第一性原理研究half-Heusler合金VLiBi和CrLiBi的半金属铁磁性

构建只含有一种过渡金属元素的half-Heusler合金VLiBi和CrLiBi.采用第一性原理的全势能线性缀加平面波方法计算half-Heusler合金VLiBi和CrLiBi的电子结构.计算结果表明,VLiBi和CrLiBi是半金属性铁磁体,它们的半金属隙分别是0.25 eV和0.46 eV,晶胞总磁矩分别为3.00 μ_B和4.00 μ_B.磁性计算结果显示,晶胞总磁矩主要来源于V和Cr的原子磁矩,Li和Bi的原子磁矩较弱,而且Bi的原子磁矩为负值.利用平均场近似方法计算合金的居里温度T_C,VLiBi和CrLiBi的居里温度（T_C）的估算值分别为1401 K和1551 K.使晶格常数在±10%的范围内变化,分别计算VLiBi和CrLiBi的电子结构.计算研究表明,晶格常数在-5.6%–10%和-6.9%–10%的范围内变化时VLiBi和CrLiBi仍具有半金属性,并且晶胞总磁矩稳定于3.00 μ_B和4.00 μ_B.采用局域密度近似（LDA）+U（电子库仑相互作用项）的方法计算VLiBi和CrLiBi的电子结构,当U的取值增大到5 eV时VLiBi和CrLiBi仍保持半金属性.此外,采用考虑自旋-轨道耦合（spin-orbit coupling,SOC）效应的广义梯度近似（GGA）+SOC方法计算VLiBi和CrLiBi的电子结构,计算结果显示有微弱的自旋向下能带穿过费米能级,此时VLiBi和CrLiBi在费米面处的自旋极化率分别为98.8%和94.3%,它们的晶胞总磁矩分别为3.03 μ_B和4.04 μ_B.VLiBi的半金属性几乎不受SOC效应的影响,而CrLiBi在费米面处仍有较高的自旋极化率.     

A Compensation Temperature Study of Bond-Diluted Mixed Ising Ferrimagnetic Spin System with Different Transverse Fields

The magnetic properties of bond-diluted nearest-neighbor interaction mixed spin-1/2 and spin-1 Ising ferrimagnetic spin system with different transverse fields are investigated within the framework of the finite cluster approximation (FCA). Particular emphasis is given to the square lattice with coordination number 2 = 4 for which magnetizations are obtained. The interactions Jij are assumed to be independent random variable with distribution P(J_ij) = pδ(J_ij-J) + (1-p)δ(J_ij), where J < 0. If bond concentration p varies in the certain ranges, we find that the compensation temperature is obtained for the values of the different transverse fields Ω_1/2 and Ω₁ in a restricted region. We obtain the values of the critical different transverse fields and critical bond concentration in this paper.     

Neutron diffraction study of magnetic ordering in ErMn2Si2, ErMn2Ge2 and ErFe2Si2

Neutron diffraction study of polycrystalline compounds ErMn₂Si₂, ErMn₂Ge₂ and ErFe₂Si₂ was performed in the temperature range between 1.8 and 293 K. All compounds have tetragonal, ThCr₂Si₂-type crystal structure. The antiferromagnetic collinear structure of ErMn₂Si₂ and ErMn₂Ge₂ at both RT and LNT, consists of a sequence + - + - of ferromagnetic layers of Mn atoms. The magnetic moment of an Mn atom (≈2μ_B) is parallel to the c-axist. At low temperatures (LHT and lower), the ferromagnetic ordering within the Er sublattice is observed. The magnetic moment (μ_Er ≈ 9μ_B) is perpendicular to the c-axis. From the temperature dependence of the intensities of the magnetic peaks, the following values for the Curie temperatures were obtained: (10±5) K for ErMn₂Si₂ and (8.5±3) K for ErMn₂Ge₂. For ErFe₂Si₂ a collinear antiferromagnetic structure of the + - - + type was found, the magnetic unit cell consisting of the chemical one, doubled along the c-axis.     

Crystal and magnetic structure of the sulfur spinels Cu0.45Co0.55Cr2S4 - xSex

The magnetic and crystal structures of the metallic sulfospinels Cu_0.45Co_0.55Cr₂S_{4 - x}Se_x have been investigated for x = 0, 0.42 and 1.0 by neutron powder diffraction techniques. The data have been analyzed by the Rietveld method. All three compositions show ferrimagnetism at low temperatures with a chromium moment of (2.7±0.1)μ_B and a cobalt moment of (2.8±0.1)μ_B. The Curie temperature varies from 293 to 253 K.     

钙钛矿锰氧化物La_(2/3)Sr_(1/3)Fe_xMn_(1-x)O_3的结构与磁性研究

本文利用溶胶-凝胶法制备了名义成分为La_(2/3)Sr_(1/3)Fe_xMn_(1-x)O_3(x=0.0,0.1,0.2,0.3,0.5)的系列样品,样品先后经过773,873,1073 K热处理,热处理时采用缓慢升温方式,X射线衍射分析表明,该系列样品均为单相钙钛矿结构,空间群为R3c,利用X'Pert HighScore Plus软件计算了样品的晶粒尺寸、晶格常数、晶胞体积及键长、键角,利用物理性能测量系统测量了样品的磁性,发现样品在10K的磁矩随掺杂量的增加而减小,但存在两个明显不同的变化区域:从x=0到x=0.2时,平均每个分子的磁矩从2.72μB迅速下降到0.33μB,居里温度从327 K下降到95 K,下降了232 K;而从x=0.2到x=0.5时,平均每个分子的磁矩从0.33μB缓慢下降到0.05μB,居里温度从95K下降到46K,只下降了49K,我们认为Fe与Mn离子磁矩反平行是样品磁矩随Fe掺杂量增加而下降的原因之一。     

New method for polarization measurements of magnetic fields indense plasmas

Measurements of magnetic fields based on observations of the Zeeman splitting ω_B of spectral lines is a virtually impossible task in dense plasmas of powerful Z-pinches where the Stark splitting in the ion microfields ω_F is much greater than ω_B. In this situation, much better diagnostics of magnetic fields can be achieved through polarization difference contours obtained by subtracting profiles of the same spectral line observed in two orthogonal linear polarizations. In this way the obscuring role of the Stark effect is significantly diminished. In the present paper it is shown that the most sensitive and accurate measurements of the magnitude and the direction of the magnetic field in a dense plasma can be conducted employing central Stark components of hydrogen or hydrogen-like spectral lines. The polarization contour of a central Stark component turned out to be much more sensitive to the magnetic field than the polarization contour of a lateral component of the same line, namely by a factor of (ω_F/ω_B) ³≫1. This constitutes a drastic enhancement of the previously suggested method that had used the polarization contour of a lateral Stark component because in dense plasmas a typical value of the above factor is (ω_F/ω_B)³⩾10³ . The new method can also be used for laser fusion plasmas and for some astrophysical objects such as magnetic white dwarfs     

Fe/Pd金属超晶格的磁性和内转换电M?ssbauer谱研究

利用真空双源蒸镀法成功地制备了Fe/Pd金属超晶格,并对其结构和磁性进行研究。发现其比饱和磁化强度在固定Pd层30?不变时,随Fe层厚度减小而单调上升,这是界面处Fe对Pd的极化效应造成的,且得出0K下极化效应的等效Fe层厚度约为10?;低温下σ-T关系满足Bloch的T^3/2定律,自旋波劲度系数随Fe层厚度减小而单调增大;居里温度则单调下降。⁵⁷Fe内转换电子M?ssbauer谱(CEMS)的测量进一步证实极化效应的存在,而界面处Fe原子不存在磁性增强,也不存在“死层”效应。 关键词：     

Magnetic structure determination of NdNiC2 and TmNiC2 by neutron diffraction

Isostructural orthorhombic NdNiC₂ and TmNiC₂ reveal collinear antiferromagnetic structures with magnetic propagation vectors [1/21/20] and [0, 0, 1], respectively. In NdNiC₂, ferromagnetic (110) planes are coupled pairwise in opposite spin orientations; in TmNiC₂, adjacent ferromagnetic (001) planes are coupled antiferromagnetically. The magnetic moments are oriented parallel to the a-axis and have values of 2.7μ_B (Nd) and 3.3μ_B (Tm) at 4 K.     

Electronic Structure and Magnetic Properties of Cr-Doped AlN

To understand the electronic and magnetic properties, we have studied Cr-doped zinc-blende AlN system in detail by applying a first-principle plane wave pseudopotential method based on the density functional theory within the local spin density approximation. The analyses of the band structures, density of states, exchange interactions, and magnetic moments show that Al1-xCrxN alloys may exhibit a half-metallic ferromagnetism character, that Cr in the diluted doping limit forms near-midgap deep levels, and that the total magnetization of the cell is 3μB per Cr atom, which does not change with Cr concentration. Moreover, we have succeeded in predicting that Al1-xCrzN alloys in x = 0.0625 has a very high Curie temperature, and lind that ferromagnetic exchange interaction between magnetic dopants is short-ranged.     

FORMATION AND MAGNETIC PROPERTIES OF NEW COMPOUNDS R3Fe29-xCrx(R=Y,Ce,Nd,Sm,Gd,Tb,and Dy)

A systematic investigation of structure and magnetic properties of the new R₃Fe_29-xCr_x compounds(R=Y,Ce,Nd,Sm,Gd, Tb,and Dy)has been performed. The Curie temperature of R₃Fe_29-xCr_x increased with increasing atomic number fromR=Ce to Gd and de creased from Gd to Dy. The saturation magnetization of R₃Fe_29-xCr_x at 4.2 K decreased gradually with increasing atomic number from R=Y to Dy,except for Ce. The spin reorientations of the easy magnetization d irection were observed at around 230 K for Nd₃Fe_24.5Cr_4.5 and 180 K for Tb₃Fe_28.0Cr_1.0,and the magnetohistory effects were obser ved for Nd₃Fe_24.5Cr_4.5 and Sm₃Fe_24.0Cr_5.0 in a low field of about 0.04 T. First order magnetization process occurs in magnetic field of around 2.3 T at room temperature for Tb₃Fe_28.0Cr_1.0. The saturation magnetization of Y₃Fe_27.2Cr_1.8 at 4.2 K is 52.2μ_B/f.u., which corresponds to an average magnetic moment of 1.92μ_B per each Fe atom.     

参数修改对铁电薄膜相变性质的影响

在关联有效场理论的框架内, 利用微分算子技术, 详细地计算了基于横场伊辛模型描述的对称铁电薄膜系统的相变性质. 根据薄膜各层自旋平均值构成的一系列耦合方程, 推导出可以用来计算任意层的具有不同表面层的薄膜相图的解析通式方程, 讨论了参数修改对薄膜相互作用参数从FPD (铁电相占主导地位的相图)到PPD (顺电相占主导地位的相图)过渡值和参数空间中各相变区域的影响. 在与平均场近似进行比较的结果显示, 关联有效场理论所得到的铁电薄膜的铁电性在某种程度上比平均场近似下的结果减弱. 关键词： 铁电薄膜 横场伊辛模型 相图 居里温度     

Effect of biaxial strain and hydrostatic pressure on the magnetic properties of bilayer CrI3

Two-dimensional van der Waals magnetic materials are intriguing for applications in the future spintronics devices, so it is crucial to explore strategy to control the magnetic properties. Here, we carried out first-principles calculations and Monte Carlo simulations to investigate the effect of biaxial strain and hydrostatic pressure on the magnetic properties of the bilayer CrI₃. We found that the magnetic anisotropy, intralayer and interlayer exchange interactions, and Curie temperature can be tuned by biaxial strain and hydrostatic pressure. Large compressive biaxial strain may induce a ferromagneticto-antiferromagnetic transition of both CrI₃ layers. The hydrostatic pressure could enhance the intralayer exchange interaction significantly and hence largely boost the Curie temperature. The effect of the biaxial strain and hydrostatic pressure revealed in the bilayer CrI₃ may be generalized to other two-dimensional magnetic materials.     

Magnetic properties and spin reorientation of iron rare earth based intermetallics

The Curie temperature and saturation magnetization M_s(μ_B/f.u.) of R₂Fe₁₄B have been discussed. The spin reorientations of Nd₂Fe₁₄B compounds have been studied by many authors with various methods, but have not been checked with the neutron diffraction method. We investigated the spin reorientation of Nd₁₅Fe₇₈B₇ by neutron diffraction and obtained θ = 26°34' at 77 K which is in good agreement with other authors' results. The small amount substitution of Si for Fe in Nd₂(Fe_1−xSi_x)₁₄B increases T_c and _cH_c of the compound. These will be able to make an advantage for Nd-Fe -B magnets.     

Ga空位对GaN:Gd体系磁性影响的第一性原理研究

采用基于密度泛函理论的第一性原理结合投影缀加平面波的方法,研究了GaN中Ga被稀土元素Gd替代以及与邻近N或Ga空位组成的缺陷复合体的晶格常数、磁矩、形成能以及电子结构等性质.结果发现,Gd掺杂GaN后禁带宽度变窄,由直接带隙半导体转为间接带隙半导体;单个Gd原子掺杂给体系引入大约7μB的磁矩;在Gd与Ga或N空位形成的缺陷复合体系中,N空位对引入磁矩贡献很小,大约0.1μB,Ga空位能引入约2μB的磁矩.随着Ga空位的增多,体系总磁矩增加,但增加量与Ga空位的位置分布密切相关.当Ga空位分布较为稀疏时,Gd单原子磁矩受影响较小,但当Ga空位距离较近且倾向于形成团簇时,Gd单原子磁矩明显增加,而且这种情况下空位形成能也最小.     

First-principles calculations of 5d atoms doped hexagonal-AlN sheets：Geometry,magnetic property and the influence of symmetry and symmetry-breaking on the electronic structure

The geometry, electronic structure and magnetic property of the hexagonal AlN(h-AlN) sheet doped by 5d atoms(Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au and Hg) are investigated by first-principles calculations based on the density functional theory. The influence of symmetry and symmetry-breaking is also studied. There are two types of local symmetries of the doped systems: C3v and D3h. The symmetry will deviate from exact C3v and D3h for some particular dopants after optimization. The total magnetic moments of the doped systems are 0μBfor Lu, Ta and Ir; 1μB for Hf, W, Pt and Hg; 2μB for Re and Au; and 3μB for Os and Al-vacancy. The total densities of state are presented, where impurity energy levels exist. The impurity energy levels and total magnetic moments can be explained by the splitting of 5d orbitals or molecular orbitals under different symmetries.     

Magnetic properties and magnetocaloric effect of the Cr-based spinel sulfides Co_(1-x)Cu_xCr_2S_4

Crystallographic structure, magnetic properties, and magnetic entropy change of the Cr-based spinel sulfides Co_(1-x)Cu_xCr_2S_4(x = 0–0.8) have been investigated. All these compounds crystallize into the cubic spinel structure, the Cu substitution shrinks linearly the lattice constant at a ratio of 0.0223 per Cu atom in the unit cell, and enhances linearly the Curie temperature and the spontaneous magnetization at the rates of 18K and 0.33 μB/f.u. per Cu atom in the unit cell,respectively. All these compounds show a typical behavior of second order magnetic transition, and a room temperature magnetic entropy change of 2.57 J/kg·K is achieved for Co_(0.4)Cu_(0.6)Cr_2S_4.     

A New(γ_A,σ_B)-Matrix KP Hierarchy and Its Solutions

A new(γA,σB)-matrix KP hierarchy with two time series γA and σB,which consists of γA-flow,σB-flow and mixed γA and σB-evolution equations of eigenfunctions,is proposed.The reduction and constrained flows of(γA,σB)matrix KP hierarchy are studied.The dressing method is generalized to the(γA,σB)-matrix KP hierarchy and some solutions are presented.     

Low-temperature phase and magnetic interactions in FCC Fe-Cr-Ni alloys

The low-temperature (5 K < T < 300 K) magnetic properties of a set of nine isostructural fcc Fe-Cr-Ni (Fe ≈ 68 at %, Cr ≈ 20 at%, Ni ≈ 9 at%) alloys were studied by SQUID magnetometry, neutron diffraction and ultrasonic techniques. Type-1 antiferromagnetic (AF) ordering was observed below the Néel temperature, T_N. The dc susceptibility, χ(T), did not exhibit a simple Curie-Weiss dependence. Above T_N, atemperature independent component χ₀ was observed, i.e., χ(T) = χ₀ + C / (itT + θ. T_N was systematically influenced by the lattice parameter, a, decreasing from (47.9 ± 0.5) K to (35.0 ± 0.5) K as a increased by only 0.25%. The average magnetic moment of ≈ 0.6μ_B obtained from neutron scattering was lower than the ≈ 1 μ_B obtained from the SQUID data. Mean field estimates of antiferromagnetic nearest-neighbors exchange interaction (J₁) and ferromagnetic second-nearest-neighbors interaction (J₂) indicate that |J₂/J₁|≈ 1.5. We believe that this is evidence of the RKKY interaction, and self-consistently argue that only the external d electrons are responsible for the localized average moment. This may mean that s-d hybridization of the external electrons is weak in these alloys.     

脉冲激光沉积法制备高温压电薄膜0.20 BiInO$lt;sub$gt;3$lt;/sub$gt;-0.80PbTiO$lt;sub$gt;3$lt;/sub$gt;$lt;strong$gt;$lt;font color="#ff0000"$gt;$lt;font color="#ff0000"$gt;（已撤稿）$lt;/font$gt;$lt;/font$gt;$lt;/strong$gt;

采用脉冲激光沉积法制备了0.20BiInO₃-0.80PbTiO₃（20BI-PT）高温压电薄膜,并与0.15BiInO₃-0.85PbTiO₃（15BI-PT）样品进行了比较研究. X射线衍射谱显示,20BI-PT样品100峰出现了明显的劈裂,显示样品具有更高的四方对称性. FESEM图显示,20BI-PT样品中出现了部分111取向的三角形晶粒. 20BI-PT样品的铁电剩余极化（P_r）为～28 μC/cm²,矫顽场（E_c）为～120 kV/cm,相较15BI-PT样品,P_r略有增加,但同时E_c也有增加. 20BI-PT样品的横向压电系数（e_31,f）约为–4.7±0.6 C/m²,和15BI-PT相比几乎一样. 介电温度谱显示,20BI-PT 样品的居里温度比15BI-PT增加了约30 ℃,达590 ℃,且介电峰没有明显的频率依赖性. Rayleigh分析显示,20BI-PT样品中内在本征因素及可翻转畴对介电非线性的贡献和15BI-PT基本相同,但是外在因素的贡献没有15BI-PT的贡献大,这可能和20BI-PT样品中晶粒111相对取向率较高有关. 关键词： 薄膜 脉冲激光沉积 铁电 压电     

Co含量对Bi6Fe2-xCoxTi3O18样品多铁性的影响

用固相工艺制备了Bi₆Fe_2-xCo_xTi₃O₁₈ (BFCT-x, x=0, 0.2, 0.6, 0.8, 1.0, 1.2, 1.6, 1.8, 和2.0)多铁陶瓷样品, 样品X射线谱分析发现, 随着Co含量的增加, 样品晶格常数出现了先增大后减小的变化. 室温下, BFCT-0.6样品呈现出相对较高的饱和磁化强度, 2M_s约为4.49 emu/g, BFCT-1.0具有最高的剩余磁化强度, 2M_r约为0.89 emu/g. Co含量在0.2 ≤x≤qslant 1.2范围内, 随着Co含量的增加样品顺磁–铁磁相变温度从752 K降至372 K. 小量的Co改善了样品的铁电性能, 当x=0.6时样品样品的铁电性能最佳, 随着含量增大样品铁电性能下降, 但当x >1.2时样品的铁电性能又得到了改善.