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.     

Spin Dynamics in Ferromagnet/10-nm-Thick N-Type GaAs Quantum Well Junctions

Spin dynamics in several different types of ferromagnetic metal(FM)/10-nm-thick n-type GaAs quantum well(QW) junctions is studied by means of time-resolved Kerr rotation measurements. Compared with the MnGa/insitu doped 10-nm-thick n-type GaAs QW junction, the spin lifetime of the MnGa/modulation-doped 10-nm-thick n-type GaAs QW junction is shorter by a factor of 5,consistent with the D'yakonov-Pcrel' spin relaxation mechanism. Meanwhile, compared with the spin lifetime of the MnAs/in-situ doped 10-nm-thick n-type GaAs QW junction, the MnGa/in-situ doped 10-nm-thick n-type GaAs QW junction is of a spin lifetime longer by a factor of 4.2. The later observation is well explained by the Rashba effect in the presence of structure inversion asymmetry, which acts directly on photo-excited eleetron spins. We demonstrate that MnGa-like FM/in-situ doped 10-nm-thick n-type GaAs QW junctions, which possess relatively low interfacial potential barriers, are able to provide long spin lifetimes.     

Characterizing a high spin magnetic impurity via Andreev reflection spectroscopy

The ground state properties of a high spin magnetic impurity and its interaction with an electronic spin are probed via Andreev reflection. We see that through the charge and spin conductance one can effectively estimate the interaction strength, the ground state spin and magnetic moment of any high spin magnetic impurity. We show how a high spin magnetic impurity at the junction between a normal metal and superconductor can contribute to superconducting spintronics applications. Particularly, while spin conductance is absent below the gap for Ferromagnet-Insulator-Superconductor junctions we show that in the case of a Normal metal-High spin magnetic impurity-Normal Metal-Insulator-Superconductor (NMNIS) junction it is present. Further, it is seen that pure spin conduction can exist without any accompanying charge conduction in the NMNIS junction.     

Graphene-Based Normal/Ferromagnetic/Normal Junction as a Polarizer

Scattering matrix formalism is employed to calculate the conductance in a graphene-based N/F/N/F/N junction in the ballistic regime. The manipulation of spin transport for any number of N/F junctions is investigated by both the electrode gate and magnetic barriers. Kronig-Penney model is applied to consider the effects of barriers on spin transport in graphene. By considering a sequence of N/F junctions we have proposed that N/F/N junction could act like a polarizer. In this way, unpolarized charge carriers while traversing through the consecutive N/F/N junctions turn into polarized charge carriers.     

Spin-resolved edge states transport in a normal/ferromagnetic/normal topological insulator junction: The role of interface

The spin-resolved edge states transport in a normal/ferromagnetic/normal topological insulator (TI) junction is investigated numerically. It is shown that the transport properties of the hybrid junction strongly depend on the interface shape. For the junction with two sharp interfaces, a nonzero spin conductance can be generated besides the spin-split energy windows. Moreover, the axial symmetries of the in-plane spin conductance amplitude are broken. The underlying physics is attributed to the sharp-interface-induced quantum interference effect. However, for the hybrid junction with two smooth interfaces, a non-zero spin conductance can only be achieved in the spin-split energy windows. Further, the axial symmetries of the in-plane spin conductance amplitude recover. These findings may not only benefit to further apprehend the spin-dependent edge states transport in the hybrid TI junctions but also provide some theoretical bases to the application of the topological spintronics devices.     

Spin-polarized transport in inhomogeneous magnetic semiconductors: theory of magnetic/nonmagnetic p-n junctions

A theory of spin-polarized transport in inhomogeneous magnetic semiconductors is developed and applied to magnetic/nonmagnetic p-n junctions. Several phenomena with possible spintronic applications are predicted, including spin-voltaic effect, spin valve effect, exponential and giant magnetoresistance. It is demonstrated that only nonequilibrium spin can be injected across the space-charge region of a p-n junction, so that there is no spin injection (or extraction) at low bias.     

Spin-relaxation and magnetoresistance in FM/SC/FM tunnel junctions

The effect of spin relaxation on tunnel magnetoresistance (TMR) in a ferromagnet/superconductor/ferromagnet (FM/SC/FM) double tunnel junction is theoretically studied. The spin accumulation in SC is determined by balancing of the spin-injection rate and the spin-relaxation rate. In the superconducting state, the spin-relaxation time τ_s becomes longer with decreasing temperature, resulting in a rapid increase of TMR. The TMR of FM/SC/FM junctions provides a useful probe to extract information about spin-relaxation in superconductors.     

An approach to measure electromechanical properties of atomic and molecular junctions

We describe a new setup for simultaneous measurements of force and current in conductive nanocontacts in a liquid environment with a high sampling rate and resolution. A lab-built current-to-voltage converter allows measurements of the current over seven orders of magnitude. As examples, we studied conductances and mechanical forces upon formation and breaking of gold atomic contacts and of two molecular junctions containing 1,2-di(4-pyridyl)ethyne (M1) and 1,4-di(4-pyridyl)buta-1,3-diyne (M2). We found that the forces required to deform or break gold atomic contacts depend critically on the surrounding medium. Further, they show non-linear behaviour in dependence of the number N of gold atoms detached. The electromechanical properties of the two types of molecular junctions upon stretching were analysed by correlating breaking forces with simultaneously measured junction conductances. A rather complex behaviour in a wide range of forces was discovered. Comparison of the current-probe atomic force microscopy experiments on the rupture of molecular junctions with STM-based break junction experiments enables the assignment of breaking forces of molecular junctions to the corresponding junction conductances.     

Electrostatic spin crossover in a molecular junction of a single-molecule magnet Fe{2}

Spin crossover by means of an electric bias is investigated by spin-polarized density-functional theory calculations combined with the Keldysh nonequilibrium Green's technique in a molecular junction, where an individual single-molecule magnet Fe{2}(acpybutO)(O{2}CMe)(NCS){2} is sandwiched between two infinite Au(100) nanoelectrodes. Our study demonstrates that the spin crossover, based on the Stark effect, is achieved in this molecular junction under an electric bias but not in the isolated molecule under external electric fields. The main reason is that the polarizability of the molecular junction has an opposite sign to that of the isolated molecule, and thus from the Stark effect the condition for the spin crossover in the molecular junction is contrary to that in the isolated molecule.     

Josephson and quasiparticle currents in tunneling junctions between partially dielectrized (partially gapped) superconductors with spin density waves

The current-voltage characteristics (CVC) are calculated for the Josephson, interference, and quasiparticle components of the current through a tunneling junction formed by two superconductors with spin density waves (SDW). The treatment is based on the model of partial dielectrization (gapping) of the Fermi surface and the assumption of pinning of the spin density waves. The following particular cases are studied in detail: asymmetric SDW superconductor-ordinary superconductor junctions and symmetric junctions between two identical SDW superconductors. The positions and nature of the singularities in the CVC are determined. For a symmetric contact the possibility of the existence of asymmetric CVC’s is predicted. The calculations are in qualitative agreement with the experimentally observed behavior of the CVC’s of tunneling junctions and microcontacts containing the SDW superconductor with heavy fermions URu₂Si₂. Fiz. Tverd. Tela (St. Petersburg) 41, 1743–1749 (October 1999)     

碳纳米管Y形分子结的热导率与热整流现象

基于碳纳米管Y形分子结的结构重构, 通过非平衡分子动力学方法和量子修正, 模拟分析了Y形分子结的热导率和热整流现象. 研究表明: 相对单根完整碳管, Y形分子结在不同温度下导致热导率大约12%–85%的下降; Y结主干向分支方向的导热能力强于分支向主干方向的导热能力; Y结降低热导率的作用随着温度的升高逐渐减小; Y结的热整流效果随着温度的上升先减弱后增强. 关键词： 碳纳米管 热导率 热整流     

Effect of crystallographic orientations on transport properties of methylthiol-terminated permethyloligosilane molecular junction

The understanding of the influence of electrode characteristics on charge transport is essential in the field of molecular electronics. In this work, we investigate the electronic transport properties of molecular junctions comprising methylthiol-terminated permethyloligosilanes and face-centered crystal Au/Ag electrodes with crystallographic orientations of (111) and (100), based on the ab initio quantum transport simulations. The calculations reveal that the molecular junction conductance is dominated by the electronic coupling between two interfacial metal-S bonding states, which can be tuned by varying the molecular length, metal material of the electrodes, and crystallographic orientation. As the permethyloligosilane backbone elongates, although the σ conjugation increases, the decreasing of coupling induced by the increasing number of central Si atoms reduces the junction conductance. The molecular junction conductance of methylthiol-terminated permethyloligosilanes with Au electrodes is higher than that with Ag electrodes with a crystallographic orientation of (111). However, the conductance trend is reversed when the electrode crystallographic orientation varies from (111) to (100), which can be ascribed to the reversal of interfacial coupling between two metal-S interfacial states. These findings are conducive to elucidating the mechanism of molecular junctions and improving the transport properties of molecular devices by adjusting the electrode characteristics.     

Highly conductive molecular junctions based on direct binding of benzene to platinum electrodes

Highly conductive molecular junctions were formed by direct binding of benzene molecules between two Pt electrodes. Measurements of conductance, isotopic shift in inelastic spectroscopy, and shot noise compared with calculations provide indications for a stable molecular junction where the benzene molecule is preserved intact and bonded to the Pt leads via carbon atoms. The junction has a conductance comparable to that for metallic atomic junctions (around 0.1-1G0), where the conductance and the number of transmission channels are controlled by the molecule's orientation at different interelectrode distances.     

Spin dependent Andreev reflection in ferromagnetic semiconductor/d-wave superconductor ballistic junction

The Andreev reflection (AR) probability and transmission of quasiparticles in ferromagnetic semiconductor/d-wave superconductor (FS/DS) ballistic junctions are studied based on an extended Blonder–Tinkham–Klapwijk (BTK) theory. It is shown that the dependence of AR probability and pair potential on the spin orientation of incident quasiparticles for the heavy holes is much different from that for light holes due to the different mismatches in the effective mass and Fermi velocity between FS and DS. The junction conductance is dominated by the quasiparticles which undergo AR processes with the largest probability, and this provides a method for measuring the spin polarization in FS.     

Electronic Transport in Molecular Junction Based on C20 Cages

Choosing closed-ended armchair （5, 5） single-wall carbon nanotubes （CCNTs） as electrodes, we investigate the electron transport properties across an all-carbon molecular junction consisting of C20 molecules suspended between two semi-infinite carbon nanotubes. It is shown that the conductances are quite sensitive to the number of C20 molecules between electrodes for both configuration CF1 and double-bonded models： the conductances of C20 dimers are markedly smaller than those of monomers. The physics is that incident electrons easily pass the C20 molecules and are predominantly scattered at the C20-C20 junctions. Moreover, we study the doping effect of such molecular junction by doping nitrogen atoms substitutionally. The bonding property of the molecular junction with configuration CF1 has been analysed by calculating the Mulliken atomic charges. Our results have revealed that the C atoms in N-doped junctions are more ionic than those in pure-carbon ones, leading to the fact that N-doped junctions have relatively large conductance.     

Spin-transfer torque in tunnel junctions with ferromagnetic layer of finite thickness

Two components of the spin torque exerted on a free ferromagnetic layer of finite thickness and a half-infinite ferromagnetic electrode in single tunnel junctions have been calculated in the spin-polarized free-electron-like one-band model. It has been found that the torque oscillates with the thickness of ferromagnetic layer and can be enhanced in the junction with the special layer thickness. The bias dependence of torque components also significantly changes with layer thickness. It is non-symmetric for the normal torque, in contrast to the symmetric junctions with two identical half-infinite ferromagnetic electrodes. The asymmetry of the bias dependence of the normal component of the torque can be also observed in the junctions with different spin splitting of the electron bands in the ferromagnetic electrodes.     

Spin-polarized transport in a normal/ferromagnetic/normal zigzag graphene nanoribbon junction

We investigate the spin-dependent electron transport in single and double normal/ferromagnetic/normal zigzag graphene nanoribbon (NG/FG/NG) junctions. The ferromagnetism in the FG region originates from the spontaneous magnetization of the zigzag graphene nanoribbon. It is shown that when the zigzag-chain number of the ribbon is even and only a single transverse mode is actived, the single NG/FG/NG junction can act as a spin polarizer and/or a spin analyzer because of the valley selection rule and the spin-exchange field in the FG, while the double NG/FG/NG/FG/NG junction exhibits a quantum switching effect, in which the on and the off states switch rapidly by varying the cross angle between two FG magnetizations. Our findings may shed light on the application of magnetized graphene nanoribbons to spintronics devices.     

Negative spin polarization of Fe3O4 in magnetite/manganite-based junctions

Epitaxial oxide trilayer junctions composed of magnetite (Fe3O4) and doped manganite (La0.7Sr0.3MnO3) exhibit inverse magnetoresistance as large as -25% in fields of 4 kOe. The inverse magnetoresistance confirms the theoretically predicted negative spin polarization of Fe3O4. Transport through the barrier can be understood in terms of hopping transport through localized states that preserve electron spin information. The junction magnetoresistance versus temperature curve exhibits a peak around 60 K that is explained in terms of the paramagnetic to ferrimagnetic transition of the CoCr2O4 barrier.     

Theoretical design of single-molecule NOR and XNOR logic gates by using transition metal dibenzotetraaza[14]annulenes

The idea of replacing traditional silicon-based electronic components with the ones assembled by organic molecules to further scale down the electric circuits has been attracting extensive research focuses. Among the molecularly assembled components, the design of molecular logic gates with simple structure and high Boolean computing speed remains a great challenge. Here, by using the state-of-the-art nonequilibrium Green's function theory in conjugation with first-principles method, the spin transport properties of single-molecule junctions comprised of two serially connected transition metal dibenzotetraaza[14]annulenes(TM(DBTAA), TM = Fe, Co) sandwiched between two single-walled carbon nanotube electrodes are theoretically investigated. The numerical results show a close dependence of the spin-resolved current-voltage characteristics on spin configurations between the left and right molecular kernels and the kind of TM atom in TM(DBTAA)molecule. By taking advantage of spin degree of freedom of electrons, NOR or XNOR Boolean logic gates can be realized in Fe(DBTAA) and Co(DBTAA) junctions depending on the definitions of input and output signals. This work proposes a new kind of molecular logic gates and hence is helpful for further miniaturization of the electric circuits.     

Negative differential resistance in a molecular junction of carbon nanotube and benzene

We propose a novel molecular junction with single-walled carbon nanotubes as electrodes bridged by a benzene molecule, in which the electrodes are saturated by different terminations (C-, H- and N-). It is found that the different terminations at the carbon nanotube ends strongly affect the electronic transport properties of the junction. The current-voltage (I-V) curve of the N-terminated carbon nanotube junction shows a more striking nonlinear feature than that of the C- and H-terminated junctions at smal...