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.

Fully spin-polarized, valley-polarized and spin-valley-polarized electron beam splitters utilizing zero-line modes in a three-terminal device

Topological zero-line modes(ZLMs) with spin and valley degrees of freedom give rise to spin, valley and spinvalley transport, which support a platform for exploring quantum transport physics and potential applications in spintronic/valleytronic devices. In this work, we investigate the beam-splitting behaviors of the charge current due to the ZLMs in a three-terminal system. We show that with certain combinations of ZLMs, the incident charge current along the interface between different topological phases can be divided into different polarized currents with unit transmittance in two outgoing terminals. As a result, fully spin-polarized, valley-polarized and spin-valley-polarized electron beam splitters are generated. The mechanism of these splitters is attributed to the cooperative effects of the distribution of the ZLMs and the intervalley and intravalley scatterings that are modulated by the wave-vector mismatch and group velocity mismatch. Interestingly, half-quantized transmittance of these scatterings is found in a fully spin-valley-polarized electron beam splitter.Furthermore, the results indicate that these splitters can be applicable to graphene, silicene, germanene and stanene due to their robustness against the spin–orbit coupling. Our findings offer a new way to understand the transport mechanism and investigate the promising applications of ZLMs.

Quantum Spin Exchange Interactions to Accelerate the Redox Kinetics in Li–S Batteries

Spin-engineering with electrocatalysts have been exploited to suppress the“shuttle effect”in Li–S batteries.Spin selec-tion,spin-dependent electron mobility and spin potentials in activation barriers can be optimized as quantum spin exchange interactions lead-ing to a significant reduction of the electronic repulsions in the orbitals of catalysts.Herein,we anchor the MgPc molecules on fluorinated carbon nanotubes(MgPc@FCNT),which exhibits the single active Mg sites with axial displacement.According to the density functional theory calculations,the electronic spin polarization in MgPc@FCNT not only increases the adsorption energy toward LiPSs intermediates but also facilitates the tunneling process of electron in Li–S batter-ies.As a result,the MgPc@FCNT provides an initial capacity of 6.1 mAh cm^(-2) even when the high sulfur loading is 4.5 mg cm^(-2),and still maintains 5.1 mAh cm^(-2) after 100 cycles.This work provides a new perspective to extend the main group single-atom catalysts enabling high-performance Li–S batteries.

Progress in manipulating spin polarization for solar hydrogen production

Photocatalytic and photoelectrochemical water splitting using semiconductor materials are effective approaches for converting solar energy into hydrogen fuel.In the past few years,a series of photocatalysts/photoelectrocatalysts have been developed and optimized to achieve efficient solar hydrogen production.Among various optimization strategies,the regulation of spin polarization can tailor the intrinsic optoelectronic properties for retarding charge recombination and enhancing surface reactions,thus improving the solar-to-hydrogen(STH)efficiency.This review presents recent advances in the regulation of spin polarization to enhance spin polarized-dependent solar hydrogen evolution activity.Specifically,spin polarization manipulation strategies of several typical photocatalysts/photoelectrocatalysts(e.g.,metallic oxides,metallic sulfides,non-metallic semiconductors,ferroelectric materials,and chiral molecules)are described.In the end,the critical challenges and perspectives of spin polarization regulation towards future solar energy conversion are briefly provided.

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.

Designing Electronic Structures of Multiscale Helical Converters for Tailored Ultrabroad Electromagnetic Absorption

Atomic-scale doping strategies and structure design play pivotal roles in tailoring the electronic structure and physicochemical property of electromagnetic wave absorption(EMWA)materials.However,the relationship between configuration and electromagnetic(EM)loss mechanism has remained elusive.Herein,drawing inspiration from the DNA transcription process,we report the successful synthesis of novel in situ Mn/N co-doped helical carbon nanotubes with ultrabroad EMWA capability.Theoretical calculation and EM simulation confirm that the orbital coupling and spin polarization of the Mn–N4–C configuration,along with cross polarization generated by the helical structure,endow the helical converters with enhanced EM loss.As a result,HMC-8 demonstrates outstanding EMWA performance,achieving a minimum reflection loss of−63.13 dB at an ultralow thickness of 1.29 mm.Through precise tuning of the graphite domain size,HMC-7 achieves an effective absorption bandwidth(EAB)of 6.08 GHz at 2.02 mm thickness.Furthermore,constructing macroscale gradient metamaterials enables an ultrabroadband EAB of 12.16 GHz at a thickness of only 5.00 mm,with the maximum radar cross section reduction value reaching 36.4 dB m2.This innovative approach not only advances the understanding of metal–nonmetal co-doping but also realizes broadband EMWA,thus contributing to the development of EMWA mechanisms and applications.

Spin Polarization Effect for Molecule Fe_(2)

Density functional method （B3p86） was used to optimize the structure of the molecule Fe2. The result showed that the ground electronic state for the molecule Fe2 is nonet state instead of septet state, which indicates that there is a spin polarization effect in the molecule Fe2, i.e., in which there are 8 parallel spin electrons.In this case, the number of the unpaired d-orbit electrons is the largest, and these electrons occupy different spatial orbitals so that the energy of the molecule Fe2 is minimized. Meanwhile, the spin pollution was not found because the wave functions of the ground state do not mix with those of the higher energy states. In addition, the Murrell-Sorbie potential functions with the parameters for the ground electronic state and other exited electronic states of the molecule Fe2 were derived. The dissociation energy, equilibrium bond length and the vibration frequency for the ground electronic state of the molecule Fe2 are 3.5522 eV, 0.2137 nm and 292.914 cm^-1, respectively. Its force constants f2, f3 and f4 are 1.4115×1^02 a J/nm^2, -37.1751×103^aJ/nm^3 and 98.7596× 10^4 a J/nm^4, respectively. The other spectroscopic parameters ωexe, Be and αe for the ground electronic state of Fe2 are 0.3522, 0.0345 and 0.4963× 10^-4 cm^-1, respectively.

Density Functional Theory Calculations of Charge-Induced Spin Polarization in Pentacene

Based on density functional theory （DFT） calculations, we investigate the spin-related properties of spinless-hole injected organic molecule pentacene （Pc）. DFT calculations reveal that there is spontaneous spin polarization in Pc when spinless-hole is injected. The chargeinduced magnetic moment of Pc increases linearly with the increasing of the extra hole charge amount and its maximum can be up to 1 μB per injected spinless-hole per Pc molecule. The magnetic moment is expected due to the injected unpaired charge. The injected hole will preferably ll the spin-splitted carbon pz orbitals, which makes the Pc molecule spin polarize.

Spin Polarization at Organic-Ferromagnetic Interface： Effect of Contact Configuration

Based on ab initio theory, the interracial spin polarization of a benzene-dithiolate molecule vertically adsorbed on a nickel surface is investigated by adopting different microscopic con- tact configurations. The results demonstrate a strong dependence of the interfacial spin polarization on the contact configuration, where the sign of spin polarization may vary from positive to negative with the change of contact configuration. By analyzing the projected density of states, an interracial orbital hybridization between the 3d orbital of the nickel atom and the sp3 hybridized orbital of the sulfur atom is observed. We also simulated the interracial adsorption in mechanically controllable break junction experiments. The magne- toresistance obtained from Julliere model is about 27% based on the calculated interracial spin polarization, which is consistent with experimental measurement.

Anomalous chiral transports and spin polarization in heavy-ion collisions

Relativistic heavy-ion collisions create hot quark–gluon plasma as well as very strong electromagnetic(EM)and fluid vortical fields.The strong EM field and vorticity can induce intriguing macroscopic quantum phenomena such as chiral magnetic,chiral separation,chiral electric separation,and chiral vortical effects as well as the spin polarization of hadrons.These phenomena provide us with experimentally feasible means to study the nontrivial topological sector of quantum chromodynamics,the possible parity violation of strong interaction at high temperature,and the subatomic spintronics of quark–gluon plasma.These studies,both in theory and in experiments,are strongly connected with other subfields of physics such as condensed matter physics,astrophysics,and cold atomic physics,and thus form an emerging interdisciplinary research area.We give an introduction to the aforementioned phenomena induced by the EM field and vorticity and an overview of the current status of experimental research in heavy-ion collisions.We also briefly discuss spin hydrodynamics as well as chiral and spin kinetic theories.

Recent developments in chiral and spin polarization effects in heavy-ion collisions

We give a brief overview of recent theoretical and experimental results on the chiral magnetic effect and spin polarization effect in heavy-ion collisions.We present updated experimental results for the chiral magnetic effect and related phenomena.The time evolution of the magnetic fields in different models is discussed.The newly developed quantum kinetic theory for massive fermions is reviewed.We present theoretical and experimental results for the polarization of K hyperons and the q00 value of vector mesons.

Spin polarization effect for Mn2 molecule

The density functional theory method （DFT） （b3p86） of Gaussian 03 has been used to optimize the structure of the Mn2 molecule. The result shows that the ground state of the Mn2 molecule is an 11-multiple state, indicating a spin polarization effect in the Mn2 molecule, a transition metal element molecule. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions of higher-energy states. So the ground state for Mn2 molecule being of an 11-multiple state is the indicative of spin polarization effect of the Mn2 molecule among those in the transition metal elements： that is, there are 10 parallel spin electrons in a Mn2 molecule. The number of non-conjugated electrons is the greatest. These electrons occupy different spacious orbitals so that the energy of the Mn2 molecule is minimized. It can be concluded that the effect of parallel spin in the Mn2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters for the ground state and other states of the Mn2 molecule are derived. The dissociation energy De for the ground state of the Mn2 molecule is 1.4477 eV, equilibrium bond length Re is 0.2506 nm, vibration frequency ωe is 211.51 cm^-1. Its force constants f2, f3, and f4 are 0.7240 aJ·nm-2, -3.35574 aJ·nm^-3, 11.4813 aJ·nm^-4 respectively. The other spectroscopic data for the ground state of the Mn2 molecule ωeχe, Be, αe are 1.5301 cm^-1, 0.0978 cm^-1, 7.7825×10^-4 cm^-1 respectively.

Spin polarization effect for Fe2 molecule

This paper uses the density functional theory （DFT）（B3p86） of Gaussian03 to optimize the structure of Fe2 molecule. The result shows that the ground state for Fe2 molecule is a 9-multiple state, which shows spin polarization effect of Fe2 molecule of transition metal elements for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions with higher energy states. So, that the ground state for Fe2 molecule is a 9-multiple state is indicative of the spin polarization effect of Fe2 molecule of transition metal elements. That is, there exist 8 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of the Fe2 molecule is minimized. It can be concluded that the effect of parallel spin of the Fe2 molecule is laFger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell Sorbie potential functions with the parameters for the ground state and other states of Fe2 molecule are derived. Dissociation energy De for the ground state of Fe2 molecule is 2.8586ev, equilibrium bond length Re is 0.2124nm, vibration frequency we is 336.38 cm^-1. Its force constants f2, f3, and f4 are 1.8615aJ.nm^-2, -8.6704aJ.nm^-3, 29.1676aj.nm^-4 respectively. The other spectroscopic data for the ground state of Fe2 molecule weXe, Be, αe are 1.5461 cm^-1, 0.1339cm^-1, 7.3428× 10^-4 cm^-1 respectively.

Spin polarization effect for Co2 molecule

The density functional theory （DFT）（b3p86） of Gaussian 03 has been used to optimize the structure of the Co2 molecule, a transition metal element molecule. The result shows that the ground state for the Co2 molecule is a 7-multiple state, indicating a spin polarization effect in the Co2 molecule. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state is not mingled with wavefunctions of higher-energy states. So for the ground state of Co2 molecule to be a 7-multiple state is the indicative of spin polarization effect of the Co2 molecule, that is, there exist 6 parallel spin electrons in a Co2 molecule. The number of non-conjugated electrons is the greatest. These electrons occupy different spacial orbitals so that the energy of the Co2 molecule is minimized. It can be concluded that the effect of parallel spin in the Co2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters for the ground state and the other states of the Co2 molecule are derived. The dissociation energy De for the ground state of Co2 molecule is 4.0489eV, equilibrium bond length Re is 0.2061 nm, and vibration frequency we is 378.13 cm^-1. Its diatomic molecule force constants f2, f3, and f4 are 2.4824 aJ·nm^-2, -7.3451 aJ·nm^-3, and 11.2222 aJ·nm^-4 respectively（1 aJ=10^-18 J）. The other spectroscopic data for the ground state of Co2 molecule ωeХe, Be, and αe are 0.7202 cm^-1, 0.1347 cm^-1, and 2.9120× 10^-1 cm^-1 respectively. And weXe is the non-syntonic part of frequency, Be is the rotational constant, αe is revised constant of rotational constant for non-rigid part of Co2 molecule.

Manipulating Spin Polarization of Defected Co_(3)O_(4)for Highly Effi cient Electrocatalysis

Electrocatalytic water splitting is limited by kinetics-sluggish oxygen evolution,in which the activity of catalysts depends on their electronic structure.However,the infl uence of electron spin polarization on catalytic activity is ambiguous.Herein,we successfully regulate the spin polarization of Co_(3)O_(4)catalysts by tuning the concentration of cobalt defects from 0.8 to 14.5%.X-ray absorption spectroscopy spectra and density functional theory calculations confi rm that the spin polarization of Co_(3)O_(4)is positively correlated with the concentration of cobalt defects.Importantly,the enhanced spin polarization can increase hydroxyl group absorption to signifi cantly decrease the Gibbs free energy change value of the OER rate-determining step and regulate the spin polarization of oxygen species through a spin electron-exchange process to easily produce triplet-state O_(2),which can obviously increase electrocatalytic OER activity.In specifi c,Co_(3)O_(4)-50 with 14.5%cobalt defects exhibits the highest spin polarization and shows the best normalized OER activity.This work provides an important strategy to increase the water splitting activity of electrocatalysts via the rational regulation of electron spin polarization.

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.

Two types of ground-state bright solitons in a coupled harmonically trapped pseudo-spin polarization Bose-Einstein condensate

We study two types of bright solitons in an attractive Bose-Einstein condensate with a spin-orbit interaction. By solving the coupled nonlinear SchrOdinger equations with the variational method and the imaginary time evolution method, fundamental properties of solitons are carefully investigated in different parameter regimes. It is shown that the detuning between the Raman beam and energy states of the atoms dominates the ground state type and spin polarization strength. The soliton dynamics is also studied for various moving velocities for zero and nonzero detuning cases. We find that the shape of individual component solitons can be maintained when the moving speed of solitons is low and the detuning is small in the coupled harmonically trapped pseudo-spin polarization Bose-Einstein condensate.

Temperature-controllable spin-polarized current and spin polarization in a Rashba three-terminal double-quantum-dot device

We propose a Rashba three-terminal double-quantum-dot device to generate a spin-polarized current and manipulate the electron spin in each quantum dot by utilizing the temperature gradient instead of the electric bias voltage. This device possesses a nonresonant tunneling channel and two resonant tunneling channels. The Keldysh nonequilibrium Green＇s function techniques are employed to determinate the spin-polarized current flowing from the electrodes and the spin accumulation in each quantum dot. We find that their signs and magnitudes are well controllable by the gate voltage or the temperature gradient. This result is attributed to the change in the slope of the transmission probability at the Fermi levels in the low-temperature region. Importantly, an obviously pure spin current can be injected into or extracted from one of the three electrodes by properly choosing the temperature gradient and the gate voltages. Therefore, the device can be used as an ideal thermal generator to produce a pure spin current and manipulate the electron spin in the quantum dot.

Spin polarization effect for Os2 molecule

Density functional Theory （DFT） （B3p86） of Gaussian03 has been used to optimize the structure of Os2 molecule. The result shows that the ground state for Os2 molecule is 9-multiple state and its electronic configuration is ^9∑^＋g, which shows spin polarization effect of Os2 molecule of transition metal elements for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions with higher energy states. So, the fact that the ground state for Os2 molecule is a 9-multiple state is indicative of spin polarization effect of Os2 molecule of transition metal elements. That is, there exist 8 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of Os2 molecule is minimized. It can be concluded that the effect of parallel spin of Os2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters for the ground state ^9∑^＋g and other states of Os2 molecule are derived. Dissociation energy De for the ground state of Os2 molecule is 3.3971eV, equilibrium bond length Re is 0.2403nm, vibration frequency ωe is 235.32cm^-1. Its force constants f2, f3, and f4 are 3.1032×10^2aJ·nm^-2, -14.3425×10^3aJ·nm^-3 and 50.5792×10^4aJ·nm^-4 respectively. The other spectroscopic data for the ground state of Os2 molecule ωexe, Be and ae are 0.4277cm^- 1, 0.0307cm^- 1 and 0.6491 × 10^-4cm^-1 respectively.

Spin polarization effect for molecule Ta2

Density functional theory （DFT） （B3p86） has been used to optimize the structure of the molecule Ta2. The result shows that the ground state of molecule Ta2 is a 7-multiple state and its electronic configuration is ^7∑u^＋, which shows the spin polarization effect for molecule Ta2 of transition metal elements for the first time. Meanwhile, spin pollution has not been found because the wavefunction of the ground state does not mix with those of higher states. So, the fact that the ground state of molecule Ta2 is a 7-multiple state indicates a spin polarization effect of molecule Ta2 of the transition metal elements, i.e. there exist 6 parallel spin electrons and the non-conjugated electrons are greatest in number. These electrons occupy different space orbitals so that the energy of molecule Ta2 is minimized. It can be concluded that the effect of parallel spin of the molecule Ta2 is larger than the effect of the conjugated molecule, which is obviously related to the effect of d-electron delocalization. In addition, the Murrell-Sorbie potential functions with parameters for the ground state ^7∑u^＋ and other states of the molecule Ta2 are derived. The dissociation energy De, equilibrium bond length Re and vibration frequency we for the ground state of molecule Ta2 are 4.5513eV, 0.2433nm and 173.06cm^-1, respectively. Its force constants f2, f3 and f4 are 1.5965×10^2aJ.nm^-2, -6.4722×10^3aJ·nm^-3 and 29.4851×10^4aJ·nm^-4, respectively. Other spectroscopic data we xe, Be and αe for the ground state of Ta2 are 0.2078cm^-1, 0.0315 cm^-1 and 0.7858×10^-4 cm^-1, respectively.