Half-metallic ferromagneticWeyl fermions related to dynamic correlations in the zinc-blende compound VAs

The realization of 100%polarized topologicalWeyl fermions in half-metallic ferromagnets is of particular importance for fundamental research and spintronic applications.Here,we theoretically investigate the electronic and topological properties of the zinc-blende compound VAs,which was deemed as a half-metallic ferromagnet related to dynamic correlations.Based on the combination of density functional theory and dynamical mean field theory,we uncover that the half-metallic ferromagnet VAs exhibits attractive Weyl semimetallic behaviors which are very close to the Fermi level in the DFT+U regime with effect U values ranging from 1.5 eV to 2.5 eV.Meanwhile,we also investigate the magnetization-dependent topological properties;the results show that the change of magnetization directions only slightly affects the positions of Weyl points,which is attributed to the weak spin–orbital coupling effects.The topological surface states of VAs projected on semi-infinite(001)and(111)surfaces are investigated.The Fermi arcs of all Weyl points are clearly visible on the projected Fermi surfaces.Our findings suggest that VAs is a fully spin-polarized Weyl semimetal with many-body correlated effects in the effective U values range from 1.5 eV to 2.5 eV.

1D Ferromagnetic Interaction of 2-Iodo Nitronyl Nitroxide Radical Confirmed by Spin Density Calculation

A supramolecular 1D ferromagnetic system was studied experimentally as well as theoretically.Hybrid density functional theory（DFT） calculations were based on the X-ray analysis.The results of DFT calculations and McConnell mechanism have contributed to the understanding of the factors governing the exchange coupling of magnetism in the crystal packing.Both the experimental evidence and theoretical calculation indicate that spin density in 2-iodo nitronyl nitroxide（INN） radicals confirms 1D ferromagnetic chain with inter-chain antiferromagnetic interaction.

具有磁弹耦合的本征多铁半导体:单分子层MoTeX(X=F,Cl,Br,I)

同时具有铁磁性与铁弹性的二维材料为磁性控制提供了全新机制,即通过切换材料的铁弹态控制磁化方向.源自半填充3d轨道的大磁矩和自发结构极化,使单分子层MoTeX(X=F,Cl,Br,I)成为潜在的磁弹性多铁材料.本文基于第一性原理计算,系统地研究了单分子层MoTeX (X=F,Cl,Br,I)的铁磁性、铁弹性以及磁弹耦合性质.计算结果表明单分子层MoTeX为本征半导体,同时具有铁磁性和铁弹性.单分子层MoTeX的面内磁晶各向异性能显著,较高的磁晶各向异性能表明其具有抵抗热扰动的能力,能在有限温度下维持长程磁有序.另外,单分子层MoTeX的易磁化轴均沿着平面内方向.单分子层MoTeX在铁弹性转变过程中表现出相同幅度但符号相反的平面内磁各向异性能,意味着面内易磁化轴随铁弹态的转换旋转了90°.另外,其铁弹转换势垒(0.180—0.226 eV/atom)适中,表明单分子层MoTeX在室温下的可逆铁弹性转换和平面内易磁化轴的可逆转换.本文提出了一种二维本征多铁半导体材料,为多功能自旋电子器件提供了新候选材料.

关于Planar Ferromagnets and Antiferromagnets泛函的径向极小元的注记

就Bethuel,Brezis和Helein提出的问题讨论了Planar Ferromagnets and Antiferromagnets泛函在H={u(x)=(sinf(r)|xx|,cosf(r))∈H1(B1,S2);f(0)=0,f(1)=2π,r=|x|}中的径向极小元的一些性质,其中包括此泛函的径向极小元的零点的分布及若干个上界估计,并给出了这一问题的肯定回答.

Theoretical investigations of half-metallic ferromagnetism in new Half-Heusler YCrSb and YMnSb alloys using first-principle calculations

Structural,electronic,and magnetic properties of new predicted half-Heusler YCrSb and YMnSb compounds within the ordered MgAgAs Clb-type structure are investigated by employing first-principal calculations based on density functional theory.Through the calculated total energies of three possible atomic placements,we find the most stable structures regarding YCrSb and YMnSb materials,where Y,Cr(Mn),and Sb atoms occupy the(0.5,0.5,0.5),(0.25,0.25,0.25),and(0,0,0) positions,respectively.Furthermore,structural properties are explored for the non-magnetic and ferromagnetic and anti-ferromagnetic states and it is found that both materials prefer ferromagnetic states.The electronic band structure shows that YCrSb has a direct band gap of 0.78 eV while YMnSb has an indirect band gap of 0.40 eV in the majority spin channel.Our findings show that YCrSb and YMnSb materials exhibit half-metallic characteristics at their optimized lattice constants of 6.67 and 6.56 ,respectively.The half-metallicities associated with YCrSb and YMnSb are found to be robust under large in-plane strains which make them potential contenders for spintronic applications.

Ferromagnetism in ZnO with(Mn,Li) codoping

First-principles calculations were performed to investigate the magnetic properties of Zn（Mn,Li）O based on the Perdew-Burke-Ernzerhof form of the generalized gradient approximation.Antiferromagnetic（AFM） ordering is the ground state in Mn-doped ZnO system without the codopant of Li,while seven different geometrical configurations of Zn（Mn,Li）O prefer stable ferromagnetic（FM） ordering.We found that dopant Li can effectively change the magnetic coupling in the ZnMnO system.The Curie temperature（TC） of FM ordering depends on the geometric configuration,and the highest T C is about 1388 K.The FM stabilization is greatly affected by Mn-Mn distance rather than by the position of dopant Li.We propose that dopant Li mediates FM coupling through a double exchange interaction or an RKKY interaction when Li is located,respectively,near or far from Mn ions.

Theoretical Study on the Ferromagnetism of Cr-doped In_2O_3

Density functional theory （DFT） calculations are performed to investigate the electronic structure and ferromagnetism of （In, Cr）2O3. The densities of states suggest that the Cr dopants provide nearly 100% polarization of the conduction carriers and the ferromagnetic ground state in Cr-doped In2O3 can be explained from p-d hybridization mechanism. The calculation results also show that the ferromagnetism is strengthened in the presence of oxygen vacancy.

Longitudinal Susceptibility of S=1/2 Low-Dimensional Heisenberg Ferromagnet in a Magnetic Field

Longitudinal susceptibifity of the spin-1/2 low-dimensional Heisenberg ferromagnet in a magnetic field, is studied by the Green＇s function method within the random phase approximation. The static and dynamic longitudinal susceptibilities are calculated in the low- and high-field regions. Power laws for the position and height of the static susceptibility maximum are shown not to support the predictions of Landau theory.

Coexistence of Superconductivity and Ferromagnetism in Superconducting HoMo₆S₈

This work focuses on the theoretical investigation of the coexistence of superconductivity and ferromagnetism in the superconducting HoMo6S8. By developing a model Hamiltonian for the system and using the Green’s function formalism and equation of motion method, we have obtained expressions for superconducting transition temperature (Tc), magnetic order temperature (Tm), superconductivity order parameter (D) and magnetic order parameter (η). By employing the experimental and theoretical values of the parameters in the obtained expressions, phase diagrams of energy gap parameter versus transition temperature, superconducting transition temperature versus magnetic order parameter and magnetic order temperature versus magnetic order parameter are plotted separately. By combining the phase diagrams of superconducting transition temperature versus magnetic order parameter and magnetic order temperature versus magnetic order parameter, we have demonstrated the possible coexistence of superconductivity and ferromagnetism in superconducting HoMo6S8.

磁性薄膜的次表面自旋波分布及影响因素分析

为了了解铁磁性薄膜中局域自旋波的性质,基于海森堡模型利用量子格林函数方法对铁磁性薄膜的自旋波分布进行了研究,分析了外部物理因素(温度和外磁场)和薄膜表面性质(表面各向异性和表面交换耦合)对表面布里渊区内次表面自旋波存在区域的影响,并比较了表面与次表面自旋波性质的差异.结果表明:温度和外磁场对次表面自旋波存在区域的影响规律相似,而表面各向异性和表面交换耦合对次表面自旋波存在区域的影响规律相似;次表面自旋波的存在区域始终小于表面自旋波的存在区域.

Room-temperature ferromagnetism and piezoelectricity in metalfree 2D semiconductor crystalline carbon nitride

Two-dimensional(2D)materials that combine ferromagnetic,semiconductor,and piezoelectric properties hold significant potential for both fundamental research and spin electronic devices.However,the majority of reported 2D ferromagnetic-semiconductor-piezoelectric materials rely on d-electron systems,which limits their practical applications due to a Curie temperature lower than room temperature(RT).Here,we report a high-crystallinity carbon nitride(CCN)material based on sp-electrons using a chemical vapor deposition strategy.CCN exhibits a band gap of 1.8 eV and has been confirmed to possess substantial in-plane and out-of-plane piezoelectricity.Moreover,we acquired clear evidences of ferromagnetic behavior at room temperature.Extensive structural characterizations combined with theoretical calculations reveal that incorporating structural oxygen into the highly ordered heptazine structure causes partial substitution of nitrogen sites,which is primarily responsible for generating room-temperature ferromagnetism and piezoelectricity.As a result,the strain in wrinkles can effectively modulate the domain behavior and piezoelectric potential at room temperature.The addition of RT ferromagnetic-semiconductor-piezoelectric material based on sp-electrons to the family of two-dimensional materials opens up numerous possibilities for novel applications in fundamental research and spin electronic devices.

Effect of Transverse Correlation Function on the Thermodynamic Quantities of Ferromagnetic Systems

The effect of transverse correlation between spins on the thermodynamic properties of ferromagnetic systems is investigated in details. Qualitatively, at finite temperature the transverse correlation reflects the short-range interaction between spins, so that lowers the internal energy and consequently raises the free energy. It also means the introduction o[ some ordering, and hence lowers the entropy. It is depressed by the field which forces the spins to turn to the field direction, so that it decreases with the field when temperature is fixed. The low-temperature expansion of the energy shows that the inclusion of the transverse correlation at least partly considers the interaction between spin waves.

几种电子陶瓷材料的研究进展与应用前景

电子科学,信息技术发展日新月异,高速奔向集成化和微型化。在电子产品中,元器件是其重要的组件之一。所以对核心元件提出更高的标准:必须具有高速,微型,轻薄,高可靠性等特点。电子元器件的核心技术就是如何利用功能陶瓷材料的电、磁、声、光、力、热等特性。元器件的发展趋势是小型化、片式化、多层化、模块化、集成化和多功能化,以及高性能低花费,方便使用。本文综合介绍了微波介电,铁电压电,磁性以及热释电等新型功能陶瓷材料,同时也介绍了最新的研究进展及可能的应用前景。

Cr掺杂纤锌矿GaN的磁性和光学性质

采用自旋极化密度泛函理论方法,对Cr掺杂纤锌矿GaN的能带结构和态密度进行计算,通过计算的能带结构和光学线性响应函数,系统讨论了Cr掺杂对纤锌矿GaN电子结构、磁学和光学属性的影响。计算结果显示:Cr掺杂纤锌矿GaN的反铁磁态具有半金属特征,铁磁态具有金属特性和磁性,磁矩主要源于费米能级附近的Cr 3d和N 2p能带发生劈裂导致自旋向上和自旋向下的电子的态密度不同所致。光学性质计算结果显示,Cr掺杂纤锌矿GaN的费米能级附近出现极大的介电峰,具有优异的发光性能,峰值对应于紫外波段,在高能区吸收峰发生了红移现象,在低能区红外波吸收增强。理论计算表明,Cr掺杂纤锌矿GaN可能是一种性能优异的磁光材料。

叠氮桥对双核镍配合物磁性影响的密度泛函理论研究

结合对称性破损(BS)方法,采用不同的密度泛函理论(DFT)对反铁磁性μ-1,3-N3-Ni(II)叠氮配合物[LNi2(N3)](Cl O4)2(L=pyrazolate)的磁特性进行了研究.结果显示,杂化密度泛函理论(HDFT)的计算结果与实验数据非常吻合,能够准确描述配合物的磁特性.磁轨道研究结果表明,配合物表现出较大的单占据轨道能量劈裂(0.93-0.99 e V),显示配合物的单占据轨道去简并化程度较大,且配合物中的2个磁通道(叠氮基、配体pyrazolate)中都分别存在有氮原子之间的p轨道重叠,这些都使得体系表现为反铁磁耦合作用.另外,配合物的磁性与叠氮桥和两金属离子间形成的二面角(τ,Ni-N-N-N-Ni)密切相关,τ从-55.38°逐渐变化到-1.5°的过程中,其反铁磁性逐渐增强,交换耦合常数(Jab)的绝对值逐渐增大,并在-11.95°处达到最大值(Jab=-151.02 cm-1).在此过程中,配合物中叠氮桥及其所连接的2个Ni离子与pyrazolate基配体L-中的2个桥原子N(4)、N(5)形成的七元环共平面性不断增强,即共平面性会诱导增强体系的反铁磁相互作用.

磁阀式可控电抗器磁化特性研究

磁阀式可控电抗器(MCR)的磁化特性是其理论计算的基础。通过对MCR工作特性的分析,首先基于MATLAB/cftool提出了一种用来描述MCR铁磁材料磁化特性的高精度拟合函数。结果发现,由于磁阀的存在,使得所提出的高精度拟合函数以及目前学者们所研究的具有相对高精度的拟合函数都没法应用到MCR磁化特性的求解之中。基于此,又提出了一种形式简单、精度较高的拟合函数。并求解了基于理想小斜率和基于该拟合函数的具有单级磁阀、双级磁阀和连续磁阀的MCR磁化特性。最后通过与实验数据的比较,发现该拟合函数不仅能够非常好的逼近铁磁材料的磁化曲线,而且基于该拟合函数求得的MCR的磁化曲线更贴近其实际磁化曲线,验证了理论分析的正确性。

分形理论在中压电网故障辨识中的应用

通过对中压电网常见的几种故障(铁磁谐振、消弧线圈串联谐振以及单相接地)发生后各馈线零序电流暂态过程的特点进行分析,得出“不同故障情况下电网暂态过程中出线零序电流具有不同分形特征”的结论。基于这一结论,提出了具有学习功能的故障概率函数测度法来实现故障的分类辨识。通过ATP仿真,对一电压等级为10 kV的配电网模型进行验证计算,结果表明该算法的正确性和可靠性,并且可在现有故障选线的硬件平台上实现。

镍掺杂ZnO的半金属铁磁性质和光学性质的研究

采用基于局域密度泛函理论的第一原理平面波超软膺势法,研究了纯净ZnO和Ni掺杂ZnO后的能带结构、电子态密度以及光学性质,结果表明:Ni掺杂ZnO后存在自旋极化,体系表现出半金属铁磁性质,可以实现自旋极化载流子的注入,并且在可见光区和紫外光区(1.98 eV～5.61 eV)的吸收系数显著提高.

横向磁场中软铁磁矩形薄板的非线性混沌振动

对处于横向均匀磁场中四边简支的软铁磁矩形薄板,在横向均布载荷作用下,主要考虑因磁化和涡电流引起的磁场力作用,由伽辽金法推导出磁弹性振动微分方程,求得了系统的同宿轨道参数方程;并推导和求解了振动系统的同宿轨道的Melnikov函数,给出了判断该系统发生Smale马蹄变换意义下混沌振动的条件和混沌判据,进一步应用Matlab程序对系统的混沌特性进行了数值模拟,得到相应的相图、庞加莱截面图和时程曲线图,验证了混沌现象的存在。

有限温度下一维绝缘铁磁链的磁振子寿命

在一维绝缘铁磁链系统基础上建立了一个磁振子-声子相互作用模型.利用格林函数方法研究了有限温度时磁振子-声子相互作用下的一维绝缘铁磁链的磁振子衰减,计算了在布里渊区的磁振子衰减-ImΣ(1)(k)曲线.发现在布里渊区边界区域磁振子衰减最明显.讨论了各项参数的变化及不同的温度对磁振子衰减的影响.根据关系式-ImΣ(1)(k)=(2τ)可以对磁振子寿命进行判断。