最大亏格、点度和围长

用g(G)和δ(G)分别表示一个图G的围长和顶点最小度. ζ(G)为图G的Betii亏数,主要证明了以下2个结果1)设G为k-边连通简单图,若对G中任意圈C,存在点x∈C满足dG(x)＞|V(G)|/(k-1)2+2)+k-g(G)+2,k=1,2,3,则G是上可嵌入的.且不等式的下界是最好的;2)设G为k-边连通简单图,则ζ(G)≤{max{1,m},k=1,max{1,1/(k-1)m -1}K=2,3 其中m= |V(G)|g(G)-6/g(G)2+(δ(G)-2)g(G)-4'且不等式的上界是可达的.进而得到了最大亏格一个比较好的下界.     

有机自旋电子学

文章介绍了有机半导体同自旋电子学相结合的新学科——有机自旋电子学．着重讨论以下三个方面问题：有机半导体特别是有机共轭聚合物特性及其载流子性质；自旋电子学研究热点；有机自旋电子学研究进展．     

Bias-induced reconstruction of hybrid interface states in magnetic molecular junctions

Based on first-principles calculations, the bias-induced evolutions of hybrid interface states in π-conjugated tricene and in insulating octane magnetic molecular junctions are investigated. Obvious bias-induced splitting and energy shift of the spin-resolved hybrid interface states are observed in the two junctions. The recombination of the shifted hybrid interface states from different interfaces makes the spin polarization around the Fermi energy strongly bias-dependent. The transport calculations demonstrate that in the π -conjugated tricene junction, the bias-dependent hybrid interface states work efficiently for large current, current spin polarization, and distinct tunneling magnetoresistance. But in the insulating octane junction, the spin-dependent transport via the hybrid interface states is inhibited, which is only slightly disturbed by the bias. This work reveals the phenomenon of bias-induced reconstruction of hybrid interface states in molecular spinterface devices, and the underlying role of conjugated molecular orbitals in the transport ability of hybrid interface states.     

The effect of dimerization on the magnetoresistance in organic spin valves

The effect of lattice dimerization on the magnetoresistance (MR) in organic spin valves is investigated based on the Su-Schrieffer-Heeger (SSH) model and the Green's function method. By comparing with the results for a uniform chain, we find that the dimerization of the molecular chain modifies the monotonic dependence of the MR on the bias to an oscillatory one. A sign inversion of the MR is observed when the amplitude of the dimerization is adjusted. The results also show that at a low bias, the MR through a dimerized chain decreases with the increasing bias as well as the increasing chain length, which is consistent with the experimental reports. A further understanding can be achieved by analyzing the electronic states and the spin-dependent transmission spectrum with the parallel and antiparallel magnetization orientations of the two ferromagnetic electrodes.     

有机器件电流自旋极化放大性质研究

基于自旋扩散漂移方程,考虑到电场的影响及有机半导体中特殊的载流子电荷自旋关系, 对一个简单的T型结构有机自旋器件模型进行了理论研究,得出了此有机器件的电流自旋 极化放大率表达式.研究表明,器件中极化子比率、电场和电流密度都会影响器件的电流 自旋极化放大率,通过调节此有机器件的电场和极化子比率可以获得较大的电流自旋 极化放大率.     

肖特基势垒对铁磁/有机半导体结构自旋注入性质的影响

理论研究了铁磁/有机半导体肖特基接触时的电流自旋极化注入,并讨论了电流自旋极化率随界面处肖特基势垒高度、有机半导体层中特殊载流子及其迁移率、界面附近掺杂浓度的变化关系.通过计算发现,寻找在势垒区中载流子迁移率比较大的有机半导体材料对实现有效的自旋注入是必要的;同时还发现,由于铁磁/有机半导体接触而形成的肖特基势垒不利于自旋注入.因此要想实现有效的自旋注入,界面附近必须采用重掺杂来有效减少势垒区的宽度,且势垒的高度要限制在一定的范围内.     

Effect of proportion on rectification in organic co-oligomer spin rectifiers

The rectification behaviours in organic magnetic/nonmagnetic co-oligomer spin rectifiers are investigated theoretically.It is found that both the charge current and the spin current through the device are rectified at the same time.By adjusting the proportion between the magnetic and nonmagnetic components,the threshold voltage and the rectification ratio of the rectifier are modulated.A large rectification ratio is obtained when the two components are equal in length.The intrinsic mechanism is analysed in terms of the asymmetric localization of molecular orbitals under biases.The effect of molecular length on the rectification is also discussed.These results will be helpful in the future design of organic spin diodes.     

The effects of electric and magnetic fields on the current spin polarization and magnetoresistance in a ferromagnetic/organic semiconductor/ferromagnetic（FM/OSC/FM） system

From experimental results of spin polarized injection and transport in organic semiconductors(OSCs),we theoretically study the current spin polarization and magnetoresistance under an electric and a magnetic field in a ferromagnetic/organic semiconductor/ferromagnetic(FM/OSC/FM) sandwich structure according to the spin drift-diffusion theory and Ohm’s law.From the calculations,it is found that the interfacial current spin polarization is enhanced by several orders of magnitude through tuning the magnetic and electric fields by taking into account the specific characteristics of OSC.Furthermore,the effects of the electric and magnetic fields on the magnetoresistance are also discussed in the sandwich structure.     

Spin-excited states and rectification in an organic spin rectifier

Spin-excited states in an asymmetric magnetic organic co-oligomer diode are investigated theoretically. The results demonstrate that the structural asymmetry of the co-oligomer is modulated by the spin-excited states, which is embodied in the wave functions of the eigenstates as well as the spin density wave. By calculating the transport property, a robust spin-current rectification concomitant with a charge-current rectification is observed in all spin-excited states. However, the current through the diode is suppressed distinctly by the spin-excited states, while the rectification ratios may be reduced or enhanced depending on the bias and the excited spins. The intrinsic mechanism is analyzed from the spin-dependent trans- mission combined with the change of molecular eigenstates under bias. Finally, the temperature-induced spin excitation is simulated. Significant rectification behavior is obtained even at room temperature.     

并五苯分子电荷注入导致自旋极化的密度泛函理论研究

用密度泛函理论研究了不带自旋的空穴注入并五苯后体系的自旋相关特性. 电荷注入后并五苯分子中存在自发自旋极化行为. 当注入电荷量达一定程度,分子磁矩随注入电荷量的增加呈线性增长,最大磁矩可达1 μB. 注入电荷和并五苯分子的相互作用导致分子体系结构发生变化,同时电荷密度分布及自旋密度分布也发生了变化. 注入电荷先填充自旋劈裂的碳原子p_z轨道.