双磁性中心内嵌富勒烯Y_2C_2@C_(82)-C_2(1)中的超快自旋动力学行为

自旋翻转和自旋转移是实现基于内嵌富勒体系自旋逻辑功能器件设计的先决条件.本文以双磁性中心内嵌富勒烯Y_2C_2@C8_2-C_2(1)体系为例,采用第一性原理计算方法,结合Λ进程理论模型和自编的遗传算法程序,在该内嵌富勒烯体系中分别实现了亚皮秒时间尺度内的自旋翻转和自旋转移过程.计算结果表明,优化后的内嵌Y_2C_2团簇结构和实验得到的各项数据基本吻合,并且会对外部的C8_2-C_2(1)笼结构产生一定的排斥力,但由于富勒烯笼状结构具有很强的稳定性,所以整个体系仍然保持碳笼结构的完整性.通过对自旋密度分布与激光脉冲作用下自旋期望值演化的具体分析,经由Λ进程的自旋翻转是基于两个Y元素的整体自旋翻转;自旋转移则源自两个磁性中心以及碳笼之间在激光脉冲作用下的自旋密度重新分布.本文结果揭示了Y_2C_2@C8_2-C_2(1)体系中的超快自旋动力学机理,可望为基于实际内嵌富勒烯分子的自旋逻辑功能器件设计提供理论依据.     

线性磁性分子离子中由激光诱导的超快自旋转移

通过由激光诱导的Λ进程,很多分子磁性体系中涉及的退磁、 自旋翻转或自旋转移过程在理论上得以实现.本文针对具有线性构型的磁性分子离子, 应用量子化学从头计算与自编程序相结合的方法,实现了具有线性构型的双磁性中心分子体系 [Fe-O-Co]⁺中基于Λ进程的超快自旋转移,且电子占据的转移率达到90%以上. 本文的理论研究结果表明,采用改变磁场方向的方法来增强体系的磁晶各向异性, 可以避免为提高自旋转移能力而额外增加桥接原子在实际应用中的复杂性, 同时也可明显提高电子占据的转移率.     

Fe(Ⅱ)-N_4S_2自旋翻转单分子磁体的电子输运性质（英文）

由于其具有高自旋和低自旋磁性双稳态特性,单分子磁体是构建分子自旋电子器件最有潜力的候选体系.基于第一性原理计算和非平衡格林函数方法,我们研究了Fe(Ⅱ)-N_4S_2自旋翻转单分子磁体在两个金电极之间的电子结构和输运特性.优化的几何结构参数和计算出来的磁性与实验结果吻合,基于翻转能垒,发现该磁体在可见光范围可实现高低自旋之间的翻转.当磁体处于高自旋态时,其电流在小偏压条件下主要由自旋向下的电子贡献,表现出显著的自旋过滤效应.这些理论研究结果表明此类单分子磁体可用设计分子自旋电子学器件.     

通过边缘修饰在非磁性石墨烯基单分子结中引入自旋的理论研究

在分子自旋电子学中,向非磁性的分子器件中注入自旋引起了广泛关注.在此提出一个新颖的策略,将磁性引入到与两个扶手椅形石墨烯纳米带电极耦合的单个苯分子器件中,即将这两个扶手椅形石墨烯纳米带电极的末端切割成锯齿形边缘的三角形石墨烯.利用第一性原理方法研究了分子结的自旋相关输运性质.结果表明,由于锯齿形边缘的三角形石墨烯向扶手椅形石墨烯纳米带电极和苯分子的自旋转移,导致锯齿形边缘三角形石墨烯的本征磁性减弱.有趣的是,虽然锯齿形边缘三角形石墨烯的本征磁性衰减了,但仍对分子结的自旋输运有显著的贡献.输运计算表明,在自旋平行构型下,可以获得较大的电流自旋极化率.然而,在自旋反平行构型下,电流的自旋极化率发生了反转.器件隧穿磁电阻的正负可以通过偏压来调控.这项工作提出了一个在新型分子自旋电子器件中设计和应用石墨烯纳米带的有趣方法.     

MgO单晶势垒磁性隧道结的第一性原理计算和实验研究

在MgO单晶势垒磁性隧道结中发现的室温高隧穿磁电阻现象,是近些年自旋电子学以及磁性隧道结磁电阻材料研究中的又一重大突破.本文主要评述和介绍2001年以来MgO单晶势垒磁性隧道结第一性原理计算和实验上的重要进展,以及介绍利用Layer-KKR第一性原理计算方法研究的Fe(001)/MgO/Fe、Fe(001)/FeO/MgO/Fe、Fe(001)/Mg/MgO/Fe、Fe(001)/Co/MgO/Co/Fe和Fe(001)[MgO/Fe/MgO/Fe等基于单晶MgO(001)单势垒及双势垒磁性隧道结材料的电子结构和自旋相关输运性质研究的最新进展.这些第一性原理定量计算的结果,不仅从物理上增强了对MgO单晶势垒磁性隧道结的电子结构和自旋相关输运特性的了解,而且对于研究新型室温磁电阻隧道结材料及其在自旋电子学器件中的广泛应用,具有一定的参考价值.     

硅烯双层纳米管自旋劈裂及半金属特性研究

在低维材料体系中寻找半金属,对实现纳米自旋电子器件具有重要的研究意义.基于第一性原理密度泛函理论计算方法,研究了AB堆栈的双层硅烯结构及其自旋极化的电子结构间的映射关系,发现其导带底和价带顶都具有负的变形势.基于此,我们预测硅烯双层在弯曲应力作用下,原本简并的空间自旋分布对称性打破,其自旋简并的电子态会出现自旋劈裂,因此双层硅烯纳米管会出现我们预期的半金属性.计算结果表明,AB堆栈结构的硅烯双层纳米管(55, 0)出现了半金属态,并且具有较好的磁稳定性.该结果对低维材料体系实现半金属性提供理论借鉴.     

用外磁场控制电流感应磁化翻转效应中的临界电流方法

应用基于磁动力学方程的宏观唯象模型,研究了弱外磁场下纳米尺度赝自旋阀结构的电流感应磁化翻转效应.在统一考虑铁磁/非磁界面的自旋相关散射以及铁磁层中的自旋积累和弛豫过程后,给出了赝自旋阀结构在弱外磁场下的磁化翻转条件和临界电流.对该效应的数值计算解释了弱外磁场下赝自旋阀结构的电阻-电流回线的偏移,并给出了用外磁场控制电流感应磁化翻转效应中的临界电流方法. 关键词： 电流感应磁化翻转 外磁场 临界电流 赝自旋阀     

石墨烯纳米片大自旋特性第一性原理研究

通过基于密度泛函理论的全电子数值轨道第一性原理电子结构计算,研究了各种形状有限石墨烯片段(石墨烯纳米片, GNF)的磁特性,证明GNF的自旋磁有序来源于由其形状决定的π键拓扑挫折(topological frustration)作用.锯齿形边缘的三角形GNF的净自旋不为零,如同一个人造铁磁性原子团,总自旋随尺度线性增加.根据拓扑挫折原理,可以在GNF中引入较大的净自旋和独特的自旋分布,如由三角形GNF单元构成的复杂分形结构,总自旋随分形级数呈指数上升.通过刻蚀技术制作具有一定拓扑结构的GNF可以实现可控自旋电子纳米材料和器件应用.     

垂直自由层倾斜极化层自旋阀结构中的磁矩翻转和进动

在理论上研究了垂直自由层和倾斜极化层自旋阀结构中自旋转移矩驱动的磁矩翻转和进动.通过线性展开包括自旋转移矩项的Landau-Lifshitz-Gilbert方程并使用稳定性分析方法,得到了包括准平行稳定态、准反平行稳定态、伸出膜面进动态以及双稳态的磁性状态相图.发现通过调节电流密度和外磁场的大小可以实现磁矩从稳定态到进动态之间的转化以及在两个稳定态之间的翻转.翻转电流随外磁场的增加而增加,并且受自旋极化方向的影响.当自旋极化方向和自由层易磁化轴方向平行时,翻转电流最小;当自旋极化方向和自由层易磁化轴方向垂直时,翻转电流最大.通过数值求解微分方程,给出了不同磁性状态磁矩随时间的演化轨迹并验证了相图的正确性.     

V,Cr,Mn掺杂MoS2磁性的第一性原理研究

基于第一性原理的自旋极化密度泛函理论分别研究了过渡金属V, Cr, Mn掺杂单层MoS₂的电子结构、 磁性和稳定性. 结果表明: V和Mn单掺杂均能产生一定的磁矩, 而磁矩主要集中在掺杂的过渡金属原子上, Cr单掺杂时体系不显示磁性. 进一步讨论双原子掺杂MoS₂ 体系中掺杂原子之间的磁耦合作用发现, Mn掺杂的体系在室温下显示出稳定的铁磁性, 而V掺杂则表现出非自旋极化基态. 形成能的计算表明Mn掺杂的MoS₂体系相对V和Cr 掺杂结构更稳定. 由于Mn掺杂的MoS₂ 不仅在室温下可以获得比较好的铁磁性而且其稳定性很高, 有望在自旋电子器件方面发挥重要的作用. 关键词： 2')" href="#">单层MoS₂ 掺杂 铁磁态 第一性原理     

Design of a pulsed spatial neutron magnetic spin resonator

It is well known that upon passage through a spatially alternating transverse magnetic field, produced by a meander-shaped conducting foil, in its rest frame each neutron creates its individual frequency which depends on its velocity and the period of the meander. A resonant spin flip process takes place, if this frequency equals the Larmor frequency determined by a homogeneous vertical field. Clearly, this effect can be used to monochromatise a polarised neutron beam. Here we propose a novel design of such a magnetic resonator consisting of a sequence of separate compact modules, which provide high homogeneity of the transversal field oscillations and allow rapid beam chopping since they meet the specifications of fast electronic switching. The wavelength resolution of this resonator device can be changed in an instant and likewise an arbitrary amplitude modulation of the transversal field can be established, which is required for an efficient suppression of subsidiary maxima of the wavelength-dependent spin flip probability.     

Strain-modulated ultrafast magneto-optic dynamics of graphene nanoflakes decorated with transition-metal atoms

We perform first-principles calculations and coherent laser-matter interaction analyses to investigate the laser-induced ultrafast spin flip on graphene nanoflakes(GNFs) with transition metal elements attached on the boundary [TMGNFs(TM = Fe, Co, Ni)]. It is shown that the spin-flip process on TMGNFs is highly influenced by the involved element species and the position attached to the nanoflakes. Furthermore, taking NiGNF as an example, the first-principles tensile test predicts that the variation of the C–Ni bond length plays an important role in the spin density distribution, especially for the low-lying magnetic states, and can therefore dominate the spin-flip processes. The fastest spin-flip scenario is achieved within 80 fs in a NiGNF structure under 10% tensile strain along the C–Ni bond. The local deformation modulation of spin flip provides the precursory guidance for further study of ultrafast magnetization control in GNFs, which could lead to potential applications in future integrated straintronic devices.     

基于冷中子谱的紧凑型中子自旋倒相器设计

为节省极化中子散射谱仪传输光路的空间,实现特定冷中子谱的极化中子高效率自旋翻转,使用在空间上自然衰减的前端多层膜极化器静磁场作为中子自旋倒相器的导向磁场,在空间上形成了紧凑型冷中子自旋倒相器设计模型。介绍了实际模型物理参数的计算方法。对前端极化器静磁场在空间上的自然衰减进行了实验测试,根据测试结果及拟使用冷中子波段,针对设计的紧凑型中子自旋倒相器的相关参数进行了优化计算。模拟了极化中子在实际复合磁场中的自旋翻转图像,计算了自旋倒相器的翻转效率。对设计的紧凑型中子自旋倒相器进行了翻转效率物理实验测试,测试结果表明：设计的中子自旋倒相器翻转效率可在99.2%以上,达到了预期设计指标,可用于极化冷中子散射谱仪。     

Neutrino flavor conversion in random magnetic fields

If massive neutrinos possess magnetic moments, a magnetic field can cause a spin flip. In the case of Dirac neutrinos the spin flip converts an active neutrino into a sterile one and vice versa. By constrast, if neutrinos are Majorana particles, a spin flip converts them to a neutrino of a different flavor. We examine the behavior of neutrinos in a random magnetic field as it occurs, for instance, in certain astronomical objects, such as an active galactic nucleus. Both Dirac and Majorana neutrinos behave ergodically: independently of their initial density matrix, they tend towards an equipartition of the helicity states. As a result, about half of the Dirac neutrinos produced becomes sterile. For Majorana neutrinos, there will be an approximate equipartition of flavors, independently of the production mechanism.     

Stabilization of the electron-nuclear spin orientation in quantum dots by the nuclear quadrupole interaction

The nuclear quadrupole interaction eliminates the restrictions imposed by hyperfine interaction on the spin coherence of an electron and nuclei in a quantum dot. The strain-induced nuclear quadrupole interaction suppresses the nuclear spin flip and makes possible the zero-field dynamic nuclear polarization in self-organized InP/InGaP quantum dots. The direction of the effective nuclear magnetic field is fixed in space, thus quenching the magnetic depolarization of the electron spin in the quantum dot. The quadrupole interaction suppresses the zero-field electron spin decoherence also for the case of nonpolarized nuclei. These results provide a new vision of the role of the nuclear quadrupole interaction in nanostructures: it elongates the spin memory of the electron-nuclear system.     

Manipulating magnetic anisotropy and ultrafast spin dynamics of magnetic nanostructures

We present our extensive research into magnetic anisotropy. We tuned the terrace width of Si(111) substrate by a novel method: varying the direction of heating current and consequently manipulating the magnetic anisotropy of magnetic structures on the stepped substrate by decorating its atomic steps. Laser-induced ultrafast demagnetization of a Co Fe B/Mg O/Co Fe B magnetic tunneling junction was explored by the time-resolved magneto-optical Kerr effect(TRMOKE) for both the parallel state(P state) and the antiparallel state(AP state) of the magnetizations between two magnetic layers. It was observed that the demagnetization time is shorter and the magnitude of demagnetization is larger in the AP state than those in the P state. These behaviors are attributed to the ultrafast spin transfer between two Co Fe B layers via the tunneling of hot electrons through the Mg O barrier. Our observation indicates that ultrafast demagnetization can be engineered by the hot electron tunneling current. This opens the door to manipulate the ultrafast spin current in magnetic tunneling junctions. Furthermore, an all-optical TR-MOKE technique provides the flexibility for exploring the nonlinear magnetization dynamics in ferromagnetic materials, especially with metallic materials.     

Magnetic properties of the charge ordered Nd0.75Na0.25MnO3

Nd_0.75Na_0.25MnO₃ polycrystalline ceramic is prepared via sol-gel process and its magnetic properties and electron spin resonance (ESR) spectra have been investigated experimentally. As the compound is cooled from room temperature, a charge-ordered state first develops below 170 K. A high magnetic field melts the charge ordered state and stabilizes a ferromagnetic (FM) state below 170 K. A field induced transition, analogous to a spin flip transition, is observed between 40 and 170 K. The critical temperature for spin flip increases with increasing temperature. Below 130 K, the compound tends to be intrinsically inhomogeneous, i.e. FM clusters and paramagnetic domains coexist in this system at least, which is confirmed by ESR measurements. When the external magnetic field is zero, long range FM interaction is not developed in this system; however, a tendency of re-entrant FM transition is observed in this compound.     

Delay of Spatial Quantum Correlations in Magnetic Nanostructures

Simultaneous quantum correlations between two spins in magnetic nanostructures are considered in the model of a linear chain of a finite number of atoms with exchange interaction between electron spins of neighboring atoms in the framework of the Heisenberg ferromagnetism theory. We assume that in the initial state, the spins of all chain atoms except the first two are oriented along the same direction. The spins of the first two atoms are flipped. Due to the exchange interaction, this initial state generates a spin flip wave along the chain. The expressions obtained for nonstationary quantum amplitudes of the flip probability waves for an even number of spins can be used for calculating quantum correlations between two spins separated by a large distance in a chain. Numerical calculations of the spin correlator reveal that the correlation between two spins in the chain occurs with a delay on the order of the time of propagation of the exchange interaction along the spin chain. After the delay, the spin correlation amplitude abruptly increases followed by subsequent oscillatory temporal behavior.