Coulomb‐enhanced spin–orbit coupling and semiconductor to half‐metal transition under pressure in Sr2CrReO6

Ordered Sr₂CrReO₆ has been synthesized recently. It is measured to be ferrimagnetic semiconductor, in contrary to the previous reports of metallic properties. To solve the discrepancy, we have investigated the compound by using the density functional theory. The semiconducting behavior is reproduced by including the electron correlation and spin–orbit coupling simultaneously. The calculated band gap is 0.22 eV, close to the experimental value of 0.21 eV. A large orbital moment of 0.69µ_B is found for Re, which is caused by the Coulomb‐enhanced spin–orbit coupling. By applying pressure, a semiconductor to half‐metal transition is observed through 5% volume compression.

     

Theoretical explanation of optical absorption spectra and covalent effect of Ni2+ ions in octahedral sites of Ca3Sc2Ge3O12 crystal

The optical absorption spectra (d-d transition bands) and covalent effect of Ni²⁺ ions in octahedral sites of Ca₃Sc₂Ge₃O₁₂ crystal have been investigated by the full energy matrix based on the two spin–orbit coupling parameters model. The bond length of octahedral site is R_i?=?2.19 Å, which can be determined by the cubic crystal-field parameter and optical spectral data. The lattice distortion of the Ni²⁺ center in Ca₃Sc₂Ge₃O₁₂ crystal is also obtained from the calculations. In addition, the result has shown that the covalent effect of Ni²⁺ ion in the octahedral site of Ga₃Sc₂Ge₃O₁₂ is obvious and cannot be ignored. The calculated d-d transition bands agree well with that of the experimental findings, suggesting that the present methods can explain reasonably the optical spectral data and covalent effect of 3d⁸ ions in octahedral lattices.     

基于FPGA的储存环束流轨道联锁系统设计

上海光源储存环束流轨道联锁系统是加速器机器联锁保护系统(MPS)的重要组成部分,针对日常供光和机器研究的需求,需要对束流位置测量系统前各Libera电子学输出的联锁信号进行标记,以区分联锁信号的先后顺序和误报的联锁信号,同时触发所有Libera电子学前锁存逐圈（TBT）数据。新的联锁系统将所有联锁信号通过光纤传输汇总至FPGA数据采集板卡进行甄别,并将该系统集成储存环EPICS控制系统中。实验室测试显示该系统能够能够分辨数十ns范围内模拟的联锁信号,同时输出特定的触发信号至对应的Libera电子学,表明该系统达到设计要求。     

量子计算正三角形腔内的氢负离子光剥离截面

用传统量子力学方法研究了横截面为正三角形的腔内氢负离子光剥离, 得到了光剥离截面随能量变化的解析表达公式. 该公式还给出了剥离截面的阈值行为. 进一步研究发现, 当氢负离子处于正三角形一角附近时, 用量子力学方法得到的结果与氢负离子处于60°角域内时使用闭合轨道理论得到的结果一致.     

二维Sinai台球系统的量子混沌研究

研究了二维Sinai台球系统的经典与量子的对应关系,运用定态展开法和Gutzwiller的周期轨道理论对Sinai台球系统的态密度经傅里叶变换得到的量子长度谱进行分析,并把量子长度谱中峰的位置与其所对应的经典体系的周期轨道长度做对比,发现两者之间存在很好的对应关系.观察到了一些量子态局域在短周期轨道附近形成量子scarred态或量子superscarred态.还研究了同心与非同心Sinai台球系统的能级最近邻间距分布,发现同心Sinai台球系统是近可积的,非同心Sinai台球系统在θ=3π/8下,随两中心间距离的增加,能级最近邻间距分布将由近可积向维格那分布过渡.     

On the growth of meromorphic solutions of the Schwarzian differential equations

We study the properties of meromorphic solutions of the Schwarzian differential equations in the complex plane by using some techniques from the study of the class Wp. We find some upper bounds of the order of meromorphic solutions for some types of the Schwarzian differential equations. We also show that there are no wandering domains nor Baker domains for meromorphic solutions of certain Schwarzian differential equations.     

Countable linear orders with disjoint infinite intervals are mutually orthogonal

Two linear orderings of a same set are perpendicular if the only self-mappings of this set that preserve them both are the identity and the constant mappings. Two linear orderings are orthogonal if they are isomorphic to two perpendicular linear orderings. We show that two countable linear orderings are orthogonal as soon as each one has two disjoint infinite intervals. From this and previously known results it follows in particular that each countably infinite linear ordering is orthogonal to itself.     

Exchange coupling and helical spin order in the triangular lattice antiferromagnet CuCrO₂ using first principles

The magnetic and electronic properties of the geometrically frustrated triangular antiferromagnet CuCrO2 are investigated by first principles through density functional theory calculations within the generalized gradient approximations (GGA)+U scheme. The spin exchange interactions up to the third nearest neighbours in the ab plane as well as the coupling between adjacent layers are calculated to examine the magnetism and spin frustration. It is found that CuCrO2 has a natural two-dimensional characteristic of the magnetic interaction. Using Monte-Carlo simulation, we obtain the Neel temperature to be 29.9 K, which accords well with the experimental value of 24 K. Based on non-collinear magnetic structure calculations, we verify that the incommensurate spiral-spin structure with (110) spiral plane is believable for the magnetic ground state, which is consistent with the experimental observations. Due to intra-layer geometric spin frustration, parallel helical-spin chains arise along the a, b, or a + b directions, each with a screw-rotation angle of about 120°. Our calculations of the density of states show that the spin frustration plays an important role in the change of d-p hybridization, while the spin-orbit coupling has a very limited influence on the electronic structure.     

Organic magnetoresistance and spin diffusion in organic semiconductor thin film devices

We review recent work in the field of organic spintronics, focusing on our own contributions to this field. There are two principle magnetoresistance effects that occur in organic devices. (i) Organic magnetoresistance (OMAR), which occurs in nonmagnetic organic semiconductor devices. For example, in devices made from the prototypical small molecule Alq₃ OMAR reaches values of 10% or more at room temperature. (ii) Organic spin‐valve effects that occur in devices that employ ferromagnetic electrodes for spin‐polarized current injection and detection. We undertake an analysis of these two types of magnetoresistance with the goal of identifying the dominant spin‐scattering mechanism. Analysis of OMAR reveals that hyperfine coupling is the dominant spin‐coupling mechanism. Spin–orbit coupling, on the other hand, is important only in organic semiconductor materials containing heavy atoms. We explore the reasons why spin–orbit coupling is relatively unimportant in hydrocarbon materials. Next, we present a theory for spin diffusion in disordered organic semiconductors based on hyperfine coupling, taking into account a combination of incoherent carrier hopping and coherent spin precession in the random hyperfine magnetic fields. We compare our findings with experimental values for the spin‐diffusion length. Finally, we demonstrate a criterion that allows the determination whether the organic spin‐valves operate in the tunneling or injection regimes. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

表面等离极化激元对电荷输运影响的自洽场理论研究Ⅱ——MIM体系分子轨道场的计算与分析

采用自洽场方法计算MIM体系在电场作用下分子场系数、态密度和局域电子态密度的变化.结果表明，分子场系数分布呈现弦函数形式；随电场增大，能带向深能量延伸并且能级峰间分离的更明显，以及构成电流通道的3d_m群原子轨道交叠态的重叠量增大，提高 了电荷输运的能力.该分析为探讨SPP对电荷输运影响的建立奠定了基础. 关键词： 分子轨道场系数 电流通道 态密度 局域电子态密度