Oxygen-induced symmetrization and structural coherency in Fe/MgO/Fe(001) magnetic tunnel junctions

We present x-ray diffraction experiments and multiple-scattering calculations on the structure and transport properties of a Fe/MgO/Fe(001) magnetic tunnel junction (MTJ). Coherent growth of the top Fe electrode on the MgO spacer is observed only for Fe deposition in ambient oxygen atmosphere leading to a coherent and symmetric MTJ structure characterized by FeO layers at both interfaces. This goes in parallel with calculations indicating large positive tunnel magnetoresistance (TMR) values in such symmetric junctions. The results have important implications for achieving giant TMR values.     

Interfacial resonance state probed by spin-polarized tunneling in epitaxial Fe/MgO/Fe tunnel junctions

The direct impact of the electronic structure on spin-polarized transport has been experimentally proven in high-quality Fe/MgO/Fe epitaxial magnetic tunnel junctions, with an extremely flat bottom Fe/MgO interface. The voltage variation of the conductance points out the signature of an interfacial resonance state located in the minority band of Fe(001). When coupled to a metallic bulk state, this spin-polarized interfacial state enhances the band matching at the interface and therefore increases strongly the conductivity in the antiparallel magnetization configuration. Consequently, the tunnel magnetoresistance is found to be positive below 0.2 V and negative above. On the other hand, when the interfacial state is either destroyed by roughness-related disorder or not coupled to the bulk, the magnetoresistance is almost independent on the bias voltage.     

Disturbance of tunneling coherence by oxygen vacancy in epitaxial Fe/MgO/Fe magnetic tunnel junctions

Oxygen vacancies in the MgO barriers of epitaxial Fe/MgO/Fe magnetic tunnel junctions are observed to introduce symmetry-breaking scatterings and hence open up channels for noncoherent tunneling processes that follow the normal WKB approximation. The evanescent waves inside the MgO barrier thus experience two-step tunneling, the coherent followed by the noncoherent process, and lead to lower tunnel magnetoresistance, higher junction resistance, as well as increased bias and temperature dependence. The characteristic length of the symmetry scattering process is determined to be about 1.6 nm.     

Effects of disorder on tunnel magnetoresistance in Fe/MgO/Fe junctions

Effects of lattice distortion and oxygen vacancy on tunnel magnetoresistance in Fe/MgO/Fe junctions are theoretically investigated. By treating the distortion in MgO as the random potential and performing numerical simulations based on the Kubo–Landauer formula, it is shown that the magnetoresistance ratio decreases with increasing randomness. Moreover, first-principles calculations within the density functional theory show that the defect states in the Fe/MgO cluster containing an oxygen vacancy induce no significant shift in the Fermi level.     

Oxygen-vacancy-induced diffusive scattering in Fe/MgO/Fe magnetic tunnel junctions

By first principles analysis, we systematically investigate effects of oxygen vacancies (OV) in the MgO barrier of Fe/MgO/Fe magnetic tunnel junctions. The interchannel diffusive scattering by disordered OVs located at or near the Fe/MgO interface drastically reduces the tunnel magnetoresistance ratio (TMR) from the ideal theoretical limit to the presently observed much smaller experimental range. Interior OVs are far less important in influencing TMR, but they significantly increase the junction resistance. Filling OV with nitrogen atoms restores TMR to near the ideal theoretical limit.     

Fe/ZnSe/Fe junctions: Interplay between interface structure and tunneling magnetoresistance

We investigate the electronic structure of Fe/ZnSe/Fe magnetic tunnel junctions for which interdiffusion and reconstruction at the interfaces are considered. Taking into account the ab initio potential profile throughout the different layers of the structure, we discuss about its implications on the tunnel conductance. Our results show that interface reconstruction drives changes in the electronic structure which, in turn, produce an increase of the kinetic energy of the conduction electrons, independently of their spin orientation. We suggest that this reconstruction underlies the low tunnel magnetoresistance (TMR), as it is observed in transport measurements when compared with the theoretical value estimated for sharp interfaces.     

Disorder scattering in magnetic tunnel junctions: theory of nonequilibrium vertex correction

We report a first principles formalism and its numerical implementation for treating quantum transport properties of nanoelectronic devices with atomistic disorder. We develop a nonequilibrium vertex correction (NVC) theory to handle the configurational average of random disorder at the density matrix level so that disorder effects to nonlinear and nonequilibrium quantum transport can be calculated from atomic first principles in a self-consistent and efficient manner. We implement the NVC into a Keldysh nonequilibrium Green's function (NEGF) -based density functional theory (DFT) and apply the NEGF-DFT-NVC formalism to Fe/vacuum/Fe magnetic tunnel junctions with interface roughness disorder. Our results show that disorder has dramatic effects on the nonlinear spin injection and tunnel magnetoresistance ratio.     

First-principles study of transport of V doped boron nitride nanotube

We perform first-principles calculations of spin-dependent quantum transport in V doped boron nitride nanotube: the junction of pristine (6,0) boron nitride nanotube in contact with V doped (6,0) boron nitride nanotube electrodes. Large tunnel magnetoresistance and perfect spin filtration effect are obtained. The zero bias tunnel magnetoresistance is found to be several thousand percent, it reduces monotonically to zero with a voltage scale of about 0.65 V, and eventually goes to negative values after the bias of 0.65 V. The ratio of spin injection is above 95% till the bias of 0.85 V and is even as large as 99% for the bias from 0.25 eV to 0.55 eV when the magnetic configurations of two electrodes are parallel. The understanding of the spin-dependent nonequilibrium transport is presented by investigating microscopic details of the transmission coefficients.     

Spin-dependent tunneling characteristics in Fe/MgO/Fe trilayers: First-principles calculations

Spin-dependent transport properties are investigated in a single-crystal magnetic tunnel junction (MTJ) which consists of two Fe electrodes separated by an MgO insulating barrier. Our calculations are based on the first-principle density functional theory including the metal–oxide interface. Modifications are observed in the electronic and magnetic structure of the interface as a result of oxidation. Spin polarizations (SPs) more than 80% and ?86% are obtained at zero temperature for clean interfaces in the parallel and anti-parallel alignments of the ferromagnetic electrodes, respectively, when a 7 monolayer MgO is used as the barrier. In the parallel alignment, the zero-bias SP is observed to be positive throughout the barrier reaching to a maximum at the central point. On the other hand, in the anti-parallel alignment, the SP of the electrodes is seen to penetrate deep into the barrier. The effects of interface oxidation on the band structure of the electrode surfaces are simulated using the fixed-spin-moment calculations. Also, we study dependence of the tunneling magnetoresistance on the barrier thickness and applied voltage in the trilayer within the effective mass approximation. It is shown that the TMR ratio decreases rapidly with increasing the barrier thickness and applied voltage. Our calculations explain qualitatively the main features of the recent experimental observations. Our results may be useful for the development of spintronic devices.     

Strong anti-strain capacity of CoFeB/MgO interface on electronic structure and state coupling

Electronic structure and spin-related state coupling at ferromagnetic material(FM)/MgO(FM = Fe, CoFe, CoFeB)interfaces under biaxial strain are evaluated using the first-principles calculations. The CoFeB/MgO interface, which is superior to the Fe/MgO and CoFe/MgO interfaces, can markedly maintain stable and effective coupling channels for majorityspin ?_1 state under large biaxial strain. Bonding interactions between Fe, Co, and B atoms and the electron transfer between Bloch states are responsible for the redistribution of the majority-spin ?_1 state, directly influencing the coupling effect for the strained interfaces. Layer-projected wave function of the majority-spin ?_1 state suggests slower decay rate and more stable transport property in the CoFeB/MgO interface, which is expected to maintain a higher tunneling magnetoresistance(TMR) value under large biaxial strain. This work reveals the internal mechanism for the state coupling at strained FM/MgO interfaces. This study may provide some references to the design and manufacturing of magnetic tunnel junctions with high tunneling magnetoresistance effect.     

MgO单晶势垒磁性隧道结的第一性原理计算和实验研究

在MgO单晶势垒磁性隧道结中发现的室温高隧穿磁电阻现象,是近些年自旋电子学以及磁性隧道结磁电阻材料研究中的又一重大突破.本文主要评述和介绍2001年以来MgO单晶势垒磁性隧道结第一性原理计算和实验上的重要进展,以及介绍利用Layer-KKR第一性原理计算方法研究的Fe(001)/MgO/Fe、Fe(001)/FeO/MgO/Fe、Fe(001)/Mg/MgO/Fe、Fe(001)/Co/MgO/Co/Fe和Fe(001)[MgO/Fe/MgO/Fe等基于单晶MgO(001)单势垒及双势垒磁性隧道结材料的电子结构和自旋相关输运性质研究的最新进展.这些第一性原理定量计算的结果,不仅从物理上增强了对MgO单晶势垒磁性隧道结的电子结构和自旋相关输运特性的了解,而且对于研究新型室温磁电阻隧道结材料及其在自旋电子学器件中的广泛应用,具有一定的参考价值.     

TMR与GMR传感器1/f噪声的研究进展

隧道结磁阻(TMR) 传感器及巨磁阻(GMR) 传感器的1/f噪声在低频段噪声功率密度较大, 是影响其低频下分辨率和灵敏度的主要噪声形式. 本文详细介绍了近年来TMR传感器及GMR传感器1/f噪声的特点、来源、理论模型、检测方法及降噪措施等方面的研究进展, 并就隧道结磁阻传感器1/f噪声的物理模型进行了详细解释. 通过纳米模拟软件Virtual NanoLab对不同MgO厚度的Fe/MgO/Fe型磁性隧道结(MTJ) 进行了隧穿概率和TMR变化率的模拟计算, 得到保守估计与乐观估计的TMR变化率, 分别为98.1%与10324.55%, 同时通过MTJ的噪声模型分析了MgO厚度对TMR传感器噪声的影响. 制备了磁屏蔽系数大于10000的磁屏蔽筒并搭建了磁阻传感器1/f噪声的测试平台, 通过测试验证了磁屏蔽系统对环境磁场具有较好的屏蔽效果, 为噪声检测提供了稳定的磁场空间. 最后分析了TMR与GMR中各种因素对传感器噪声的影响, 提出了影响MTJ传感器1/f噪声的因素及一些降噪措施.     

Electric and thermo spin transfer torques in Fe/Vacuum/Fe tunnel junction

We present first-principle calculations of electric and thermo spin transfer torques (STT) in Fe/Vacuum(Vac)/Fe magnetic tunnel junctions (MTJs). Our quantitative studies demonstrate rich bias dependence of STT and tunnel magneto resistance (TMR) behaviors with respect to the interface roughness. Thermoelectric effects in Fe/Vac/Fe MTJs is remarkable. We observe larger ZT of 6.2 in 8 ML clean Vacuum barrier, where the heavily restrained thermal conductance should be responsible for. Thermo-STT in Fe/Vac/Fe MTJs show same order as that in Fe/MgO/Fe MTJs with similar barrier thickness.     

Spin-dependent resonant tunneling through quantum-well states in magnetic metallic thin films

Quantum-well (QW) states in nonmagnetic metal films between magnetic layers are known to be important in spin-dependent transport, but QW states in magnetic films remains elusive. Here we identify the conditions for resonant tunneling through QW states in magnetic films and report first principles calculations of Fe/MgO/FeO/Fe/Cr and Co/MgO/Fe/Cr. We show that, at resonance, the current increases by 1 to 2 orders of magnitude. The tunneling magnetoresistance ratio is much larger than in simple spin tunnel junctions and is positive (negative) for majority- (minority-) spin resonances, with a large asymmetry between positive and negative biases. The results can serve as a basis for novel spintronic devices.     

Perpendicular transport in Fe/InP/Fe heterostructures

Perpendicular electric transport in Fe/InP/Fe heterostructures with different terminations is investigated within the relativistic spin-polarized version of the screened Korringa–Kohn–Rostoker method and the Kubo–Greenwood formula, and compared to a Landauer-like approach. Both methods show that the magnetoresistance becomes constant with increasing spacer thickness.     

Reversal of spin polarization in Fe/GaAs (001) driven by resonant surface states: first-principles calculations

A minority-spin resonant state at the Fe/GaAs(001) interface is predicted to reverse the spin polarization with the voltage bias of electrons transmitted across this interface. Using a Green's function approach within the local spin-density approximation, we calculate the spin-dependent current in a Fe/GaAs/Cu tunnel junction as a function of the applied bias voltage. We find a change in sign of the spin polarization of tunneling electrons with bias voltage due to the interface minority-spin resonance. This result explains recent experimental data on spin injection in Fe/GaAs contacts and on tunneling magnetoresistance in Fe/GaAs/Fe magnetic tunnel junctions.     

Nonequilibrium spin accumulation and tunneling magnetoresistance in a ferromagnet/semiconductor/ferromagnet double tunnel junction

Taking into account the nonequilibrium spin accumulation, we apply a quantum-statistical approach to study the spin-polarized transport in a two-dimensional ferromagnet/semiconductor/ferromagnet (FM/SM/FM) double tunnel junction. It is found that the effective spin polarization is raised by increasing the barrier strength, resulting in an enhancement of the tunneling magnetoresistance (TMR). The nonequilibrium spin accumulation in SM may appear in both antiparallel and parallel alignments of magnetizations in two FMs, in particular for high bias voltages. The effects of spin accumulation and TMR on the bias voltage are discussed.     

Large magnetothermoelectric power in Co/Cu, Fe/Cu and Fe/Cr multilayers

We report and discuss experimental data on the thermoelectric power of magnetic multilayers. Measurements of the thermoelectric power of Fe/Cr, Co/Cu and Fe/Cu multilayers have been carried out in the temperature range 4K < T < 150 K magnetic fields perpendicular to the layers. All specimens were found to exhibit pronounced magnetothermoelectric power (MTEP) effects correlating with their giant negative magnetoresistance. The main difference between the MTEP and the magnetoresistance is in their temperature dependence. Whereas the magnetoresistance is a decreasing function of temperature, the MTEP, at least in Co/Cu and Fe/Cu multilayers, is very small at low temperature and increases rapidly above 30–40 K. We ascribe this high temperature part of the MTEP to spin-dependent electron-magnon scattering and we propose a theoretical model.     

Geometrical and compositional structure at metal-oxide interfaces: MgO on Fe(001)

The geometric structure of MgO deposited on Fe(001) in ultrahigh vacuum by electron evaporation was determined in detail by using surface x-ray diffraction. In contrast to the common belief that MgO grows in direct contact on the Fe(001) substrate, we find an FeO interface layer between the substrate and the growing MgO structure which has not been considered thus far. This result opens new perspectives for the understanding of the Fe/MgO/Fe(001) interface and the tunneling magnetoresistance effect in general.     

Nonlinear spin current and magnetoresistance of molecular tunnel junctions

We report on a theoretical study of spin-polarized quantum transport through a Ni-bezenedithiol(BDT)-Ni molecular magnetic tunnel junction (MTJ). Our study is based on carrying out density functional theory within the Keldysh nonequilibrium Green's function formalism, so that microscopic details of the molecular MTJ are taken into account from first principles. A magnetoresistance ratio of approximately 27% is found for the Ni-BDT-Ni MTJ which declines toward zero as bias voltage is increased. The spin currents are nonlinear functions of bias voltage, even changing sign at certain voltages due to specific features of the coupling between molecular states and magnetic leads.