三模型随机场对一维量子Ising模型动力学性质的调控

量子自旋系统在外磁场下的动力学性质一直是凝聚态理论和统计物理研究的热点.本文利用递推关系方法,通过计算系统的自旋关联函数及其对应的谱密度,研究了三模型随机外场对一维量子Ising模型动力学性质的调控效应.在三模型随机横场下,利用r分支引入了非磁性杂质,研究表明:非磁性杂质使得系统的低频响应得到保持,中心峰值行为更加明显;非磁性杂质与横场之间的竞争能激发出新的频率响应,呈现多峰行为;但较多的非磁性杂质最终会限制系统对横场的响应.此外,研究还发现随机横场的三模分布参数满足qB_q=pB_p这一条件,是使中心峰值行为得到保持的有利条件.在三模型随机纵场下, r分支仅仅起到调节纵场强度的作用,且r分支所占比重的增大不利于低频响应,与三模型随机横场下r分支的调控作用是相反的.     

spin-Peierls系统低能量激发谱的理论研究

用玻色化技术和量子自洽方法研究了spin-Peierls系统的低能量激发谱,计算了二聚化相的基态、单粒子激发态和双粒子束缚态的能量、阻挫对其低能量行为的影响及其各自的自旋-自旋关联函数.结果表明,随着阻挫的增大,spin-Peierls系统中的基态能会逐渐减小,单粒子激发态能隙和双粒子束缚态能隙却会增大.双粒子束缚态和基态的关联函数具有类似的短程关联,而单粒子激发态的关联函数具有长程关联.因此导出,单粒子激发态为自旋三重态,双粒子束缚态与基态类似为自旋单态,它存在于双粒子连续激发态的下边.该结果与Ain等 关键词： spin-Peierls系统 束缚态 关联函数     

混合自旋反铁磁材料Y2BaNiO5的磁学和热力学性质

在格林函数的理论框架下,采用一维自旋为1的各向异性Heisenberg模型来讨论Y2BaNiO5材料的磁学和热力学性质.得到了它的自旋关联函数、低激发谱、基态能(Eg)、比热(C)和静态磁化率(χ)在不同交换各向异性因子下的性质,所得结果与实验和数值模拟结果完全一致.     

磁性掺杂超导体对光的Raman散射

本文是关于磁性掺杂超导体对光的Raman散射的理论研究.一方面,在磁无序的情形,我们求解了四顶角函数的积分方程,得到散射效率的一般表达式.另方面,在超导-磁有序共存的情形,又计算了杂质自旋波激发对四顶角函数的影响,并在较简单的情况下给出散射效率的数值计算结果.     

氧空位对Co掺杂TiO2稀磁半导体中杂质 分布和磁交换的影响

本文使用基于密度泛函理论的第一性原理方法研究了Co掺杂TiO₂稀磁半导体中氧空位对体系能量和磁性的影响. 通过对总能量的计算发现当引入氧空位后近邻杂质体系能量高于均匀掺杂体系, 同时氧空位易在Co近邻位置富集. 进而发现氧空位的存在及其占位可以影响Co离子间的磁交换, 近邻Co离子体系下氧空位的引入使Co离子间的铁磁耦合减弱; 非近邻Co离子体系下, 底面氧空位使Co离子间呈反铁磁耦合而顶点氧空位使Co离子间呈铁磁耦合. 总之, 氧空位的存在对Co掺杂TiO₂材料的能量及磁性都有较大影响.     

过渡金属原子X(X=Mn,Tc,Re)掺杂二维WS2第一性原理研究

二维材料由于具有独特的电子结构和量子效应、丰富的可调控特性而受到凝聚态物理和材料科学的广泛关注,其中通过过渡金属掺杂二维WS2形成的半金属铁磁性材料在自旋电子学领域中发挥着重要的作用.采用基于密度泛函理论的第一性原理赝势平面波方法计算了过渡金属原子X (X=Mn, Tc, Re)掺杂二维WS~2的电子结构、磁性和光学性质.研究表明:被过渡金属原子X掺杂的WS~2体系在S-rich条件下比在W-rich条件下更稳定.在Mn掺杂后,自旋向上通道中出现杂质能级,导致WS~2体系从自旋向上和自旋向下态密度完全对称的非磁性半导体转变为磁矩1.001μB的铁磁性半金属.在Tc, Re掺杂后,体系均转变为非磁性N型半导体.所有掺杂体系杂质态均发生自旋劈裂现象,且自旋劈裂程度逐渐减小.同时发现Mn, Tc, Re掺杂后,表现出优异的光学性质,它们的介电常数和折射系数与未掺杂WS~2的体系相比明显增强,吸收系数在低能量区域(0—2.0 eV)均出现红移现象.     

具有Dzyaloshinskii-Moriya相互作用的一维随机量子XY模型中的纠缠特性

研究了一维随机量子XY自旋链中中心两量子位的纠缠特性,在该系统中引入了自旋间的交换耦合杂质、磁杂质和Dzyaloshinskii-Moriya相互作用,并且杂质满足高斯分布关系.通过数值计算,求出了自旋的关联函数和平均磁化强度,给出了Concurrence的解析表达式.结果表明:高斯分布和Dzyaloshinskii-Moriya相互作用对两量子位的纠缠有重要的影响,选择合适的交换耦合、外界磁场和Dzyaloshinskii-Moriya相互作用参数,可以控制和提高中心两量子位的纠缠.     

混合自旋反铁磁材料Y2BaNiO5的磁学和热力学性质

在格林函数的理论框架下，采用一维自旋为1的各向异性Heisenberg模型来讨论Y₂BaNiO₅材料的磁学和热力学性质.得到了它的自旋关联函数、低激发谱、基态能(E_g)、比热(C)和静态磁化率(χ)在不同交换各向异性因子下的性质，所得结果与实验和数值模拟结果完全一致. 关键词： Heisenberg模型 格林函数理论 Haldane能隙 反铁磁长程序     

碳和氧掺杂紫磷烯作为双极磁性半导体材料的理论预测

紫磷烯是一种结构稳定且具有优异光电特性的新型二维材料,研究掺杂效应有助于理解其物理本质,对进一步开发纳米电子器件具有重要意义.本文采用基于密度泛函理论的第一性原理方法,研究了非金属元素B,C,N,O掺杂单层紫磷烯的电磁性质.计算结果表明,B和N掺杂之后没有产生磁性,体系依旧表现为非磁性半导体;而C和O掺杂导致体系发生自旋劈裂,紫磷烯由非磁性半导体转变成为双极磁性半导体,其自旋密度主要分布在磷原子和间隙区域内而非杂原子上.电场调控氧掺杂紫磷烯可使其载流子的自旋极化方向发生反转,当施加一定大小的正向或反向的静电场时,能带色散程度变强,氧掺杂紫磷烯转变成100%自旋极化向下或向上的单自旋半金属磁体.基于氧掺杂紫磷烯材料设计的场效应自旋滤通器可利用改变门电压方向的方法实现电流自旋极化方向的反转,表明氧掺杂紫磷烯有望成为二维自旋场效应晶体管、双极磁性自旋电子学器件、双通道场效应自旋滤通器以及场效应自旋阀的理想候选材料.     

金刚石氮-空位色心的原子自旋声子耦合机理

金刚石氮-空位色心结构因在量子精密测量领域的高灵敏度优势而备受关注.本文引入耦合声子场对氮-空位色心原子自旋进行共振调控,以提高氮-空位色心的自旋跃迁效率.首先,基于波函数和晶格的点阵位移矢量关系,分析了声子与晶格能量交互作用,研究了基于声子共振调控的氮-空位色心的自旋跃迁机理,建立了基于应变诱导的能量转移声子-自旋交互耦合激发模型.其次,基于氮-空位色心晶格振动理论,引入满足布洛赫定理的系数矩阵,建立了不同轴向氮-空位色心第一布里渊区特征区域的声子谱模型.同时,基于德拜模型,考虑热膨胀效应,解析该声子共振系统的声子热平衡性质,并对其比热模型进行研究.最后,基于分子动力学仿真软件CASTEP和密度泛函理论进行第一性原理研究,构建了声子模式下不同轴向氮-空位色心的结构优化模型,并分析了其结构特性、声子特性和热力学特性.研究结果表明,系统声子模式的演化依赖于氮-空位的占位,声子模式强化伴随着热力学熵的降低.含氮-空位色心金刚石的共价键较纯净无缺陷金刚石更弱,热力学性质更不稳定.含氮-空位色心金刚石的声子主共振频段处于THz量级,次共振频率约为[800,1200]MHz.根据次共振频段设计叉指宽度为1.5μm的声表面波共振机构,其中心频率约为930 MHz.在该声子共振调控参数条件下,声子共振调控方法可有效增大氮-空位色心的自旋跃迁概率,实现氮-空位色心原子自旋操控效率的提高.     

Zinc impurities in d-wave superconductors

We study the two-dimensional Hubbard model with nonmagnetic Zn impurities modeled by binary diagonal disorder using quantum Monte Carlo within the dynamical cluster approximation. With increasing Zn content we find a strong suppression of d-wave superconductivity and an enhancement of antiferromagnetic spin correlations. T(c) vanishes linearly with Zn impurity concentration. The spin susceptibility changes from pseudogap to Curie-Weiss-like behavior indicating the existence of free magnetic moments in the Zn doped system. We interpret these results within the resonating-valence-bond picture.     

63Cu NMR evidence for enhanced antiferromagnetic correlations around Zn impurities in YBa2Cu3O6.7

Doping the high- T(c) superconductor YBa2Cu3O6.7 with 1.5% of nonmagnetic Zn impurities in CuO2 planes is shown to produce a considerable broadening of 63Cu NMR spectra, as well as an increase of low-energy magnetic fluctuations detected in 63Cu spin-lattice relaxation measurements. A model-independent analysis demonstrates that these effects are due to the development of staggered magnetic moments on many Cu sites around each Zn and that the Zn-induced moment in the bulk susceptibility might be explained by this staggered magnetization. Several implications of these enhanced antiferromagnetic correlations are discussed.     

States of local moment induced by nonmagnetic impurities in cuprate superconductors

By using a model Hamiltonian with d-wave superconductivity and competing antiferromagnetic (AF) orders, the local staggered magnetization distribution due to nonmagnetic impurities in cuprate superconductors is investigated. We show that the net moment induced by a single impurity corresponds to a local spin with S(z)=0 or 1/2 depending on the strength of the AF interaction U and the impurity scattering strength epsilon. Phase diagram of epsilon versus U for the moment formation is presented. We discuss the connection of this result with the Kondo problem. When two impurities are placed at the nearest neighboring sites, the net moment is always zero, unusually robust to parameter changes. For two neighboring strong impurities, separated by a Cu-ion site, the induced net moment has S(z)=0, 1/2, or 1.     

Quantum impurities and the neutron resonance peak in YBa2Cu3O7: Ni versus Zn

The influence of magnetic (S=1) and nonmagnetic (S=0) impurities on the spin dynamics of an optimally doped high temperature superconductor is compared in YBa2(Cu0.97Ni0.03)3O7 (Tc=80 K) and YBa2(Cu0.99Zn0.01)3O7 (Tc=78 K). In the Ni-substituted system, the magnetic resonance peak (which is observed at Er approximately 40 meV in the pure system) shifts to lower energy with a preserved Er/Tc ratio while the shift is much smaller upon Zn substitution. By contrast Zn, but not Ni, restores significant spin fluctuations around 40 meV in the normal state. These observations are discussed in the light of models proposed for the magnetic resonance peak.     

Spin polarization of the current in a correlated one-dimensional conductor with an impurity

The spin transport as the current flows through an impurity in a one-dimensional conductor is analyzed. The interacting electrons are described in terms of the Luttinger liquid theory. Both the Coulomb and short-range interactions are considered; the latter appears when the gate screens the long-range part of the Coulomb potential. The cases of magnetic and nonmagnetic impurities are considered. It has been revealed that, for a magnetic impurity, the electric current flow induces the generation of the spin current, which has direct and alternating components. At low temperatures and voltages, the current can be completely spin-polarized. For a nonmagnetic impurity, the spin current generation is absent. The spin current flowing though the wire affects the current-voltage characteristic for both magnetic and nonmagnetic impurities. The results have been obtained for a rather strong electron-electron interaction.     

Imaging bond order near nonmagnetic impurities in square-lattice antiferromagnets

We study the textures of generalized "charge densities" (scalar objects invariant under time reversal), in the vicinity of nonmagnetic impurities in square-lattice quantum antiferromagnets, by order parameter field theories. Our central finding is the structure of the vortex in the generalized density wave order parameter centered at the nonmagnetic impurity. Using exact numerical data from quantum Monte Carlo simulations on an antiferromagnetic spin model, we are able to verify the results of our field theoretic study. We extend our phenomenological approach to the period-4 bond-centered density wave found in the underdoped cuprates.     

掺杂三角形硼氮片的锯齿型石墨烯纳米带的磁电子学性质

利用基于密度泛函理论的第一性原理方法,研究了三角形BN片掺杂的锯齿型石墨烯纳米带(ZGNR)的磁电子学特性.研究表明:当处于无磁态时,不同位置掺杂的ZGNR都为金属;当处于铁磁态时,随着杂质位置由纳米带的一边移向另一边时,依次可以实现自旋金属-自旋半金属-自旋半导体的变化过程,且只要不在纳米带的边缘掺杂,掺杂的ZGNR就为自旋半金属;当处于反铁磁态时,在中间区域掺杂的ZGNR都为自旋金属,而在两边缘掺杂的ZGNR没有反铁磁态.掺杂ZGNR的结构稳定,在中间区域掺杂时反铁磁态是基态,而在边缘掺杂时铁磁态为基态.研究结果对于发展基于石墨烯的纳米电子器件具有重要意义.     

Coexistence of f-wave superconductivity, charge order, and spin antiferromagnetism around nonmagnetic impurities in Na0.33CoO2.1.3H2O

To check whether charge dynamics is responsible for the superconductivity in NaxCoO2.yH2O, we investigate local electronic and magnetic structure around nonmagnetic impurities embedded in this material at x=0.33 in the vicinity of charge instability, by using a phenomenological model within the slave-boson framework including competitions among a square root of 3 x square root of 3 charge order, antiferromagnetism, and f-wave superconductivity. Around the repulsive impurities, it is found that both local charge and spin orders are induced. Furthermore, the f-wave pairing order parameter is decreased on one sublattice but increased on another honeycomb sublattice. If the charge dynamics is responsible for the superconductivity, the predicted local electronic and magnetic structure could be observed by the STM and spatial resolved NMR experiments.     

Magnetic response of nonmagnetic impurities in cuprates

A theory of the local magnetic response of a nonmagnetic impurity in a doped antiferromagnet, as relevant to the normal-state in cuprates, is presented. It is based on the assumption of the overdamped collective mode in the bulk system and on the evidence that equal-time spin correlations are only weakly renormalized in the vicinity of the impurity. The theory relates the Kondo-like behavior of the local susceptibility to the anomalous temperature dependence of the bulk magnetic susceptibility.     

Nickel impurity-induced enhancement of the pseudogap of cuprate high-T(c) superconductors

The influence of magnetic Ni and nonmagnetic Zn impurities on the normal-state pseudogap (PG) in the c-axis optical conductivity of (Sm,Nd)Ba(2){Cu(1-y)(Ni,Zn)(y)}(3)O(7-delta) crystals was studied by spectral ellipsometry. We find that these impurities, which strongly suppress superconductivity, have a profoundly different impact on the PG. Zn gives rise to a gradual and inhomogeneous PG suppression while Ni strongly enhances the PG. Our results challenge theories that relate the PG either to precursor superconductivity or to other phases with exotic order parameters, such as flux phase or d-density wave states, that should be suppressed by potential scattering. The apparent difference between magnetic and nonmagnetic impurities instead points towards an important role of magnetic correlations in the PG state.