Studies on Electronic Structure and Magnetic Properties of an Organic Magnet with Metallic Mn^2＋ and Cu^2＋ Ions

The electronic structure and the magnetic properties of the non-pure organic ferromagnetic compound MnCu(pbaOH)(H2O)3 with pbaOH=2-hydroxy-1, 3-propylenebis (oxamato) are studied by using the density-functional theory with local-spin-density approximation. The density of states, total energy, and the spin magnetic moment are calculated. The calculations reveal that the compound MnCu(pbaOH)(H2O)3 has a stable metal-ferromagnetic ground state, and the spin magnetic moment per molecule is 2.208 μa, and the spin magnetic moment is mainly from Mn ionand Cu ion. An antiferromagnetic order is expected and the antiferromagnetic exchange interaction of d-electrons of Cu and Mn passes through the antiferromagnetic interaction between the adjacent O, 0, and N atoms along the path linking the atoms Cu and Mn.     

ab initio Study of Electronic Structure and Magnetic Properties of a Novel Two-Dimensional Copper(II)-Radical Complex [Cu(NTTmPy)2(N3)2]n

The full-potential linearized augmented plane wave (FPLAPW) method with the generalized gradient approximations (GGA) is applied to study the compound [Cu(NTTmPy)₂(N₃)₂]_n (NITmPy=2-(3'-Pyridy1)-4, 4, 5, 5-tetramethylimidazolin-1-oxy1-3-oxide). The total density of states (DOS) and the partial density of states (pDOS) are calculated to explain the electronic and the magnetic properties of [Cu(NTTmPy)₂(N₃)₂]_n. It is found that [Cu(NTTmPy)₂(N₃)₂]_n is stable in the ferromagnetic state and the magnetic moment of the molecule mainly comes from the Cu atoms (0.518 μ_B) with partial contribution from N, O atoms of nitronyl nitroxide radicals. There exist orbital hybridization between 3d orbital of Cu and p orbitals of N(1) (from pyridyl rings of the NITmPy ligands) and N(4) (from azido group) and the weak direct exchange interactions between Cu and O atoms of nitronyl nitroxides. In addition, the bridging carbon atom (C(6)) carries a significant negative spin density (-0.019μ_B). The sign alternation of the magnetic moment along the pyridyl ring is obtained, which agrees with experiments.     

The first-principle study on the electronic structure and magnetic properties of polymer Cu(HCO 2 )(NO 3 )(pyz) {pyz = Pyrazine}

The first principle method was applied to study the electronic structure and magnetic properties of the compound of Cu(HCO₂)(NO₃)(pyz). The density of states, the electronic structure and the spin magnetic moments are calculated. The results reveal that the compound has a ferromagnetic interaction arising from the bridging μ- HCO₂⁻ and pyz ligands, and the ferromagnetic properties come from the spin delocalization effect. The spin magnetic moment per molecule mainly comes from the Cu ion, but has little contribution from O, N and C anion.     

Ab initio Study of Electronic Structure and Magnetic Properties of Two Novel Neptunium （V） Sulfates： iaK3（ipO2）4（SO4）4（H2O）2 and iaipO2SO4H2O

Ab initio within the full potential linearized augmented plane wave （FP-LAPW） method with the GGA＋U approach is applied to study the electronic structures of two compounds NaK3（NpO2）4（SO4）4（H2O）2 and NaNpO2SO4H2O. The present calculations show that the major part of the spin magnetic moment in these two compounds is from Np（V） ions, and the origin of the cation-cation interactions between Np comes from the spin polarization effect within Np-ONv-Np bonds.     

Pr2(Fe0.8Co0.2)14B磁结构的中子衍射研究

本文报道用中子衍射测定的含硼稀土过渡族金属间化合物Pr₂(Fe_0.8Co_0.2)₁₄B的晶体结构与磁结构。将中子三轴谱仪用作二轴粉末衍射仪,在室温测该化合物粉末样品的中子衍射强度,用轮廓精化法弥合衍射数据。该化合物属Nd₂Fe₁₄B类四方结构,α=8.8110?,c=12.2307?。设Pr,Fe和Co原子磁矩间为铁磁耦合,同一晶位的Fe,Co原子磁矩相等,存在沿c轴的易磁化 关键词：     

层状氧化钼的电子结构、磁和光学性质第一原理研究

按照基于自旋密度泛函理论的赝势平面波第一原理计算方法,理论研究了两种层堆叠结构氧化钼(正交和单斜MoO_3)的电子结构、磁性和光学特性,探讨其作为电致变色材料或电磁材料在光电子器件中的技术应用.采用先进的半局域GGA-PW91和非局域HSE06交换相关泛函精确计算晶体结构和带隙宽度.计算得出较低密排面解离能,表明两种层状氧化钼的单片层很容易从体材料上剥落.能带结构和投影态密度分析表明:导带底和价带顶电子态主要来自于层平面方向成键的原子轨道,呈现典型的二维电子结构特征.无缺陷的MoO_3块体材料具有明显的磁矩,O空位会导致磁矩增加;由Mo原子和顶点氧原子产生的亚铁磁耦合磁矩是MoO_3层状材料磁性的主要来源;层状氧化钼在可见光区具有明显的光吸收响应,光吸收谱表现出显著的各向异性并在带电时发生明显的蓝移或形成新的低频可见光吸收峰.计算结果证明层状氧化钼具有明显的电致变色和磁控性能,为设计高性能电磁或光电子功能材料提供了理论依据和技术数据.     

Neutron scattering studies on heavy-fermion superconductors

We review recent neutron scattering studies on uranium-based heavy-fermion superconductors. The coupling between magnetic and superconducting order parameters was observed in UPt₃, UPd₂Al₃, URu₂Si₂, and UNi₂Al₃. In UPd₂Al₃, the superconducting gap appears in the spin excitation spectra. These results are indicative of the strong interplay between magnetism and superconductivity. We also report the unusual behaviors of the weak antiferromagnetic ordering, the long-range magnetic correlation in UPt₃ at ultra-low temperatures, and the pressure-induced magnetic transition from the weak (0.02μ_B/U) to a high moment state (0.4μ_B/U) at 1.5 GPa in URu₂Si₂.     

Electronic and Magnetic Properties of Double Perovskite Ca2CrSbO6

First-principles calculations have been performed for the study of the electronic band structure and ferromagnetic properties of double perovskite Ca2CrSbO6. The density of states, total energy, spin magnetic moment, and charge density were calculated and analyzed in details. It is found that Ca2CrSbO6 has a stable ferromagnetic ground state and the spin magnetic moment per molecule is about 2.99#B. The chromium contributes the most in the total magnetic moments. The results indicate that Ca2CrSbO6 is half-metallic.     

Co_(2~-)基Heusler合金Co_2FeAl_(1–x)Si_x(x=0.25,x=0.5,x=0.75)的结构、电子结构及热电特性的第一性原理研究

运用基于密度泛函理论的第一性原理方法,对Co_2FeAl_(1–x)Si_x(x=0.25, 0.5, 0.75)系列Heusler合金的电子结构、四方畸变、弹性常数,声子谱以及热电特性进行了计算研究.结果显示, Co_2FeAl_(1–x)Si_x系列合金的电子结构均为半金属特性,向下自旋态(半导体性)均呈现良好的热电特性,并且随着硅原子浓度的增加功率因子随之增加.计算的声子谱不存在虚频,均满足动力学稳定性条件,弹性常数均满足玻恩稳定性条件,机械稳定性均良好.随着晶格常数c/a的比值变化,体系的能量最低点均出现在c/a=1处,即结构稳定性不随畸变度c/a的变化而变化,说明不存在马氏体相变.此系列合金薄膜的电子结构呈现较高的自旋极化率,在替代浓度x=0.75时自旋极化率达到100%,且当x=0.75时薄膜在畸变度c/a=1.2时存在马氏体相变.随着晶格畸变度的改变,总磁矩也发生变化,且主要由Fe和Co两种过渡金属原子的磁矩变化所决定.     

Electronic Structure and Magnetic Properties of Cu[C(CN)3]2 and Mn[C(CN)3]2 Based on First Principles

The electronic structure and the magnetic properties of the molecule-based ferromagnets Cu[C(CN)₃]₂ and Mn[C(CN)₃]₂ are studied accordingto first principles within density-functional theory (DFT) and the full potential linearized augmented plane wave (FP-LAPW) method. The total energy, atomic spin magnetic moments, and density of states (DOS) of Cu[C(CN)₃]₂ and Mn[C(CN)₃]₂ are all calculated. The calculations reveal that the compounds have a stable ferromagnetic ground state and half-metallic properties. The total spin magnetic moment is 1.0 μ_B for Cu[C(CN)₃]₂ and 5.0 μ_B for Mn[C(CN)₃]₂ per molecule, the magnetic moment mainly comes from metal atoms, although there is a slight contribution from N and C atoms.     

PrNi$lt;sub$gt;2$lt;/sub$gt;的磁和磁热性能研究

在一些磁性材料内, 磁性离子间交换作用和磁性离子的自旋涨落对材料磁性有影响. 本文根据磁比热实验值确定了晶场参数后, 利用包含自旋涨落的交换作用有效场H_m= n₀ (1 + γ T + β e^{ω T})M, 计算了PrNi₂晶体晶场能级的Zeeman劈裂. 在温度为3.8 K ≤T≤ 30 K范围内, 计算了该晶体多晶磁矩随外磁场的变化, 以及外磁场H=5000 Oe时磁化率倒数随温度的变化, 计算结果和实验值符合较好. 当外磁场在0–50000 Oe时, 计算的该晶体的磁熵变与已有文献的理论结果相似. 计算结果说明, 提出的包含自旋涨落的交换作用有效场不仅适合亚铁磁性晶体, 而且也适合顺磁性晶体. 关键词： 2')" href="#">PrNi₂ 磁比热 交换作用有效场 磁矩 磁熵变     

Magnetic properties of the intermetallic compounds Gd(Mn1−xNix)2

The magnetic properties of pseudobinary compounds Gd(Mn_1−xNi_x)₂ were studied to understand the type of magnetic interaction among the constituent atoms of the parent binary compound. The Arrott plot for GdMn₂ indicates no spontaneous magnetization. The magnetization and the Curie temperature increase with increasing concentration of Ni on the Mn rich side. The collapse of the Mn moment makes the Gd moment dominant in magnetization with increasing Ni concentration.     

不同组分厚度比的LaMnO3/SrTiO3异质界面电子结构和磁性的第一性原理研究

基于密度泛函理论的第一性原理计算, 研究了(LaMnO₃)_n/(SrTiO₃)_m(LMO/STO)异质界面的离子弛豫、电子结构和磁性质. 研究表明, 不同组分厚度比及界面类型时, 离子弛豫程度各不相同, 并且界面处的电子性质受此影响较大. 对于n型界面, 当LMO的厚度达到6个单胞层后, 电子会从LMO转移到STO, 转移的电子占据界面层Ti原子的3d电子轨道, 界面处出现二维电子气. 对于n型界面(LMO)_n/(STO)₂, 随着LMO厚度数n的增加, 由离子弛豫造成的结构畸变减小, 而界面处Ti原子周围电子的态密度和自旋极化却增大, 表明高厚度比的n型界面有利于产生高迁移率的二维电子气和自旋极化. 而对于p型(LMO)₂/(STO)₈界面, 在STO一侧基本没有结构畸变, 界面处无电子转移和自旋极化现象. 通过计算平均静电势发现n型和p型界面处的势差大小相差2 eV, 解释了p型界面不容易发生电荷转移的原因.     

Effective Ru moment in RuSr2Eu2−xCexCu2O10 from high-temperature magnetic susceptibility

We have made high-temperature (250 K<T<800 K) DC susceptibility measurements in the compounds RuSr₂Eu_2−xCe_xCu₂O₁₀ for x=0.6,0.8, and 1.0 in order to determine the Ru effective magnetic moment. After carefully subtracting all contributions to the magnetic susceptibility except that of the Ru ions, we have been able to fit the Ru susceptibility with a law χ_Ru=χ₀+C_Ru/(T−Θ_Ru). We have found that the Ru effective moment falls between the values expected for Ru⁵⁺ in spin states and . We have also found a dependence of μ_eff(Ru) and Θ_Ru with the Ce content x.     

Rietveld refinement and electronic structure studies for the Sm2FeMnO6 new complex perovskite

We report synthesis and crystalline structure study of the Sm₂FeMnO₆ new complex perovskite, by X-ray diffraction experiments and through the application of Rietveld refinement. Results revealed the crystallization of system in a structure given by Pmn21 (#31) space group and lattice parameters a=7.621(1) Å, b=5.675(3) Å and c=5.378(3) Å. Ab initio calculations of density of states (DOS) and electronic structure were carried out for this perovskite-like system by the density functional theory (DFT) and using the full-potential linearized augmented plane waves (FP-LAPW) method. All calculations were carried out using spin polarization. Material evidences a conductor-like character, predominantly due to d–xy Fe orbital of the spin down channel. Magnetic response of system has contributions of Fe and Mn spin up orientation. The calculated magnetic moment in cell was 34.48 μ_B and the magnetic moment in interstitial was 1.54 μ_B.     

The electronic structure and properties of the C15 compounds CeAl2, LaAl2 and YAl2

Results of self-consistent band calculations are reported for the C15 structured XAl₂ materials (X = Y, La, and Ce) using the local spin density functional formalism for assumed ferromagnetic and antiferromagnetic states as well as the paramagnetic state. The X-atoms are found to be the dominant factor is determining the electronic structure near the Fermi energy and this is enhanced by the presence of f-bands close to (LaAl₂) or at (CeAl₂) the Fermi energy. In paramagnetic CeAl₂, the f-bands are about 1 eV wide and, although principally above the Fermi energy, extend down to accomodate the additional electron compared to LaAl₂. The ferromagnetic state is found not to be stable. By contrast, the antiferromagnetic state is found to be stable with a magnetic moment of 0.88μ_B per Ce atom in very good agreement with the maximum moment, 0.89μ_B found in the neutron measurements of Barbara et al. A significant narrowing of the f-bandwidth is observed in the antiferromagnetic state. The antiferromagnetic spin density ordering appears to be related to nesting features in this underlying Fermi surface in LaAl₂ (i.e., no 4f electron) rather than that of CeAl₂.     

High-temperature ferromagnetism in Zn1−xMnxO semiconductor thin films

Clear evidence of ferromagnetic behavior at temperatures >400 K as well as spin polarization of the charge carriers have been observed in Zn_1−xMn_xO thin films grown on Al₂O₃ and MgO substrates. The magnetic properties depended on the exact Mn concentration and the growth parameters. In well-characterized single-phase films, the magnetic moment is 4.8 μ_B/Mn at 350 K, the highest moment yet reported for any Mn doped magnetic semiconductor. Anomalous Hall effect shows that the charge carriers (electrons) are spin-polarized and participate in the observed ferromagnetic behavior.     

MAGNETIC PROPERTIES OF Pr2Co17-x Mx ( M＝Ga,Si) COMPOUNDS

The influence of Ga or Si substitution for Co on the structural and magnetic properties of Pr₂Co₁₇ compounds is investigated. All samples studied here are single phase and have the rhombohedral Th₂Zn₁₇-type structure. The unit-cell volume is found to increase linearly by the substitution of Ga for Co,but reduce by the substitution of Si for Co in Pr₂Co₁₇ compounds. In Pr₂Co_17-x M_x, the Curie temperature decreases monoto nically with increasing at an approximate rate of 153K per Ga atom and 175K per Si atom. The saturation magnetic moment of Pr₂Co_17-x M_x ( M=Ga,Si) decreases with increasing x. The rates of the decrease are larger than that expected as a simple dilution. For Pr₂Co_17-xSi_x ,the spin reorientation transition is observed above room temperature. The spin-reorientation temperature Tsrfirst decreases with increasing Si content and then increases at higher x values (x>2). The spin reorientat ion behavior is interpreted by the competition between the Pr and Co sublattice anisotropies. The easy magnetization direction in Pr₂Co_17-xGa_x compounds is perpendicular to the c-axis, and no spin reorientation transition is observed.     

First-Principles Study on Electronic Structure and Half-Metallic Properties of CoNCN and NiNCN

We studied the electronic structure of the two new transition-metal carbodiimides CoNCN and NiNCN using first-principles method, which is based on density-functional theory (DFT). The density of states (DOS), the total energy of the cell and the spin magnetic moment of CoNCN and NiNCN were calculated. The calculations reveal that the compound CoNCN and NiNCN havehalf-metallic properties in ferromagnetic ground state, and the spinmagnetic moment per molecule is about 7.000 μ_B and 6.000 μ_B for CoNCN and NiNCN, respectively.     

宽温域跨室温磁斯格明子材料的发现及器件研究

报道了阻挫型磁体Fe_3Sn_2单晶中宽温域跨室温磁斯格明子的发现及其"赛道型"微纳器件的初步探索.通过合金化设计和实验,突破晶体取向生长和克服包晶反应两个关键技术难关,制备出了高质量的Fe_3Sn_2单晶.原位洛伦兹电子显微镜结果表明,在该材料体系中,磁斯格明子具有多种拓扑结构,并可以在一定磁场下相互转化.基于高质量的Fe_3Sn_2单晶,利用聚焦离子束技术,进一步制备出了600 nm宽并具有磁斯格明子单链排列的"赛道性"微纳器件.实验结果表明,该单链磁斯格明子具有极高的温度稳定性:单个磁斯格明子的尺寸以及相邻两个磁斯格明子之间的距离可以在室温到630 K宽温区内保持不变.宽温域跨室温磁斯格明子材料Fe_3Sn_2的发现及单链"赛道型"微纳器件的成功制备,从材料和器件两个方面推进了磁斯格明子材料的实用化.