Inelastic effect of electron–phonon interactions in tunnelling magnetoresistance of a single metallofullerene

The effects of elastic and inelastic electron–phonon interactions on current–voltage characteristic and tunnelling magnetoresistance (TMR) of Li@C₅₉X (X = N, B) molecule that is coupled to two ferromagnetic electrodes was investigated using the non-equilibrium Green's function (NEGF) method. Our results by taking also into consideration spin degrees of freedom (excluding spin-mixing effects) indicate that the presence of inelastic electron–phonon interaction polaron formation increases current and shifts the TMR behaviour to higher values. Also, an increase of two orders of magnitude observed in current for Li@C₅₉B compared to C₆₀.     

Effect of inelastic electron-phonon interaction on tunneling magnetoresistance through ferromagnetic-organic molecule-ferromagnetic junction

We have studied the effect of inelastic electron-phonon interaction on the spin-dependent transport properties of a molecule, trans-polyacetylene (trans-PA), as a molecular bridge sandwiched between two ferromagnetic (FM) electrodes. The work is based on a tight-binding Hamiltonian model within the framework of a generalized Green’s function technique and relies on the Landauer-Büttiker formalism as the basis for studying the current-voltage characteristic of this system. We use the wide-band approximation for FM electrodes. It is shown that due to inelastic interactions, the spin currents increase in a finite value of voltage and tunnel magnetoresistance (TMR) decreases compared with TMR obtained in the absence of phonons.     

磁性隧道结中的量子相干输运研究

采用散射矩阵的方法研究了铁磁/绝缘层/半导体/绝缘层/铁磁(FM/I/SM/I/FM)磁性双隧道结的量子相干输运特性.研究发现当隧穿电子平均自由程(l_p)和中间层半导体厚度(L)可比拟时双结隧道磁阻(TMR)将随L的变化产生量子振荡,当l_p远大于L时振荡拐点处出现cut-off波矢,分析表明cut-off波矢主要是来自于隧道结两边的铁磁和半导体层隧穿电子动量波矢的高度不匹配性,随着L关键词： cut-off 波矢 量子相干 振荡 隧道磁阻     

Modeling transport through single-molecule junctions

Non-equilibrium Green's functions (NEGF) formalism combined with extended Hückel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. The analyzed molecular complex is composed of the asymmetric 1,4-Bis((2′-para-mercaptophenyl)-ethinyl)-2-acetyl-amino-5-nitrobenzene molecule symmetrically coupled to two gold electrodes. Owing to this model, the accurate values of the current flowing through such junctions can be obtained by utilizing basic fundamentals and coherently deriving model parameters. Furthermore, the influence of the charging effect on the transport characteristics is emphasized. In particular, charging-induced reduction of conductance gap, charging-induced rectification effect and charging-generated negative value of the second derivative of the current with respect to voltage are observed and examined for the molecular complex.     

单硫醇分子结的几何结构和电输运性质:压力效应与末端基团效应

利用杂化密度泛函理论,研究了以甲基、醇基、羧基为末端基团的烷烃硫醇分子与金电极形成分子结的过程,得到了分子结的几何结构与外加压力的关系. 并在此基础上,利用弹性散射格林函数方法研究了烷烃硫醇分子的电输运性质. 研究结果表明,对于C₁₁S分子来说,当两电极距离大于2.1 nm时,该分子结断裂;对于C₁₁SOH和C₁₀SCOOH来说,相应的分子结断裂的电极距离基本相同(2.15 nm). 在相同的外加压力(4.0 nN)下,C_{11关键词： 压力 末端基团 烷烃硫醇分子 电输运性质}     

Size effect of spin-polarized transport in FM/Single-walled carbon nanotube/FM junctions

We investigated theoretically in detail the size effect of spin-polarized transport in FM/Single-walled carbon nanotube/FM junctions (FM/SWCNT/FM) consisting of the achiral types of tubes: armchair tubes and zigzag tubes. The results show that the spin-polarized transport has different oscillation behaviors with the junction?s size in these two junctions. And the effect of tunnel magnetoresistance (TMR) in zigzag tube is stronger than that in armchair tubes. For all zigzag tubes when the size exceeds a limit the size effect on TMR disappears and TMR value reaches one maximum 20%. Furthermore, for each family of zigzag tubes, this limit of size increases with increasing tube?s radius. For short zigzag tubes the TMR can be negative at some special sizes. And the negative TMR value can reach −12%$-12\text{\%}$ at the angle π. Finally, except for the zero angel, the obtained results show that for all zigzag tubes the extremum of TMR is at the angle π  . For all armchair tubes, the TMR value has one oscillation of small amplitude with the increase of angle and it has two extrema: the maximum at π/2$\pi /2$ and the minimum at π, respectively.     

Density functional theory study of hydrogen storage on Ni-doped C59X (X = B,N) heterofullerene

ABSTRACT

Hydrogen storage reactions on Ni ? C₅₉X(X = B, N) heterofullerene are investigated by using the state-of-the-art density functional theory calculations. The Ni atom prefers to bind at the bridge site between two hexagonal rings, and can bind up to five hydrogen molecules with average adsorption energies of (?0.94, ?0.48, ?0.33, ?0.25 and ?0.20 eV) per hydrogen molecule for Ni ? C₅₉B, while (?1.20, ?0.60, ?0.41, ?0.28 and ?0.23 eV) per hydrogen molecule for Ni ? C₅₉N. With no metal clustering, the system gravimetric capacities are expected to be as large as 10.87 and 10.85 wt % for 5H₂NiC₅₉B?and 5H₂NiC₅₉N, respectively. While the desorption activation barriers of the complexes 1H₂ + C₅₉X?(X = B, N)?are outside the Department of Energy domain (?0.2 to ?0.6 eV), the desorption activation barriers of the complexes nH₂ + C₅₉X(X = B, N)(n = 2 ? 5) are inside this domain. The hydrogen storage of the irreversible 1H₂ + NiC₅₉X?(X = B, N) and reversible 2H₂ + NiC₅₉X?(X = B, N) interactions is characterised in terms of density of states and projected densities of states, pairwise and non-pairwise additivity, infrared, Raman, electrophilicity and molecular electrostatic potentials.     

Influence of soliton distributions on the spin-dependent electronic transport through polyacetylene molecule

In this paper, a detailed numerical study of the role of selected soliton distributions on the spin-dependent transport through trans-polyacetylene (PA) molecule is presented. The molecule is attached symmetrically to magnetic semi-infinite three-dimensional electrodes. Based on Su– Schrieffer–Heeger (SSH) Hamiltonian and using a generalized Green’s function formalism, we calculate the spin-dependent currents, the electronic transmission and tunnelling magnetoresistance (TMR). We found that the presence of a uniform distribution of the soliton centres along the molecular chain reduced the size of the band gap of trans-PA molecule. Moreover, a sublattice of the correlated solitons as binary clusters, which are randomly distributed along the chain, can induce extended electronic states in the band gap of the molecule. In this case, the band gap of the molecule is suppressed and at lower voltages, the TMR bandwidth is narrowed. The current–voltage characteristic then shows an ohmic-like behaviour.     

Effect of tetragonal lattice distortion of Co<Subscript>70</Subscript>Fe<Subscript>30</Subscript> on the tunneling magnetoresistance of AlO<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> based magnetic tunnel junction

The tunneling magnetoresistance of Co₇₀Fe₃₀/AlO _x /Co₇₀Fe₃₀ magnetic tunnel junctions with epitaxial bottom electrode annealed at different temperatures was studied. The TMR was significantly enhanced when the bottom electrodes were annealed at 300°C and above. The interface roughness, barrier width and height are almost identical within the experimental uncertainty. However, high resolution reciprocal space mapping studies showed that the lattice distortion of the epitaxial bottom electrodes from body centered cubic to body centered tetragonal had the same trend as the TMR. The tetragonal lattice distortion is attributed to be the dominant factor for this spin polarization enhancement.     

The possibility of a very large magnetoresistance in half-metallic oxide systems

The tunnel magnetoresistance (TMR) is analyzed for ferromagnet-insulator-ferromagnet junctions, including novel half-metallic systems with 100% spin polarization. Direct tunneling is compared with the impurity-assisted and resonant TMR. Direct tunneling in iron-group systems leads to about a 20% change in resistance, as observed experimentally. Impurity-assisted tunneling decreases the TMR to 4% with Fe-based electrodes. A resonant tunnel diode structure would give a TMR of about 8%. The model applies qualitatively to half-metallics, where the change in resistance in the absence of spin flips may be arbitrarily large and even in the case of imperfect magnetic configurations the resistance change can be several thousand percent. Examples of half-metallic ferromagnetic systems are CrO₂/TiO₂ and CrO₂/RuO₂. A discussion of their properties is presented. Pis’ma Zh. éksp. Teor. Fiz. 65, No. 5, 430–435 (10 March 1997) Published in English in the original Russian journal. Edited by Steve Torstveit.     

Proximity effect in multiterminal hybrid structures

We consider the proximity effect in multiterminal ferromagnet/superconductor (FSF) hybrid structures in which two or three electrodes are connected to a superconductor. We show that two competing effects take place in these systems: (i) pair breaking effects due to the response to the exchange field induced in the superconductor; (ii) a reduction of the superconducting order parameter at the interface that takes place already in NS junctions. We focus on this second effect that dominates if the thickness of the S layer is small enough. We consider several single-channel electrodes connected to the same site. We calculate the superconducting order parameter and the local density of state (LDOS). With two ferromagnetic electrodes connected to a superconductor we find that the superconducting order parameter in the ferromagnetic alignment is larger than the superconducting order parameter in the antiferromagnetic alignment ( > ), in agreement with [Eur. Phys. J. B 25, 373 (2002)]. If a third spin polarized electrode is connected to a superconductor we find that - can change sign as the transparency of the third electrode increases. This can be understood from the fact that the superconducting order parameter is reduced if pair correlations among the ferromagnetic electrodes increase. If the two ferromagnetic electrodes are within a finite distance we find Friedel oscillations in the Gorkov function but we still obtain > .     

Microfabrication and magnetoelectric properties of amorphous magnetic-tunnel-junctions with Co–Fe–B/Al–O/Co–Fe–B hardcore structure

Both single-barrier magnetic tunnel junctions (SBMTJs) and double-barrier magnetic tunnel junctions (DBMTJs) with an amorphous hardcore structure of Co₆₀Fe₂₀B₂₀/Al–O/Co₆₀Fe₂₀B₂₀ were microfabricated. A high TMR ratio of 102.2% at 4.2 K was observed in the SBMTJs after annealing at 265 °C for 1 h. High TMR ratio of 56.2%, low junction resistance-area product RS of 4.6 kΩ μm², small coercivity H_C=25 Oe, and relatively large bias-voltage-at-half-maximum TMR with the value V_1/2 greater than 500 mV at room temperature (RT) had been achieved in such Co–Fe–B SBMTJs. Whereas, high TMR ratio of 60% at RT and 89% at 30 K, low junction resistance-area product RS of 7.8 kΩ μm² at RT and 8.3 kΩ μm² at 30 K, low coercivity H_C=8.5 Oe at RT and H_C=14 Oe at 30 K, and relatively large bias-voltage-at-half-maximum TMR with the value V_1/2 greater than 1150 mV at RT had been achieved in the Co–Fe–B DBMTJs. Temperature dependence of the TMR ratio, resistance, and coercivity from 4.2 K to RT, and applied voltage dependence of the TMR ratio and resistance at RT for such amorphous MTJs were also investigated.     

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.     

Compositional effect of bcc Co100−x Fe x electrodes on magnetoresistance in AlO x -based magnetic tunnel junctions

The effect of the composition of ferromagnetic bcc Co_100−x Fe _x electrodes on tunneling magnetoresistance (TMR) of Co_100−x Fe _x /AlO _x /Co_100−x Fe _x /IrMn magnetic tunnel junctions was studied. The epitaxial growth of the bottom Co_100−x Fe _x electrode leads to a high-quality electrode and interface, which significantly enhances the TMR ratio and the desired effect for study. Other factors that could also affect TMR, such as interface roughness, tunneling barrier properties, and exchange-bias properties, were kept the same within the uncertainty of the experiment in order to minimize their effects. The observed TMR dependence on composition is attributed to the variation of the s-like electron densities of state of the bcc Co_100−x Fe _x electrodes with different compositions.     

Au电极连接富勒烯C32分子的电子结构与传输特性

采用基于密度泛函理论(DFT)和非平衡格林函数(NEGF)的第一性原理方法对富勒烯C₃₂分子及在C₃₂分子的距离最远的两个碳原子处连接Au(1,1,1)电极的分子器件进行了电子结构和电子输运性质的研究.考虑到中间分子与Au电极间距离变化的情况,通过计算得出了在不同距离下分子器件的电子传输谱和I-V特性,分析了各器件的电子结构和电子输运特性产生的原因,并分析了电极与中间分子的连接距离及门电压对分子器件电子输运的影响.得出了电极与所连接的中间分子之     

Bias voltage dependence of inverted magnetoresistance on the annealing temperature in MgO-based magnetic tunnel junctions

MgO-based magnetic tunnel junctions (MTJs) with a layer sequence Ir₂₂Mn₇₈ or Fe₅₀Mn₅₀ (10 nm)/CoFe (2 nm)/Ru (0.85 nm)/CoFeB (0.5?t<2 nm)/MgO (2.5 nm)/CoFeB (3 nm) have been fabricated. The bias voltage dependence of tunneling magnetoresistance (TMR) is given as a function of the annealing temperature for these MTJs, which shows the TMR ratio changes its sign from inverted to normal at a critical bias voltage (V_C) when an unbalanced synthetic antiferromagnetic stack CoFe/Ru/CoFeB is used. V_Cs change with the thickness of the pinned CoFeB and annealing temperature, which implies one can achieve different V_Cs by artificial control. The asymmetric V_C values suggest that a strong density-of-states modification occurs at bottom oxide/ferromagnet interface.     

Spin-dependent transport through magnetic nanojunctions

Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of atomic nanowire which is connected to ferromagnetic electrodes. The molecule itself is described with the help of Hubbard model (Coulomb interactions are treated by means of the Hartree-Fock approximation), while the coupling to the electrodes is modeled through the use of a broad-band theory. It was shown that magnetoresistance varies periodically with increasing length of the atomic wire (in the linear response regime) and oscillates with increasing bias voltage (in the nonlinear response regime). Since the TMR effect for analyzed structures is predicted to be large (tens of percent), these junctions seem to be suitable for application as magnetoresistive elements in future electronic circuits.     

Inverse TMR in a nominally symmetric CoFe/AlOx/CoFe junction induced by interfacial Fe3O4 investigated by STEM-EELS

We have found inverse tunneling magnetoresistance (TMR) with a non-symmetric bias voltage dependence in a nominally symmetric Si (001)/Ag/CoFe/AlO_x/CoFe/IrMn/Ag magnetic tunnel junction after field cooling. The O K edge fine structure extracted from electron energy loss spectroscopy spectrum images taken at the interfaces of junctions with inverse TMR shows a thin, discontinuous Fe₃O₄ layer at the CoFe/AlO_x interfaces. The Fe L_2,3 edge core level shifts are also consistent with those of Fe₃O₄. We find no Fe₃O₄ layer in junctions with normal TMR. We believe this Fe₃O₄ layer is responsible for the inverse TMR.     

Effect of carbon nanotubes chirality on the E–C photo-isomerization switching behavior in moelcular device

Applying nonequilibrium Green's function formalism in combination with the first-principles density functional theory, we investigate the electronic transport properties of optical molecular switch based on the fulgide molecule with two different single-walled carbon nanotube (SWCNT) electrodes. The molecule that comprises the switch can convert between E isomer and C isomer by ultraviolet or visible irradiation. Theoretical results show that these two isomers exhibit very different conductance properties both in armchair and zigzag junction, which can realize the on and off states of the molecular switch. Meantime, the chirality of the SWCNT electrodes strongly affects the switching characteristics of the molecular junctions, which is useful for the design of functional molecular devices.     

Non-equilibrium Green's function approach to the quasiparticle transport and magnetoresistance in hybrid magnetic tunnel junctions

A generalized approach to study quasiparticle transport across hybrid magnetic tunnel junctions (MTJs) is formulated using the non-equilibrium Green's function technique. This formalism allows for arbitrary thicknesses of the electrodes and the central scattering region comprising of materials with multiple electronic bands, and incorporates the many body interactions present in the electrode regions. While the method can be used to study the transport characteristics of various types of MTJs, we have used it to study the tunneling characteristics and magnetoresistance (MR) of MTJs in which s-f interaction is present at the electrode layers. It is also used to study the transport characteristics of MTJs with hybrid electrodes and double barrier. The magnetic correlation present in the electrodes is found to strongly influence the TMR. Eventhough the magnetic correlation in general suppress the TMR, the TMR is found to be enhanced strongly for certain band occupations of the electrodes. We observe a fall of TMR with increase in the number of layers in the insulating region. Band occupation of the metallic layer present at the middle of the insulating layers in the double barrier MTJ is found to be important in deciding its tunnel characteristics. Origin of the different types of behavior of TMR is analyzed in terms of the spin-dependent tunnel currents.