例如Fe₃GeTe₂等)组成异质结的自旋轨道矩探测和磁矩翻转的电调控研究进展.最后,对相关研究的发展提出展望.     

晶体中稀土离子能级重心的位移

本文从理论上讨论了晶场作用对稀土离子能级重心位移的影响,具体计算了J混效应对15个含Nd³⁺离子的晶体中的⁴I_J能级重心的位移。结果指出J混效应加宽了光谱项^2S+1L由于自旋轨道耦合导致的能级劈裂宽度,并且与晶体基质的组成、结构有关。 关键词：     

电荷转移型Hubbard模型的相图

用玻色化技术和高斯波泛函变分理论研究了电荷转移型Hubbard模型.通过自旋密度波和电荷密度波的位相结构的变化，并结合其相应能隙的变化，得到以下结论：系统的Ising相变与Mott相变不重合，中间有一个SDI(spontaneouslydimerizedinsulating)的过渡相.在BI(band-insulator)相，自旋密度波与电荷密度波都具有能隙，而在MI(Mott-insulator)相，电荷密度波具有能隙，自旋密度波没有能隙. 关键词： Hubbard模型 电荷密度波 自旋密度波 相图     

Rashba自旋-轨道相互作用对一维谐振子势场中电子性质的影响

分析了Rashba自旋-轨道相互作用对一维谐振子势场中电子性质的影响,发现该自旋-轨道相互作用能够导致能级之间的自旋翻转,并且自旋翻转的性质明显依赖于自旋-轨道耦合系数和参考系坐标之间的关系.     

BaCrSi4O10与AgGaSe2:Cr2+吸收光谱的精细结构及自旋单态对零场分裂参量的影响

在强场图像中构造了四角对称环境中Cr²⁺离子包括自旋单态在内的完全能量矩阵, 通过对角化能量矩阵方法, 计算得到了BaCrSi₄O₁₀与AgGaSe₂:Cr²⁺吸收光谱的精细结构及自旋单态对零场分裂参量的影响. 从理论上给出了BaCrSi₄O₁₀与AgGaSe₂:Cr²⁺吸收光谱的精细结构及BaCrSi₄O₁₀的零场分裂参量值. 计算结果显示自旋单态对零场分裂参量D的影响完全可忽略, 但对a和F的影响比较大. 这种影响主要来自自旋-轨道耦合导致的自旋五重态与自旋三重态和自旋单态的相互作用, 而自旋轨道耦合的选择定则显示自旋单态并非直接影响五重态而是通过自旋三重态间接地影响基态的五重态. 因此, 为了得到准确的零场分裂参量值, 所有的自旋态都应该考虑.     

WnNim(n+m=8)团簇轨道能级与芳香性的理论研究

用密度泛函理论(DFT)中的b3lyp方法,在Lanl2dz基组水平上对W_nNi_m(n+m=8)团簇的各种可能构型进行几何参数全优化,得到它们的基态构型;并对基态构型的轨道能级分布、能隙、HOMO、LUMO能级、芳香性和热力学性质进行分析,结果表明:团簇W₅Ni₃和W₆Ni₂的Alpha轨道和Beta轨道是完全简并的,所有电子都是严格两两配对的;团簇W₂Ni₆能隙最小,化学活性最强,组成前线轨道的成分基本相同;W₆Ni₂能隙最大,化学活性最弱;团簇W₁Ni₇,W₅Ni₃,W₆Ni₂,W₇Ni₁具有芳香性,W₂Ni₆具有反芳香性;团簇的生成焓都是负值,为放热反应,热力学上是稳定的.     

轨道诱导Peierls相变材料MgTi_2O_4的电子自旋共振研究

用变温电子自旋共振手段(Electron Spin Resonance,ESR),对轨道诱导Peierls相变MgTi_2O_4体系进行了研究.研究发现,轨道诱导Peierls相变所伴随的自旋二聚相变对ESR谱产生了影响.在相变温度以上,MgTi_2O_4的磁性为顺磁行为.而在相变温度以下,ESR谱显示MgTi_2O_4的磁性偏离了顺磁行为.对ESR谱线的参数拟合结果显示,MgTi_2O_4在发生轨道诱导Peierls相变时,自旋耦合作用逐渐增强.这说明:自旋耦合作用的增强很有可能是导致相变的一个重要的因素.     

铁基超导体多轨道模型中的电子关联与轨道选择

大部分铁基超导体的正常态呈现坏金属行为, 这表明体系中存在较强的电子关联效应. 最近的实验与理论研究显示, 铁基超导体中的电子关联具有多轨道的特征. 本文介绍与评论铁基超导体多轨道哈伯德模型中电子关联方面理论研究的最新进展; 着重讨论以隶自旋技术为代表的一系列量子多体计算方法在研究多轨道系统中金属绝缘体相变的应用. 理论计算给出了铁基超导体多轨道哈伯德模型基于电子关联的基态相图. 在对应母体化合物的电子填充数时, 基态存在从金属到绝缘体的莫特转变. 临近莫特转变, 体系呈现坏金属行为; 其电子性质存在较强的轨道选择性. 轨道选择性的强弱与体系中的洪德耦合和轨道的晶体场劈裂密切相关. 对钾铁硒系统, 研究发现其基态相图存在轨道选择莫特相: 其中铁的3d xy轨道已被莫特局域化, 但其他3d轨道电子仍具有巡游性. 这一新相的发现, 对理解以钾铁硒为代表的一大类铁基超导体正常态与超导之间的联系提供了重要线索.     

Very strong interlayer exchange coupling in epitaxial Fe/Fe1−xSix/Fe trilayers (x=0.4–1.0)

Fe/Fe_1−xSi_x/Fe (x=0.4–1.0) wedge-type epitaxial trilayers with improved homogeneity are grown by co-evaporation from two electron-beam sources. The coupling strengths of the bilinear (J₁) and biquadratic (J₂) coupling terms are derived from Brillouin light scattering (BLS) spectra and longitudinal MOKE hysteresis loops. The total coupling strength J=J₁+J₂ increases dramatically with increasing x and reaches values in excess of 6 mJ/m².     

Effective activation energy Ue(T,J,H) in textured Bi1.84Pb0.4Sr2Ca2Cu3Oy silver-clamped thick films

We have measured the resistivity of textured Bi_1.84Pb_0.4Sr₂Ca₂Cu₃O_y silver-clamped thick films as a function of temperature, current density ranging from 10 to 1×10³ A/cm² and magnetic field up to 0.3 T. We find that the effective activation energy U_e follows U_e(T,J,H)=U₀(1−T/T_p)^mln(J_c0/J)H⁻ with m=1.75 for Hab-plane and 2.5 for Hc-axis and =0.76 for Hab and 0.97 for Hc, for the current density regime above 100 A/cm², where T_p is a function of applied magnetic field and current density. This result suggests the effective activation energy U_e be correlated with the temperature, current density and magnetic field. The possible dissipative mechanisms responsible for the temperature, current density and magnetic field dependence of the effective activation energy are discussed.     

准周期层状铁磁超晶格的实空间重整化群方法

本文用实空间重整化群方法讨论了准周期层状铁磁超晶格的磁自旋波,用Reduce语言推导了decimation变换公式,从而求得了局域格林函数、局域态密度和约化磁矩。发现局域态密度的带宽和约化磁矩与最近邻相互作用J₁、J₂及格点自旋s_a、s_b密切相关。     

Granularity, microstructure, and flux creep in TlBa2Ca2Cu3O9+δ superconducting powder and silver-sheated tapes

Silver-sheathed TlBa₂Ca₂Cu₃O_9+δ (Tl-1223) tapes, with a transport critical current density, J_ct, of 6200 A/cm² at 75 K under zero magnetic field, were fabricated by the oxide-powder-in-tube (OPIT) method and characterized using an X-ray diffractometer (XRD), scanning electron microscope (SEM), transmission electron microscope (TEM), and superconducting quantum interference device (SQUID) magnetometer. The results of the magnetization and SEM study indicate that, in these tapes, individual grains are distributed randomly in orientation and weak links exist. However, strongly linked percolative current paths within the tape persisting in increasing fields, accompanied by strong intrinsic interplanar coupling, sustain a significant J_ct at high fields and lead to the plateau in the J_ct-H curve. Dislocation networks, which may act as effective pinning centers, are the common features observed in the tapes. To investigate the effects on flux pinning due to thermomechanical processing, magnetic relaxation at 1 and 2 T over 5–50 K was measured. The tape shows slightly lower normalized relaxation rates (S=-(1/M_o)dM/ dln t) than the cauliflower-like precursor powder. Analyses of the relaxation data obtained from the tape, after incorporating temperature dependence and field scaling, yield an expression for the effective pinning energy U_eff(J,T,H) = (U₁/H^0.54)[1-(T/ 72.5)²]⁴(J/J_i)^μ. This result was compared with the prediction of the collective flux-creep model, which suggests that Tl-1223 has a three-dimension-like (3D-like) vortex lattice. Presumably, a more plate-like powder morphology may result in improved texturing by the OPIT process. Tl_0.5Bi_0.5Sr₂CaCu₂O_7+δ ((Tl,Bi)-1212) powder with this morphology was therefore synthesized for comparison.     

Focusing properties of a bounded cylindrical field

Numerical solution of motion equations has been used in the non-relativistic limit in order to determine the focussing properties of the cylindrical field between concentric cylinders of radii R₁, R₂ with two boundaries along the Z-axis, for charged particles entering the field parallel to the symmetry axis. The field is a solution of the Laplace equation ²U(R, Z)=0, with the boundary conditions as follows: U(R₁, Z)=U(R, 0)=U(R, L)=0, U(R₂, Z)=V. It was shown that this field can be used for the energy analysis with second order focussing.     

Magnetic properties and percolation threshold in diluted B-spinel ZnCr2xAl2−2xS4: a study through high-temperature expansions

By making use of high-temperature series expansions (HTSE) of the correlation functions, we study the thermal and disorder variation of the short-range order (SRO) in the particular B-spinel ZnCr_2xAl_2−2xS₄. We developed the HTSE for the q-dependent static structure factor S(q) to the order 6 in reciprocal temperature including both the nearest- and next-nearest-neighbour interactions J₁ and J₂, respectively. Respecting the experimental fact that the broad diffuse peak of the neutron is situated at the particular wave vector q₀=[0 0 0.79] and is insensitive to the temperature for a given ratio of dilution x, we have estimated the thermal variation of J₁ and J₂ in the case of the pure compound.

The bond percolation threshold x_p of the ZnCr_2xAl_2−2xS₄ is determined by studying the disorder variation of the correlation length ξ. The x_p is considered as the concentration at which ξ vanishes. The obtained values are x_p=0.27 when only J₁ is considered and 0.23 when both J₁ and J₂ are taken into account.     

部分道路关闭引起的交通激波特性研究

本文根据实际交通中经常遇到的交通事故或部分道路施工等情况, 建立了部分道路关闭的交通流模型. 采用平均场理论分析和确定性NS元胞自动机规则分别对模型进行解析和数值模拟, 结果表明, 系统存在三种稳定的物理状态:低密度相、激波相和高密度相, 并找到了系统发生相变的临界密度. 理论分析和数值模拟能很好地符合.