铁磁/半导体(绝缘体)/铁磁异质结中渡越时间与两铁磁层磁矩夹角变化的关系

在群速度概念的基础上, 研究了自旋极化电子隧穿通过铁磁体/半导体(绝缘体)/铁磁体异质结时, 渡越时间随两端铁磁层中磁矩夹角变化的关系. 研究结果表明: 当中间层为半导体层时, 由于半导体层中的Rashba自旋轨道耦合强度的影响, 自旋向上电子和自旋向下电子的渡越时间差会在两铁磁层相对磁矩夹角为π/2和3π/2附近出现一个极小值. 当中间层为绝缘体层时, 势垒高度的变化会导致不同取向的自旋极化电子渡越时间差的变化, 并当势垒高度超过一临界值时发生翻转. 关键词： 铁磁体/半导体(绝缘体)/铁磁体异质结 Rashba自旋轨道耦合强度 渡越时间 磁矩     

硅团簇自旋电子器件的理论研究

利用过渡金属掺杂的硅基团簇, 构建了一种自旋分子结; 并利用第一性原理方法, 对其电子自旋极化输运性质进行了研究. 计算表明, 通过过渡金属掺杂可以有效地产生自旋极化电流, 磁性金属Fe和非磁性金属Cr和Mn掺杂的体系呈现出较明显的自旋极化透射现象, 但分子结的自旋极化输运能力与团簇孤立状态下的磁矩无一致性.从Sc到Ni的掺杂, 体系的自旋极化透射能力先增大后迅速减小, 在Fe掺杂的Si₁₂团簇中出现最大值. 关键词： 硅团簇 自旋极化输运 密度泛函理论 非平衡格林函数     

Simultaneous reduction in leakage current and enhancement in magnetic moment in BiFeO3 nanofibers via optimized Sn doping

Sn⁴⁺‐doped BiFeO₃ (BFO) nanofibers have been fabricated by sol–gel based electrospinning method with nanofiber diameter in the range of 30–100 nm in the annealed state. The leakage current density dropped by two orders of magnitude in 3% Sn‐doped BFO nanofibers compared to undoped BFO samples. Our density functional theory (DFT) simulation results indicate that Sn⁴⁺ prefers to occupy the Fe³⁺ site in BFO with a formation energy of 1.89 eV. The impurity Sn acts as a shallow donor with a low transition energy level of 41 meV. Furthermore, an enhancement in the saturation magnetization was simultaneously observed for 3% Sn‐doped nanofibers, which correlated well with our theoretical calculations. In other words, by carefully tailoring the degree of Sn doping in BFO nanofibers, we can reduce the leakage current and concurrently enhance the magnetic moment. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Two different emission enhancement of trans-stilbene crystal under high pressure: Different evolution of structure

Mechanoresponsive luminescent(MRL)materials have drawn extensive concern due to their potential applications in mechanical sensors,memory chips,and security inks;especially these possessing high emission efficiency.In this work,we found trans-stilbene crystal exhibited two different pressure-induced emission enhancement(PIEE)behaviors at different pressure areas.The structural characterizations combined with density functional theory calculation indicate that the first emission enhancement was due to the decrease of nonradiation transition by the weaken of energy exchange process between atoms and lattice.And the second emission enhancement was attributed to the strengthen of C-H...C interactions from the non-planarization comformation.The results regarding the mechanoresponsive behavior of trans-stilbene offered a deep insight into PIEE from the structural point of view,which will facilitate the design of and search for high-performance MRL materials.     

g factors of nuclear low-lying states:A covariant description

The g factors and spectroscopic quadrupole moments of low-lying excited states 2+1,…,81+ in 24Mg are studied in a covariant density functional theory.The wave functions are constructed by configuration mixing of axially deformed mean-field states projected on good angular momentum.The mean-field states are obtained from the constraint relativistic point-coupling model plus BCS calculations using the PC-F1 parametrization for the particle-hole channel and a density-independent delta-force for the particle-pa...     

A polarised neutron study of magnetic moment density in Cu2MnAl

A polarised neutron study of the ferromagnetic Heusler alloy Cu₂Mn_0.863Al_1.057 has been made. It has been concluded that the magnetic moment density is primarily situated on the Mn ions. On assigning the Mn-moment value, the observed magnetic form factor is found to be in good agreement with the Mn²⁺ free ion form factor calculated by Watson and Freeman. A slight asphericity has been observed in the moment density. It is estimated that there are about 3% excess 3d-electrons in the Eg states compared to spherical distribution. There is evidence of a very small positive polarisation of the Cu atoms. No appreciable conduction electron polarisation is found.     

First-principle study of geometries, electronic structures and vibrational spectra of neutral and anionic onion-like [As@Ni12@As20］

We present results of first-principle study for both neutral and anionic onion-like [As@Ni₁₂@As₂₀］. The ground-states of singly-charged and doubly-charged anions deviate from ideal I_h symmetrical geometry because of Jahn--Teller effect, whereas the triply-charged singlet and neutral quartet have similar stable geometries of I_h symmetry. The infrared and Raman spectra may provide a way to determine various charge states of this molecule with the same symmetry. Based on our systematical calculations, we suggest additional experimental measurements in order to determine the appropriate functional with great confidence, which should be important in the research for future quantum dot devices.     

First-principles study on the magnetic properties of transition-metal atoms doped (ZnS)12 cluster

A first-principles density functional investigation has been performed to evaluate the structural, electronic, and magnetic properties of (ZnS)₁₂ doped with one or two transition-metal (TM) atoms (Fe, Co, and Ni). Substitutional- and interstitial-doping are considered. The substitutional isomers are found to be most favorable for Fe-doped clusters, while the interstitial isomers are found to be most favorable for Co- and Ni-doped clusters. Magnetic coupling between the TM atoms at the nearest neighbor position is mainly governed by the competition between direct ferromagnetic and antiferromagnetic interactions between two TM atoms via the S atom due to strong p-d hybridization. The coupling is short-ranged. Most importantly, we demonstrate that the Fe and Ni endohedral bi-doped (ZnS)₁₂ clusters favor the ferromagnetic state, which has potential applications in nanoscale quantum devices.     

Spin resonance transport properties of a single Au atom in S–Au–S junction and Au–Au–Au junction

The spin transport properties of S–Au–S junction and Au–Au–Au junction between Au nanowires are investigated with density functional theory and the non-equilibrium Green's function. We mainly focus on the spin resonance transport properties of the center Au atom. The breaking of chemical bonds between anchor atoms and center Au atom significantly influences their spin transmission characteristics. We find the 0.8 eV orbital energy shift between anchor S atoms and the center Au atom can well protect the spin state stored in the S–Au–S junction and efficiently extract its spin state to the current by spin resonance mechanism, while the spin interaction of itinerant electrons and the valence electron of the center Au atom in the Au–Au–Au junction can extract the current spin information into the center Au atom. Fermi energy drift and bias-dependent spin filtering properties of the Au–Au–Au junction may transform information between distance, bias,and electron spin. Those unique properties make them potential candidates for a logical nanocircuit.     

High stability of the goldalloy fullerenes：A density functional theory investigation of M_（12）@Au_（20）（M=Na,Al,Ag,Sc,Y,La,Lu,and Au） clusters

Discovering highly stable metal fullerenes such as the celebrated C 60 is interesting in cluster science as they have potential applications as building blocks in new nanostructures.We here investigated the structural and electronic properties of the fullerenes M 12 @Au 20（M=Na,Al,Ag,Sc,Y,La,Lu,and Au）,using a first-principles investigation with the density functional theory.It is found that these compound clusters possess a similar cage structure to the icosahedral Au 32 fullerene.La 12 @Au 20 is found to be particularly stable among these clusters.The binding energy of La 12 @Au 20 is 3.43 eV per atom,1.05 eV larger than that in Au 32.The highest occupied molecular orbital-lowest unoccupied molecular orbital（HOMO-LUMO） gap of La 12 @Au 20 is only 0.31 eV,suggesting that it should be relatively chemically reactive.     

Magnetic moments of odd-A aluminum isotopes in covariant density functional theory

The ground-state properties, especially the magnetic moments, of odd-A aluminum isotopes have been studied and well reproduced in covariant density functional theory after considering the rotational coupling. The present calculations support the rotational structure in the ground state of odd-A aluminum isotopes, i.e. the ground state 5/2~+ is built on the intrinsic state 5/2[202]. In addition, the contribution from the time-odd fields is also discussed.     

Mn掺杂(ZnSe)12团簇物性研究

采用密度泛函理论研究Mn原子单掺杂和双掺杂（ZnSe）₁₂团簇的结构、电子性质和磁性质.考虑三种掺杂方式：替代掺杂,外掺杂和内掺杂.比较掺杂团簇的稳定性.结果表明：无论是单掺杂还是双掺杂,替代掺杂团簇是最稳定结构.在结构优化的基础上对掺杂团簇进行磁性计算.团簇磁矩主要来自Mn原子3d态的贡献,4s和4p态贡献了一小部分磁矩.由于轨道杂化,相邻的Zn和Se原子上产生少量自旋.研究发现：内双掺杂团簇是铁磁耦合,在纳米量子器件领域有潜在的应用价值.     

Electronic Excitations in Pyrrole: A Test Case for Determination of Chromophores in the Chromogenic Effects of Neurotoxic Hydrocarbons by Time-Dependent Density Functional Theory and Single-Excitation Configuration Interaction Methods

Time-dependent density functional theory (TD-DFT) and single-excitation configuration interaction (CIS) calculations on the electronic excitations in pyrrole have been performed to examine the reliability of these first-principles electronic structure methods in predicting electronic excitation spectraof pyrrole-containing compounds. Both the TD-DFT and CIS calculations led to satisfactory results when compared to available experimental data, particularly for low-lying excited states. The TD-DFT and CIS calculations provide lower and upper limits of the excitation energies, respectively, for low-lying singlet excited states. These results suggest that these methods can be used for the prediction of the excitation spectra, particularly the excitation energies for low-lying excited states, of chromophores responsible for the chromogenic effects of neurotoxic hydrocarbons, which are believed to be substituted pyrroles and their adducts with proteins. As an example of a practical application, the spectrum of the widely used 2,5-dimethylpyrrole has been calculated. It is shown that the 2,5-dimethylpyrrole molecule does not have an absorption in the region of the visible spectrum (400-700 nm), suggesting that the absorption observed at 530 nm and the color of 2,5-dimethylpyrrole is due to another species, probably a product of possible 2,5-dimethylpyrrole autoxidation. This suggests that the conclusions from previously reported experimental studies of biochemical reactions of neurotoxic γ-diketones need to be reexamined in terms of the relationship of chromogenicity to neurotoxicity.     

化合物SmCo5的电子结构、自旋和轨道磁矩及其交换作用分析

用自旋极化的MS-Xα方法研究了稀土-过渡族化合物SmCo5₅的电子态密度、自 旋能级劈裂及原子磁矩.研究结果显示，由于化合物中Sm-Co间的轨道杂化效应，使Sm原子原来的5d00空轨道上占据了少量5d电子.由于Co(3d)-Sm(5d)电子间的直接交换作用，导致了Sm-Co间的磁性交换耦合，这是化合物中形成Sm-Co铁磁性长程序的一个重要原因.在SmCo5_{5化合物中存在6个能级呈现负交换耦合，导致了SmCo55化 关键词： 电子结构 自旋极化 原子磁矩 交换耦合}     

Surface-enhanced Raman spectroscopy of hexabenzobenzene,C24H12, an analogue of a graphene nanostructure

While large scale fabrication of graphene nanoribbons remains a challenge, there exist materials which can be fabricated in quantities such as hexabenzobenzene,HBZB, (C₂₄H₁₂) and which have a two-dimensional (2D) carbon structure similar to graphene nanostructures. Using a 632 nm laser, no Raman spectra could be obtained from the solid material because of a strong luminescence produced by the laser. However, surface-enhanced Raman spectroscopy enabled the measurement of some of the Raman active modes. The G and D modes, which are characteristic fingerprints of a 2D graphene structure, were observed at 1331 and 1600 cm^?1, respectively. Density functional theory at the B3LYP/6-31G^* level was used to calculate the minimum energy structure and the Raman active vibrational frequencies of HBZB. The calculated minimum energy structure was 2D having D_6h symmetry in agreement with the experimental structure in the liquid phase. The calculated frequencies were in good agreement with the measured values.     

一维铁磁链中量子孤波的能级和磁矩

使用Hartree近似和一种简化的准离散多标度方法,研究了具有交换作用和经典磁矩相互作用的一维铁磁链中的量子孤波解. 这种一维铁磁链中不仅存在着运动的量子孤波,也存在着静态的量子孤波(即量子内禀局域模).利用所获得的量子孤波解,进一步研究了量子孤波的能级和由量子孤波所携带的磁矩. 研究表明,量子孤波的能量和磁矩都是量子化的,这些结果为正确理解磁性材料中像磁滞回线的量子台阶等宏观量子特性提供了一条可能的途径.     

Semiclassical Boltzmann theory of spin Hall effects in giant Rashba systems

For the spin Hall effect arising from strong band-structure spin–orbit coupling, a semiclassical Boltzmann theory reasonably addressing the intriguing disorder effect called side-jump has not yet been developed. This paper describes such a theory in which the key ingredient is the spin-current counterpart of the semiclassical side-jump velocity (introduced in the context of the anomalous Hall effect). Applying this theory to spin Hall effects in a two-dimensional electron gas with giant Rashba spin–orbit coupling, largely enhanced spin Hall angle is found in the presence of magnetic impurities when only the lower Rashba band is partially occupied.     

掺杂非晶氧化硅薄膜中三元化合态与电子结构的第一性原理计算

基于密度泛函理论和分子动力学方法,研究了ITO-SiO_x(In,Sn)/n-Si异质结光伏器件中非晶SiO_x层的氧化态和电子结构.计算结果表明:具有钝化隧穿功能的超薄(2 nm)非晶SiO_x层,是由In,Sn,O,Si四种元素相互扩散形成的,其中In,Sn元素在SiO_x网格中以In-O-Si和Sn-O-Si成键态存在,形成了三元化合物.In和Sn的掺杂不仅在SiO_x的带隙中分别引入了E_v+4.60 eV和E_v+4.0 eV两个电子能级,还产生了与In离子相关的浅掺杂受主能级(E_v+0.3 eV).这些量子态一方面使SiO_x的性能得到改善,在n-Si表面形成与反型层相衔接的p-型宽禁带"准半导体",减少了载流子的复合,促进了内建电场的建立.另一方面有效地降低了异质结势垒高度,增强了ITO-SiO_x(In,Sn)/n-Si光伏器件中光生非平衡载流子的传输概率,促进了填充因子的提升(72%).