The NMR indirect nuclear spin–spin coupling constant of the HD molecule

We present new calculated and experimental values of the NMR indirect nuclear spin–spin coupling constant in HD. In the quantum-chemical ab initio calculations, the full configuration-interaction (FCI) method is used, yielding an equilibrium value of 41.22?Hz in the basis-set limit. Adding a calculated zero-point vibrational correction of 1.89?Hz and a temperature correction of 0.20?Hz at 300?K, we obtain a total calculated spin–spin coupling constant of J _FCI(HD)?=?43.31(5)?Hz at 300?K. This result is within the error bars of the experimental gas-phase NMR value, J _exp(HD)?=?43.26(6)?Hz, obtained by extrapolating values measured in HD–He mixtures to zero density.     

Density-functional calculations of the nuclear magnetic shielding and indirect nuclear spin–spin coupling constants of three isomers of C20

The parameters of the nuclear magnetic resonance (NMR) spectrum – shielding constants and indirect spin–spin coupling constants – of three isomers of C₂₀ are studied using density-functional theory. The performance of different exchange–correlation functionals is analysed by optimising the geometry for the ring, bowl and cage isomers, followed by a computation of the NMR constants at the optimised structure. The results are analysed and rationalised by performing comparisons of the three isomers with one another and with related systems such as polyynes (for the ring), o-benzyne (for the bowl) and C₆₀ (for the cage). The shielding and spin–spin parameters calculated using the Perdew–Burke–Ernzerhof (PBE) exchange–correlation functional are sufficiently reliable to assist in future experimental NMR studies of C₂₀ and, in particular, the identification of its isomers.     

Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants

The Tamm–Dancoff approximation (TDA) can be applied to the computation of excitation energies using time-dependent Hartree–Fock (TD-HF) and time-dependent density-functional theory (TD-DFT). In addition to simplifying the resulting response equations, the TDA has been shown to significantly improve the calculation of triplet excitation energies in these theories, largely overcoming issues associated with triplet instabilities of the underlying reference wave functions. Here, we examine the application of the TDA to the calculation of another response property involving triplet perturbations, namely the indirect nuclear spin–spin coupling constant. Particular attention is paid to the accuracy of the triplet spin–dipole and Fermi-contact components. The application of the TDA in HF calculations leads to vastly improved results. For DFT calculations, the TDA delivers improved stability with respect to geometrical variations but does not deliver higher accuracy close to equilibrium geometries. These observations are rationalised in terms of the ground- and excited-state potential energy surfaces and, in particular, the severity of the triplet instabilities associated with each method. A notable feature of the DFT results within the TDA is their similarity across a wide range of different functionals. The uniformity of the TDA results suggests that some conventional evaluations may exploit error cancellations between approximations in the functional forms and those arising from triplet instabilities. The importance of an accurate treatment of correlation for evaluating spin–spin coupling constants is highlighted by this comparison.     

β-NMR and nuclear spin diffusion in a spatially disordered subsystem

The results of theoretical and experimental investigations of delocalization of nuclear polarization in spatially disordered media are presented. The experiment is based on the measurement of a depolarization of β-active ⁸Li impurity nuclei (β-nuclei) in the spatially disordered subsystem of ⁸Li-⁶Li nuclei in LiF single crystals. The process is determined by the dipole-dipole interaction in this subsystem and by its dipole interactions with nuclei of the ⁷Li¹⁹F matrix. It is effective in a wide range of external magnetic fields H ₀ = 200–3000 G owing to proximity of g-factors. The kinetics of a depolarization of β-nuclei at the ⁶Li concentration c = 0.15–10.06% in fields H ₀ = 200 and 1210 G is investigated. A satisfactory explanation of the results is based on the numerical-analytical simulation of the process.     

Snowballs of radioactive ions — nuclear spin polarization of core ions

Short-lived ions¹²B (beta-radioactive, T_1/2=20.3 ms) sustaining nuclear spin polarization were introduced into superfluid helium at 1.7 K. It was found that the¹²B ions were transported as charged entities under a static electric field and that the nuclear polarization was maintained throughout the lifetime of¹²B nuclei. Polarization of¹²B was determined through beta-NMR method. Snowball, a singly charged microcluster of helium atoms formed around an impurity ion, is responsible for the behaviour and thus constitutes a suitable environment for preserving nuclear polarization of the core ions¹²B. In a separate experiment snowballs were produced by implanting⁸Li (T_1/2=830 ms) into liquid helium and detected by means of alpha particles from the core ions to guarantee that the snowballs survive longer than the lifetime of¹²B.     

Manifestation of nuclear spin dependent P odd electron–nucleon interaction in atomic ytterbium

P odd effects caused by the nuclear spin dependent electron-nucleon interaction are considered. P-odd amplitudes are calculated for ¹S₀ → ³D_1,2 transitions in atomic ytterbium. This revised version was published online in August 2006 with corrections to the Cover Date.     

NMR spin–spin coupling constants in microhydrated ortho-aminobenzoic acid

The influence of the hydrogen-bond formation on the NMR spin–spin coupling constants, including the Fermi contact, the diamagnetic spin–orbit, the paramagnetic spin–orbit and the spin dipole term, has been investigated for the ortho-aminobenzoic acid microhydrated with up to three water molecules. The one-bond and two-bond spin–spin coupling constants for several intra-molecular and across-the-hydrogen-bond atomic pairs are calculated employing high-level density functional theory in combination with the B3LYP functional with two different types of extended basis sets for each level of microhydration. The spin–spin coupling constants, in general, vary inversely with the hydrogen bond length. The Fermi contact term is found to be the dominant contributor to the total value of spin–spin coupling constant followed by the paramagnetic spin–orbit term. The variations of Fermi contact term and atomic charge distribution with size of microhydration follow quite similar trend. The effect of explicit solvation provided by microhydration has also been compared briefly with that of bulk implicit solvation obtained through polarised continuum model and mixed microhydration/continuum approach.     

Electron–electron interaction induced spin thermalization in quasi-low-dimensional spin valves

We study the spin thermalization, i.e., the inter-spin energy relaxation mediated by electron–electron scattering in small spin valves. When one or two of the dimensions of the spin valve spacer are smaller than the thermal coherence length, the direct spin energy exchange rate diverges and needs to be regularized by the sample dimensions. Here we consider two model systems: a long quasi-1D wire and a thin quasi-2D sheet.     

Theory of spin polarization in mesoscopic spin–orbit coupling systems

We establish a general formalism of the bulk spin polarization (BSP) and the current-based spin polarization (CSP) for mesoscopic ferromagnetic and spin–orbit interaction (SOI) semiconducting systems. Based on this formalism, we reveal the basic properties of BSP and CSP and their relationships. The BSP describes the intrinsic spin polarized properties of devices. The CSP depends on both intrinsic parameters of device and the incident current. For the non-spin-polarized incident current with the in-phase spin-phase coherence, CSP equals to BSP. We give analytically the BSP and CSP of several typical nanodevice models, ferromagnetic nanowire, Rashba nanowire and rings. These results provide basic physical behaviors of BSP and CSP and their relationships.     

Persistent spin current in mesoscopic antiferromagnet spin chain with Dzyaloshinskii–Moriya interaction

By using the modified spin-wave and gauge invariant methods, we show that at zero temperature in the presence of an inhomogeneous magnetic field with magnitude B gives rise to a persistent magnetization current around a mesoscopic antiferromagnetic Heisenberg spin ring with the DM (Dzyaloshinskii–Moriya) interaction. The results show that the persistent magnetization current is vanishing at large $D_s/J$ ($D_s$ is reduced DM interaction and J is nearest exchange coupling) with $\alpha >1$ (α is a constant describing the energy gap of the spin system). The result also shows that under the homogeneous magnetic field there exists a non-zero spin current in the spin ring.     

Time-resolved spin dynamics in strained Zn1−xMnxSe/ZnSe spin superlattices

We use time-resolved spectroscopy to directly compare the spin dynamics in strained ZnMnSe epilayers and strained ZnMnSe/ZnSe spin superlattices. The spin-relaxation in these materials is observed to depend strongly on the concentration of the magnetic impurities. Surprisingly, however, no difference is observed between the spin-relaxation of excitons in the quasi-three-dimensional epilayers or the two-dimensional spin superlattices. Indeed, the spin-relaxation of excitons is also seen to be independent of the applied magnetic field or magnetization of the Mn-impurities.     

A review of current research on spin currents and spin–orbit torques

Spintronics is a new discipline focusing on the research and application of electronic spin properties. After the discovery of the giant magnetoresistance effect in 1988, spintronics has had a huge impact on scientific progress and related applications in the development of information technology. In recent decades, the main motivation in spintronics has been efficiently controlling local magnetization using electron flow or voltage rather than controlling the electron flow using magnetization. Using spin–orbit coupling in a material can convert a charge current into a pure spin current(a flow of spin momenta without a charge flow) and generate a spin–orbit torque on the adjacent ferromagnets. The ability of spintronic devices to utilize spin-orbit torques to manipulate the magnetization has resulted in large-scale developments such as magnetic random-access memories and has boosted the spintronic research area. Here in, we review the theoretical and experimental results that have established this subfield of spintronics. We introduce the concept of a pure spin current and spin-orbit torques within the experimental framework, and we review transport-, magnetization-dynamics-, and opticalbased measurements and link then to both phenomenological and microscopic theories of the effect. The focus is on the related progress reported from Chinese universities and institutes, and we specifically highlight the contributions made by Chinese researchers.     

Numerical simulation study about spin resonant depolarization due to spin—orbit coupling

Spin polarization phenomenon in lepton circular accelerators had been known for many years. It gives new approach for physicists to study about spin feature of fundamental particles and dynamics of spin-orbit coupling, such as spin resonances. We use numerical simulation to study the feature of spin under the modulation of orbital motion in electron storage ring. The various cases of depolarization due to spin-orbit coupling through emitting photon and misalignment of magnets in the ring are discussed.     

A tunable spatial spin splitter based on a spin–orbit-coupling modulated magnetic nanostructure

We investigate theoretically the spin-dependent Goos–Hänchen (GH) effect in a magnetic nanostructure modulated by spin–orbit coupling (SOC), which can be experimentally realized by depositing a ferromagnetic (FM) stripe and a Schottky-metal (SM) stripe on the top and bottom of an InAs/Al_xIn_1?xAs heterostructure, respectively. We consider two kinds of different SOCs (Rashba and Dresselhaus types), and calculate the GH shift and its spin polarization for the electrons across the device. Results show that the GH shift still is spin-polarized after including the SOC, and the behavior of the spin-polarized electrons can be manipulated by the Rashba and/or Dresselhaus SOC. These interesting properties provide an alternative scheme for spatially realizing spin injection into a semiconductor, and the magnetic nanostructure can be employed as a controllable spatial spin splitter for a spin-polarized source in spintronics.     

Conductance dips and spin precession in a nonuniform waveguide with spin–orbit coupling

An infinite waveguide with a nonuniformity, a segment of finite length with spin–orbit coupling, is considered in the case when the Rashba and Dresselhaus parameters are identical. Analytical expressions have been derived in the single-mode approximation for the conductance of the system for an arbitrary initial spin state. Based on numerical calculations with several size quantization modes, we have detected and described the conductance dips arising when the waves are localized in the nonuniformity due to the formation of an effective potential well in it. We show that allowance for the evanescent modes under carrier spin precession in an effective magnetic field does not lead to a change in the direction of the average spin vector at the output of the system.