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.     

Viscoelastic wave propagation in the viscoelastic single walled carbon nanotubes based on nonlocal strain gradient theory

In this paper, the viscoelastic wave propagation in an embedded viscoelastic single-walled carbon nanotube (SWCNT) is studied based on the nonlocal strain gradient theory. The characteristic equation for the viscoelastic wave in SWCNTs is derived. The emphasis is placed on the influence of the tube diameter on the viscoelastic wave dispersion. A blocking diameter is observed, above which the wave could not propagate in SWCNTs. The results show that the blocking diameter is greatly dependent on the damping coefficient, the nonlocal and the strain gradient length scale parameters, as well as the Winkler modulus of the surrounding elastic medium. These findings may provide a prospective application of SWCNTs in nanodevices and nanocomposites.     

冲击电流计线圈运动状态的分析

简要介绍了冲击电流计的工作原理,分析研究了冲击电流计的偏转线圈在磁场中的运动状态,并运用数理方法和电磁学知识推导出描述各种运动状态的物理表达式,揭示出偏转线圈的运动规律,对于仪器的调节和实验电路的设计具有重要意义.     

NA序列部分和的矩完全收敛性

讨论了NA序列部分和的矩完全收敛性,在一定条件下获得了NA序列矩完全收敛的充要条件,显示了矩完全收敛和矩条件之间的关系,将独立同分布随机变量序列矩完全收敛的结果推广到NA序列,得到了与独立随机变量序列情形类似的结果.     

Bounds on the magnetic moment of the τ-neutrino via the process e~ e-→νγ

Using Breit-Wigner resonance relation, bounds on the magnetic moment of the tau-neutrino are calculated through the reaction e e-→νγ at the neutral boson pole in the framework of a superstring-inspired E6 model which has one extra low-energy neutral gauge boson and a LRSM.     

转动惯量法在多轴疲劳本构关系预测中的应用

一些金属材料在承担多轴非比例加载过程时,会产生额外非比例附加强化或软化现象,这一现象往往会导致在评估疲劳寿命时因为材料本构关系的不确定而引起预测结果出现较大误差．因此基于单轴疲劳理论得出的寿命预测模型并不能准确地预测多轴非比例疲劳加载下的材料寿命．针对此问题,本文阐述了非比例附加强化效应产生的原因及结果,结合转动惯量法的理论和塑性增量法,建立了预测多轴低周疲劳加载下循环应力-应变曲线的数值计算模型．利用316L 不锈钢试样在5 种加载路径下的实验数据对预测结果进行了验证,结果表明该模型具有良好的预测有效性及精度．     

A giant enhancement of magnetic moment in a ternary three-shell icosahedral cluster: Fe@Mn12@Au20

ABSTRACT

The average magnetic moment per atom of Mn₁₃ cluster is expected to be enhanced by doping or coating with a shell. Several ternary core–shell icosahedral clusters TM@Mn₁₂@Au₂₀ were constructed by combining substituting the central Mn with VIII elements (Fe, Co, Ni, Ru, Rh, Pd and Pt) and coating with a icosahedral Au₂₀ shell, and systematically studied by using the first-principles density functional method. Compared to Mn₁₃, Fe@Mn₁₂@Au₂₀ cluster shows a giant enhancement on total magnetic moment (52?µ_B) which can be greatly attributed to the ferromagnetic coupling between spin moments of atoms. Coating with Au₂₀ shell enlarged the average distances of TM-Mn and Mn-Mn and is a useful way to change the magnetic coupling style. By analysis of density of states and electron localisation functional, we can conclude that the weak hybridisation between Fe and Mn in Fe@Mn₁₂@Au₂₀ is propitious to maintain their original direction of spin moments of atoms and then form ferromagnetic coupling.     

The structural,electronic and magnetic properties of Ag4M and Ag4MCO (M = Sc–Zn) clusters

The structures, spectra and electronic and magnetic properties of Ag₄M and Ag₄MCO (M?=?Sc–Zn) clusters have been studied using density functional theory and CALYPSO structure searching method. Structural searches show that M atoms except Zn tend to occupy the highest coordination position in the ground state Ag₄M and Ag₄MCO clusters. Carbon monoxide is most easily adsorbed on Ag atom of Ag₄Zn and M atom of other Ag₄M. Infrared and Raman spectra, photoabsorption spectra and photoelectron spectra of Ag₄M and Ag₄MCO clusters are forecasted and can be used to identify these clusters from experiment. Analysis of electronic properties indicates that the adsorption of CO on Ag₄M clusters changes the zero vibrational energy (ZPVE) and increases stability of the host clusters. Dopant atoms except for Zn improve the stability of silver cluster. The Ag₄Ni cluster shows high chemical activity and maximum adsorption energy for carbon monoxide. Magnetism calculations reveal that the magnetic moment of Ag₄M (M?=?Mn–Ni) cluster adsorbed by carbon monoxide is decreased by 2 μ_B. The change of magnetic moment makes it possible to be used as a nanomaterial for carbon monoxide detection. Simultaneously, it is found that the adsorption of CO on Ag₄Cu cluster is a physical adsorption.     

Tunable magnetism through edge functionalization in zigzag green phosphorene nanoribbons

Ab initio density-functional theory calculations with spin polarization are performed to explore magnetic properties in zigzag green phosphorene nanoribbons (ZGPNRs) with no passivation or edge-saturated by H, OH and O chemical species. It is found that antiferromagnetic order at intra-edges is the most energetically favorable for the pristine and oxygen passivated ribbons, while H- or OH-saturated ZGPNRs show nonmagnetic order. It indicates that edge states arising from the unsaturated bonds are vital for the formation of the magnetic moment in the ZGPNRs. The magnitude of the edge magnetism in the pristine and O-saturated ZGPNRs is comparable to that in zigzag black phosphorene nanoribbons. Electronic band structures, spin densities and spd-orbital projected density of states for the studied pristine and O-passivated ZGPNRs are further analyzed to study their electronic properties. The magnetic and electronic properties discovered in the ZGPNRs may suggest potential applications in future spintronics and electronics.     

Microwave spectrum,centrifugal perturbation,dipole moment,and conformation of 4-methyl-1,3-dioxane

The microwave spectrum of 4-methyl-1,3-dioxane is studied in a frequency range from 16 GHz to 40 GHz. The rotational transitions of a-, b-, and c-types with J ≤ 57 are identified. The rotational constants (MHz) A = 4802.335(2), B = 2376.163(1), C = 1738.852(1) and the quartic constants of the centrifugal distortion are found for the ground vibrational state of the molecule. The components of the dipole moment (D) μ _a = 0.73(1), μ_b = 1.32(1), μ_c = 1.36(1) and the total dipole moment μ = 2.03(1) are determined. The experimental data obtained correspond to the chair conformation of the molecule with the equatorial orientation of the methyl group.