First-Principles Calculations on Novel Rb-Based Halide Double Perovskites Alloys for Spintronics and Optoelectronic Applications

The outcomes of computational study of electronic, magnetic and optical spectra for A2BX6 (A = Rb;B = Tc, Pb, Pt, Sn, W, Ir, Ta, Sb, Te, Se, Mo, Mn, Ti, Zr and X = Cl, Br) materials have been proceeded utilizing Vanderbilt Ultra Soft Pseudo Potential (US-PP) process. The Rb2PbBr6 and Rb2PbCl6 are found to be a (Г-Г) semiconductors with energy gaps of 0.275 and 1.142 eV, respectively making them promising photovoltaic materials. The metallic behavior of the materials for Rb2BX6 (B = Tc, W, Ir, Ta, Mn, Sb, Mo) has been confirmed showing the attendance of conducting lineaments. The dielectric function is found to be large close to the ultraviolet districts (3.10 - 4.13 eV). The extinction coefficient of the Rb2BX6 has the ability to be used for implements. The band structures and density of states ensure the magnetic semiconductors’ nature of the Rb2Mn (Cl, Br)6 perovskites. The total calculated magnetic moment of Rb2MnCl6 and Rb2MnB6 is 3.00μβ. Advanced spintronic technology requires room-temperature ferromagnetism. The present work confirms that, bromine and chlorine-founded double perovskites are extremely attractive for photovoltaic and optoelectronic devices.

High-performance spin-filtering and spin-rectifying effects in Blatter radical-based molecular spintronic device

We design a Blatter radical-based molecular spintronic device, and investigate its spin-polarized transport properties using density functional theory and non-equilibrium Green's function technique. High-performance spin-rectifying and spin-filtering effects are realized. The physical mechanism is explained by the spin-resolved bias voltage-dependent transmission spectra, the energy levels of the corresponding molecular projected self-consistent Hamiltonian orbitals, and their spatial distributions. The results demonstrate that the Blatter radical has great potential in the development of highperformance multifunctional molecular spintronic devices.

Anisotropic spin transport and photoresponse characteristics detected by tip movement in magnetic single-molecule junction

Orientation-dependent transport properties induced by anisotropic molecules are enticing in single-molecule junctions.Here,using the first-principles method,we theoretically investigate spin transport properties and photoresponse characteristics in trimesic acid magnetic single-molecule junctions with different molecular adsorption orientations and electrode contact sites.The transport calculations indicate that a single-molecule switch and a significant enhancement of spin transport and photoresponse can be achieved when the molecular adsorption orientation changes from planar geometry to upright geometry.The maximum spin polarization of current and photocurrent in upright molecular junctions exceeds 90%.Moreover,as the Ni tip electrode moves,the tunneling magnetoresistance of upright molecular junctions can be increased to 70%.The analysis of the spin-dependent PDOS elucidates that the spinterfaces between organic molecule and ferromagnetic electrodes are modulated by molecular adsorption orientation,where the molecule in upright molecular junctions yields higher spin polarization.Our theoretical work paves the way for designing spintronic devices and optoelectronic devices with anisotropic functionality base on anisotropic molecules.

Gate-field control of valley polarization in valleytronics

Valleytronics materials are a kind of special semiconductors which can host multiple symmetry-connected and wellseparated electron or hole pockets in the Brillouin zone when the system is slightly n or p doped. Since the low-energy particles residing in these pockets generally are not easily scattered to each other by small perturbations, they are endowed with an additional valley degree of freedom. Analogous to spin, the valley freedom can be used to process information,leading to the concept of valleytronics. The prerequisite for valleytronics is the generation of valley polarization. Thus,a focus in this field is achieving the electric generation of valley polarization, especially the static generation by the gate electric field alone. In this work, we briefly review the latest progress in this research direction, focusing on the concepts of the couplings between valley and layer, i.e., the valley–layer coupling which permits the gate-field control of the valley polarization, the couplings between valley, layer, and spin in magnetic systems, the physical properties, the novel designing schemes for electronic devices, and the material realizations of the gate-controlled valleytronics materials.

RKKY interaction in helical higher-order topological insulators

We theoretically investigate the Ruderman–Kittel–Kasuya–Yosida(RKKY) interaction in helical higher-order topological insulators(HOTIs), revealing distinct behaviors mediated by hinge and Dirac-type bulk carriers. Our findings show that hinge-mediated interactions consist of Heisenberg, Ising, and Dzyaloshinskii–Moriya(DM) terms, exhibiting a decay with impurity spacing z and oscillations with Fermi energy εF. These interactions demonstrate ferromagnetic behaviors for the Heisenberg and Ising terms and alternating behavior for the DM term. In contrast, bulk-mediated interactions include Heisenberg, twisted Ising, and DM terms, with a conventional cubic oscillating decay. This study highlights the nuanced interplay between hinge and bulk RKKY interactions in HOTIs, offering insights into designs of next-generation quantum devices based on HOTIs.

Effect of lattice distortion on spin admixture and quantum transport in organic devices with spin–orbit coupling

With an extended Su–Schrieffer–Heeger model and Green's function method, the spin–orbit coupling(SOC) effects on spin admixture of electronic states and quantum transport in organic devices are investigated. The role of lattice distortion induced by the strong electron–lattice interaction in organics is clarified in contrast with a uniform chain. The results demonstrate an enhanced SOC effect on the spin admixture of frontier eigenstates by the lattice distortion at a larger SOC,which is explained by the perturbation theory. The quantum transport under the SOC is calculated for both nonmagnetic and ferromagnetic electrodes. A more notable SOC effect on total transmission and current is observed for ferromagnetic electrodes, where spin filtering induced by spin-flipped transmission and suppression of magnetoresistance are obtained.Unlike the spin admixture, a stronger SOC effect on transmission exists for the uniform chain rather than the organic lattices with distortion. The reason is attributed to the modified spin-polarized conducting states in the electrodes by lattice configuration, and hence the spin-flip transmission, instead of the spin admixture of eigenstates. This work is helpful to understand the SOC effect in organic spin valves in the presence of lattice distortion.

Spintronics in Two-Dimensional Materials

Spintronics,exploiting the spin degree of electrons as the information vector,is an attractive field for implementing the beyond Complemetary metal-oxide-semiconductor(CMOS)devices.Recently,two-dimensional(2D)materials have been drawing tremendous attention in spintronics owing to their distinctive spin-dependent properties,such as the ultralong spin relaxation time of graphene and the spin-valley locking of transition metal dichalcogenides.Moreover,the related heterostructures provide an unprecedented probability of combining the di erent characteristics via proximity e ect,which could remedy the limitation of individual 2D materials.Hence,the proximity engineering has been growing extremely fast and has made significant achievements in the spin injection and manipulation.Nevertheless,there are still challenges toward practical application;for example,the mechanism of spin relaxation in 2D materials is unclear,and the high-effciency spin gating is not yet achieved.In this review,we focus on 2D materials and related heterostructures to systematically summarize the progress of the spin injection,transport,manipulation,and application for information storage and processing.We also highlight the current challenges and future perspectives on the studies of spintronic devices based on 2D materials.

Perspectives on exfoliated two-dimensional spintronics

Magnetic orderings, i.e., the spontaneous alignment of electron spins below a critical temperature, have been playing key roles in modern science and technologies for both the wide applications of magnetic recording for information storage and the vibrant potential of solid state electronic spin devices (also known as spintronics) for logic operations. In the past decades, thanks to the development of thin film technologies, magnetic thin films via sputtering or epitaxial growth have made the spintronic devices possible at the industrial scale. Yet thinner materials at lower costs with more versatile functionalities are highly desirable for advancing future spintronics. Recently, van der Waals magnetic materials, a family of magnets that can in principle be exfoliated down to the monolayer limit, seem to have brought tremendous opportunities: new generation van der Waals spintronic devices can be seamlessly assembled with possible applications such as optoelectronics, flexible electronics, and etc. Moreover, those exfoliated spintronic devices can potentially be compatible with the famed metal-oxide field effect transistor architectures, allowing the harness of spin performances through the knob of an electrostatic field.

Recent spinterfacial studies targeted to spin manipulation in molecular spintronic devices

Molecular spintronics is an emerging field which evoked wide research attention since the first molecule-based spintronic device has been reported at 2002. Due to the active study over the last few years, it is found that the interfaces in spintronic device, so called spinterface, is of critical importance for many key issues in molecular spintronics, such as enhancing spin injection, lengthening spin transport distance, as well as manipulating spin signals in molecular spintronic devices. Here in this review, recent studies regarding spinterface in molecular devices, especially those impressive efforts devoted on spin manipulation, have been systematically summarized and discussed.

A spintronic memristive circuit on the optimized RBF-MLP neural network

A radial basis function network(RBF)has excellent generalization ability and approximation accuracy when its parameters are set appropriately.However,when relying only on traditional methods,it is difficult to obtain optimal network parameters and construct a stable model as well.In view of this,a novel radial basis neural network(RBF-MLP)is proposed in this article.By connecting two networks to work cooperatively,the RBF’s parameters can be adjusted adaptively by the structure of the multi-layer perceptron(MLP)to realize the effect of the backpropagation updating error.Furthermore,a genetic algorithm is used to optimize the network’s hidden layer to confirm the optimal neurons(basis function)number automatically.In addition,a memristive circuit model is proposed to realize the neural network’s operation based on the characteristics of spin memristors.It is verified that the network can adaptively construct a network model with outstanding robustness and can stably achieve 98.33%accuracy in the processing of the Modified National Institute of Standards and Technology(MNIST)dataset classification task.The experimental results show that the method has considerable application value.

The effects of electric and magnetic fields on the current spin polarization and magnetoresistance in a ferromagnetic/organic semiconductor/ferromagnetic（FM/OSC/FM） system

From experimental results of spin polarized injection and transport in organic semiconductors（OSCs）,we theoretically study the current spin polarization and magnetoresistance under an electric and a magnetic field in a ferromagnetic/organic semiconductor/ferromagnetic（FM/OSC/FM） sandwich structure according to the spin drift-diffusion theory and Ohm＇s law.From the calculations,it is found that the interfacial current spin polarization is enhanced by several orders of magnitude through tuning the magnetic and electric fields by taking into account the specific characteristics of OSC.Furthermore,the effects of the electric and magnetic fields on the magnetoresistance are also discussed in the sandwich structure.

Magnetic two-dimensional van derWaals materials for spintronic devices

Magnetic two-dimensional(2D)van derWaals(vdWs)materials and their heterostructures attract increasing attention in the spintronics community due to their various degrees of freedom such as spin,charge,and energy valley,which may stimulate potential applications in the field of low-power and high-speed spintronic devices in the future.This review begins with introducing the long-range magnetic order in 2D vdWs materials and the recent progress of tunning their properties by electrostatic doping and stress.Next,the proximity-effect,current-induced magnetization switching,and the related spintronic devices(such as magnetic tunnel junctions and spin valves)based on magnetic 2D vdWs materials are presented.Finally,the development trend of magnetic 2D vdWs materials is discussed.This review provides comprehensive understandings for the development of novel spintronic applications based on magnetic 2D vdWs materials.

Technical Note and Brief Overview of the Materials Science and Technology along with Designing Aspects for Development of Spintronic Devices with Optimum Efficiency

One of the major challenges in designing and fabricating Spintronic devices is the choice of both, Materials and the Technology, along with understanding the intricacies of the Designing aspects. In this communication, we have attempted to briefly discuss these factors, with an aim to draw the attention of the Materials Scientists and Technologists to this serious challenge, in the direction of which, though a lot of research and development work has been done, still needs more concerted efforts to be made in order to make the Spintronic devices that can offer good efficiency for maximizing their usefulness.

Artificial neuron and synapse in spintronics devices

Neuromorphic computing is the development of computingschemes inspired by the processing of information in thebrain, which can execute complex tasks very efficiently usingan architecture that is completely different from that of semiconductorchips. Recently, researchers from Tohoku Universityhave realized an artificial neuron and synapse in spintronicsdevices, which are promising for future energy-efficientand adoptive computing systems, as they behave likethe spiking neural network in human brains.

Silicene spintronics——A concise review

Spintronics involves the study of active control and manipulation of spin degrees of freedom in solid-state systems. The fascinating spin-resolved properties of graphene motivate numerous researchers to study spintronics in graphene and other two-dimensional(2D) materials. Silicene, the silicon analog of graphene, is considered to be a promising material for spintronics. Here, we present a review of theoretical advances with regard to spin-dependent properties, including the electric field- and exchange field-tunable topological properties of silicene and the corresponding spintronic device simulations.

Spinterface:A new platform for spintronics

Since its discovery in early 2000’s Molecular Spintronics has developed in an established and fructuous research field,achieving a number of outstanding results and unveiling unusual spintronic properties.Typically the most mysterious device element,the interface,in molecular spintronics has on contrary received and enormous attention and even gained a special nickname–the spinterface.Based on significant efforts of many research groups worldwide it has been established its critical role in defining the main functionalities of molecular spintronic devices.Noteworthily the spinterface was found to control the properties of the both components constituting the interface,not only those of the molecular layer but surprisingly also those of the magnetic counterpart.This paper aims to overview the most striking spinterface properties and to highlight the possibilities to promote new device paradigms based on interfacial modulation.

Spin-filter effect and spin-polarized optoelectronic properties in annulene-based molecular spintronic devices

Using Fe, Co or Ni chains as electrodes, we designed several annulene-based molecular spintronic devices and investigated the quantum transport properties based on density functional theory and non-equilibrium Green＇s function method.Our results show that these devices have outstanding spin-filter capabilities and exhibit giant magnetoresistance effect,and that with Ni chains as electrodes, the device has the best transport properties. Furthermore, we investigated the spinpolarized optoelectronic properties of the device with Ni electrodes and found that the spin-polarized photocurrents can be directly generated by irradiating the device with infrared, visible or ultraviolet light. More importantly, if the magnetization directions of the two electrodes are antiparallel, the photocurrents with different spins are spatially separated, appearing at different electrodes. This phenomenon provides a new way to simultaneously generate two spin currents.

Ultra-low Young’s modulus and high super-exchange interactions in monolayer CrN: A promising candidate for flexible spintronic applications

Monolayer CrN has been predicted to be half-metallic ferromagnet with high Curie temperature.Due to bulk CrN’s biocompatibility,the monolayer is a promising candidate for bio-related devices.Here,using first-principles calculations based on density functional theory,we find that the formation energy of the bulk CrN stacking from layers with square lattice is only 68 meV/atom above the convex hull,suggesting a great potential to fabricate the monolayer CrN in a square lattice by using molecular beam epitaxy method.The monolayer CrN is then proved to be a soft material with an ultra-low Young’s modulus and can sustain very large strains.Moreover,the analysis of the projected density of states demonstrates that the ferromagnetic half-metallicity originates from the splitting of Cr-d orbitals in the CrN square crystal field,the bonding interaction between Cr-N,and that between Cr-Cr atoms.It is worth noting that the super-exchange interaction is much larger than the direct-exchange interaction and contributes to the ultra-high Curie temperature,which is obtained from Monte Carlo simulations based on Heisenberg model.Our findings suggest that the monolayer CrN can be an indispensable candidate for nanoscale flexible spintronic applications with good biocompatibility and is considerable appealing to be realized in experiment.

Spin-dependent balance equations in spintronics

It is commonly known that the hydrodynamic equations can be derived from the Boltzmann equation. In this paper, we derive similar spin-dependent balance equations based on the spinor Boltzmann equation. Besides the usual charge current, heat current, and pressure tensor, we also explore the characteristic spin accumulation and spin current as well as the spin-dependent pressure tensor and heat current in spintronics. The numerical results of these physical quantities are demonstrated using an example of spin-polarized transport through a mesoscopic ferromagnet.

Progress in organic spintronics

Recent progress in organic spintronics is given an informative overview, covering spin injection, detection, and trans-port in organic spin valve devices, and the magnetic field effect in organic semiconductors （OSCs）. In particular, we focus on our own recent work in spin injection and the organic magnetic field effect （OMFE）.