Spin and orbital magnetic moments and spin anisotropy energies of light rare earth atoms embedded in graphene: A first-principles study

The geometries, electronic structures, spin magnetic moments (SMMs), orbital magnetic moments (OMMs) and spin anisotropy energies (SAEs) of light rare earth atoms (La, Ce, Pr, Nd, Pm, Sm, Eu, and Gd) embedded in graphene were studied by using first-principles calculations based on Density Functional Theory (DFT). The spin-orbital coupling effect was taken into account and GGA+U method was adopted to describe the strongly localized and correlated 4f electrons. There is a significant deformation of the graphene plane after doping and optimization. The deformation of Gd doped graphene is the largest, while Eu the smallest. The results show that the valence is +3 for La, Ce, Pr, Nd, Pm, Sm and Gd, and +2 for Eu. Except Eu and Gd, there are obvious OMMs. When the spin is in the Z direction, the OMMs are −0.941 μ_B, −1.663 μ_B, −3.239 μ_B, −3.276 μ_B and −3.337 μ_B for Ce, Pr, Nd, Pm and Sm, respectively, and point the opposite direction of SMMs. All the doped systems except Gd show considerable SAEs. For Ce, Pr, Nd, Pm, Sm, and Eu, the SAEs are −0.928 meV, 20.941 meV, −8.848 meV, 7.855 meV, 75.070 meV and 0.810 meV, respectively. When the spin orientation is different, different orbital angular moments lead to apparent charge density difference of the 4f atoms, which can also explain the origin of SAEs.     

Reprint of : Spin polarization induced by an electric field in the presence of weak localization effects

We evaluate the spin polarization (Edelstein or inverse spin galvanic effect) and the spin Hall current induced by an applied electric field by including the weak localization corrections for a two-dimensional electron gas. We show that the weak localization effects yield logarithmic corrections to both the spin polarization conductivity relating the spin polarization and the electric field and to the spin Hall angle relating the spin and charge currents. The renormalization of both the spin polarization conductivity and the spin Hall angle combine to produce a zero correction to the total spin Hall conductivity as required by an exact identity. Suggestions for the experimental observation of the effect are given.     

Biselective refocusing pulses and the SERF experiment

The SERF experiment is a variant of the homonuclear J-resolved experiment, in which a single coupling constant is measured. It consists of a single chemical shift selective excitation that is followed by a biselective spin echo. Recent articles mention the existence of artefacts in SERF spectra that are supposedly related to pulse imperfections. This article presents a detailed study of the biselective refocusing pulses. It also reports a method for predicting the position and amplitude of the expected and unexpected 2D spectral peaks in SERF spectra. Artefacts can be partially eliminated by phase cycling or by the introduction of static field gradient pulses in the acquisition sequence. A procedure to obtain of pure absorption peaks in SERF spectra is proposed.     

Triplet pairing states with equal spins in ferromagnet/superconductor heterojunctions for noncollinear magnetizations

Four-component Bogoliubov-de Gennes equations are applied to study tunneling conductance spectra of ferromagnet/ferromagnet/d-wave superconductor (F₁/F₂/d-wave S) tunnel junctions and to find out signs of spin-triplet pairing correlations induced in the proximity structure. The pairing correlations with equal spins arises from the novel Andreev reflection (AR), which requires at least three factors: the usual AR at the F₂/S interface, spin flip in the F₂ layer, and superconducting coherence kept up in the F₂ layer. Effects of angle α between magnetizations of the two F layers, polarizations of the F₁ and F₂ layers, the thickness of the F₂ layer, and the orientation of the d-wave S crystal on the tunneling conductance are investigated. A conversion from a zero-bias conductance dip at α = 0 to a zero-bias conductance peak at a certain value of α can be seen as a sign of generated spin-triplet correlations.     

Gap-behavior in the vicinity of a saturation transverse field

We have studied the behavior of the energy gap of the 1D AF spin- XXZ model in a transverse magnetic field (h) using the exact diagonalization technique. The ground state phase diagram consists of two spin-flop and paramagnetic phases. Using a modified finite-size scaling approach, we have computed the critical exponent of the energy gap in the vicinity of the critical transverse field h_c(Δ). Our numerical results confirm that the continuous phase transition from the spin-flop phase to the paramagnetic one is in the universality class of the Ising model in the transverse field (ITF). By applying conformal estimates of a small perturbation (h≪1), we have also justified our numerical results.     

Control of electron spin–orbit anisotropy in pyramidal InAs quantum dots

We investigate the electron spin–orbit interaction anisotropy of pyramidal InAs quantum dots using a fully three-dimensional Hamiltonian. The dependence of the spin–orbit interaction strength on the orientation of externally applied in-plane magnetic fields is consistent with recent experiments, and it can be explained from the interplay between Rashba and Dresselhaus spin–orbit terms in dots with asymmetric confinement. Based on this, we propose manipulating the dot composition and height as efficient means for controlling the spin–orbit anisotropy.     

Is Electrostatics Sufficient to Describe Hydrogen‐Bonding Interactions?

The stability and geometry of a hydrogen‐bonded dimer is traditionally attributed mainly to the central moiety A?H???B, and is often discussed only in terms of electrostatic interactions. The influence of substituents and of interactions other than electrostatic ones on the stability and geometry of hydrogen‐bonded complexes has seldom been addressed. An analysis of the interaction energy in the water dimer and several alcohol dimers—performed in the present work by using symmetry‐adapted perturbation theory—shows that the size and shape of substituents strongly influence the stabilization of hydrogen‐bonded complexes. The larger and bulkier the substituents are, the more important the attractive dispersion interaction is, which eventually becomes of the same magnitude as the total stabilization energy. Electrostatics alone are a poor predictor of the hydrogen‐bond stability trends in the sequence of dimers investigated, and in fact, dispersion interactions predict these trends better.     

石墨烯条带的电子结构与性质:电场及长度效应

在密度泛函理论(DFT)和含时密度泛函理论(TDDFT)的基础上对宽度上含有8个zigzag链的石墨烯条带(8-ZGNR)的基态和激发态的性质进行了理论研究,着重考察了条带长度及电场的影响.B3LYP杂化泛函的计算结果显示:在基态上,8-ZGNR的最低能量态并不具有磁性,随着长度的增加,才会显示出反铁磁的性质.静电场的加入使8-ZGNR显示出反铁磁性和半金属性.在激发态上,诱导电子会随着外激光脉冲的变化而发生移动和变化,但是相比而言,α自旋电子更容易被激发而产生较明显的诱导电子密度,而β自旋电子则更容易脱离外激光场的控制而产生非绝热现象.     

Rapid,simple and selective determination of 2,4-dinitrophenol by molecularly imprinted spin column extraction coupled with fluorescence detection

A rapid, simple and selective method based on molecularly imprinted, spin column extraction coupled with fluorescence detection was successfully established for the determination of 2,4-dinitrophenol in serum samples. The 2,4-dinitrophenol imprinted polymers exhibited highly selective recognition for the template molecule and the maximum adsorption capacity was 138.9 mg/g. The results indicated that when water is used as the loading solution, only 2,4-dinitrophenol could be adsorbed on the spin column without the remaining structural analogs（2-nitrophenol, 4-nitrophenol and phenol）. After eluting with acetonitrile/acetic acid（9/1, v/v）, 2,4-dinitrophenol in serum samples could be determined by using the fluorescence spectrometer, based on the fluorescence enhancement of fluorescein by the template molecule. Under the optimal conditions, the spiked recovery ranged from 95.8% to 103.4% and the detection limit was 1 nmol/L. The results confirmed the reliability and practicality of the protocol and revealed a good perspective of this method for biological sample analysis.