笼状Au$lt;sub$gt;20$lt;/sub$gt;内掺$lt;i$gt;M$lt;/i$gt;$lt;sub$gt;13$lt;/sub$gt;($lt;i$gt;M$lt;/i$gt;=Fe，Ti)团簇磁性的密度泛函计算研究

采用密度泛函理论中的广义梯度近似方法,对M₁₃（M=Fe,Ti）以及M₁₃内掺Au₂₀团簇的几何结构和磁性进行了计算研究.结果表明：M₁₃和M₁₃内掺Au₂₀团簇的几何结构在0.006—0.05 nm误差范围内保持着I_h对称性.Fe₁₃团簇最低能态的总磁矩为44 μ_B,内掺到Au₂₀笼中后形成的Fe₁₃内掺Au₂₀团簇的最低能态总磁矩为38 μ_B,且Au原子与内掺Fe₁₃团簇之间存在着弱铁磁相互作用.Ti₁₃团簇在总磁矩为6 μ_B时能量最低,掺入Au₂₀笼后形成的Ti₁₃内掺Au₂₀团簇最低能态总磁矩是4 μ_B,内表面12个Ti原子与表面Au壳之间是弱铁磁相互作用,而与中心Ti原子之间是弱反铁磁相互作用.由于Au₂₀笼状外壳的影响,Fe₁₃内掺Au₂₀和Ti₁₃内掺Au₂₀团簇中Fe₁₃和Ti₁₃的磁矩比无金壳的Fe₁₃和Ti₁₃团簇的磁矩分别减少了6.81 μ_B和2.88 μ_B. 关键词： 几何结构 磁性 密度泛函理论     

Pr掺杂DyFeO3体系的自旋重取向相变、晶格畸变与Raman光谱研究

利用固相反应法制备了Dy_1-xPr_xFeO₃系列化合物. X射线粉末衍射晶体结构分析表明, 随着Pr掺杂量x的增加, 样品晶胞体积逐渐增大, 晶格畸变减弱. Raman光谱测量表明稀土离子有效质量[m_eff=xm_Pr+(1-x)m_Dy] 与晶格结构的变化共同导致该体系Raman光谱的变化. 随Pr掺杂量的增加, 波数小于200 cm^-1的振动模式基本保持不变, 而波数大于200 cm^-1的振动模式(除420 cm^-1处的B_3u模式外)向低频移动. 磁测量结果表明, 由Dzyaloshinsky-Moriya 相互作用导致的宏观磁性随Pr掺杂量增加逐渐减弱. 稀土离子与铁离子磁晶格的耦合作用以及晶格结构畸变的变化共同导致该体系自旋重取向相变温度在一定的掺杂量 (x=0.3)前后先升高后降低. 关键词： 稀土铁氧体 自旋重取向 晶体结构 Raman光谱     

AlAs相变及热动力学性质的第一性原理研究

利用基于密度泛函理论的全势能线性糕模轨函法研究了闪锌矿（B3）,NiAs（B8）和岩盐（B1）结构的AlAs的相变、结构性质以及热动力学性质.对B3-B8和B3-B1结构的能量体积曲线做公切线,得到了B3→B8相变压力为5.44 GPa,并预测到B3→B1相变压力为6.46 GPa.同时计算了高压下B8相的结构性质,结果显示当V/V₀≈0.7—1.05时,c/a基本保持恒定（仅有约 0.2%的波动）;当V/V₀≈0.4—0.7,c/a随着V/V₀的减小而近似线性地增大.通过状态方程拟合,得到了AlAs的相对体积V/V₀与压强P的函数关系,B8相的状态方程与实验结果符合很好.最后利用准谐德拜模型得到了AlAs的体弹模量B随压力P的变化关系以及不同压强下热容C_V与温度T的关系. 关键词： 相变 热力学性质 第一性原理     

立方结构Fe基磁性材料弹性系数第一性原理计算

通过赝势平面波法(CASTEP)及全电势线性缀加平面波法(FLAPW)，以bcc-Fe为对象，研究第一性原理计算立方结构Fe基磁性材料弹性系数的方法，分析影响计算立方结构Fe基磁性材料弹性系数准确度的各项因素. 结果表明，在第一性原理弹性系数计算中，晶格常数是决定弹性系数计算准确度的关键因素；势函数的选择也会影响计算准确度. 使用全电势基矢的FLAPW法可以得到更为精准的弹性系数计算结果. 计算得到bcc-Fe的弹性系数C₁₁，C₁₂，C₄₄分别为246 GPa，121 GPa，113 GPa，与实验值基本一致. 利用本方法，计算了新型Fe-Ga磁致伸缩材料的弹性系数C₁₁，C₁₂，C₄₄分别为207 GPa，166 GPa及108 GPa. 关键词： 弹性系数 磁致伸缩材料 赝势平面波法 全电势线性缀加平面波法     

环二硅氨烷的29Si和13C NMR研究

本文报道了十种环二硅氨烷衍生物(R₁=Me、ф;R₂=Me、ф1 R₃=Me;X=Me、ф、OH、OSiMe₃、H和cl)及与此有关的九种聚合物m+n(m=2,3,4,7,10)的²⁹Si和¹³C化学位移,讨论了取代基X、R₁、R₂及硅氧链节数m对化学位移的影响。通过考察化学位移随R₁、R₂的变化,推断环二硅氨烷中N与其周围的三个Si之间存在(p→d)π相互作用。     

HoVO4相变的高压拉曼光谱和理论计算研究

利用高温固相反应法制备了纯相的HoVO₄,并在0–21.25 GPa压强范围内测定了HoVO₄的拉曼光谱. 通过分析其拉曼峰的频移和劈裂变化情况,发现HoVO₄在9.3 GPa发生相变. 根据第一性原理选取并优化相似体系的高压晶体结构,将其与HoVO₄的常压锆石矿型I4₁/amd结构进行了能量比较,确认HoVO₄ 相变结构为白钨矿型结构（I4₁/a）. 研究结果表明,HoVO₄具有ScVO₄和YVO₄体系的从锆石矿型结构（I4₁/amd）至白钨矿型结构的相变过程. 分析对应结构相的体积随压强的变化,发现体积坍塌对该相变起重要作用. 上述研究结果有助于了解HoVO₄的高压结构以及该材料在高压特殊条件下的应用. 关键词： 锆石矿型结构 白钨矿型结构 拉曼光谱 第一性原理     

Fe原子薄片的磁性:第一性原理计算

使用基于密度泛函理论的第一原理方法,对Fe单层原子薄片在二维正方、二维六角晶格下的电子结构和磁学性质进行了系统研究.结果表明,二维正方、二维六角以及bcc晶格在平衡晶格常数下都具有磁性,其单位原子磁矩分别为2.65,2.54和2.20μ_В.对二维晶格在被压缩和被拉伸时的磁性计算表明,随着晶格的被拉伸,当最近邻原子间距大于4.40时,铁原子间的键合被拉断,体系单位原子的磁矩趋于孤立Fe原子的磁矩4μ_В;随着原子键长的减小,各体系的磁矩 关键词： Fe 原子薄片 磁性 从头计算     

压力及杂质氢对金属锂弹性特性的影响

针对六角密堆金属锂16个原子超晶胞(supercell)、填隙一个氢原子的周期单元，采用基于密度泛函理论的平面波-赝势方法，研究了零温条件下压力及填隙氢掺杂对体系弹性性质的影响.结果表明氢掺杂导致体系的体模量增加.常压下掺杂体系的弹性常数C₁₁，C₃₃，C₆₆和C₁₂高于单质体系，剪切模量C₄₄有所下降，而C₁₃则与单质体系持平.压力作用下C₁₁，C₃₃和C₆₆一直大于单质体系，但C₁₂的值低于单质体系.在2GPa—4GPa压力区间内，弹性常数C₁₃呈反常变化，小于单质体系；在高压区掺杂体系的C₄₄和C₁₃则高于单质体系的相应量值，压力导致掺杂体系和单质体系之间剪切模的偏离加剧.掺杂体系在压力作用下依然保持压缩模的各向同性，具有和单质体系相似的特性. 关键词： 第一性原理 压力效应 弹性常数 金属锂     

新超导体MgCNi3的虚晶掺杂研究

用全势线性缀加平面波方法,考虑局域自旋密度近似研究虚晶掺杂MgCNi₃的超导电性和磁性.计算了自旋极化能带结构、体弹性模量和它对压力的导数、原子磁矩m及其变化率.计算结果表明，对于电子掺杂的Mg_1-xAl_xCNi₃(0≤x≤0.5)，超导电性和磁涨落随掺杂量的增加逐渐减小.空穴掺杂的Mg_1-xNa_xCNi₃,在x＝0.12处出现铁磁相变，超导电性消失.在MgCNi₃少量空穴掺杂区域(0≤x<0.12)，表现为超导与磁涨落共存的不稳定状态. 关键词： 超导电性 能带结构 态密度 磁性     

Nd2Fe14B的价电子结构分析和磁性计算

应用固体与分子经验电子理论计算了Nd₂Fe₁₄B的价电子结构、磁矩和居里温度,计算结果与实验值相符.计算表明:该合金的磁性与3d磁电子数成正比.从Fe(c)晶位到Fe(k₂)晶位磁矩增加,其机理源于价电子、哑对电子和3d磁电子之间的转化,有78%的哑对电子和18%的3d共价电子转化成了磁电子.居里温度和磁矩与Fe原子配位数成正比,与加权等同键数I^σ成反比,Nd原子 关键词： 2Fe₁₄B')" href="#">Nd₂Fe₁₄B 价电子结构 居里温度     

Pressure-induced superconducting ternary hydride H3SXe: A theoretical investigation

In general, heavy elements contribute only to acoustic phonon modes, which are less important for the superconductivity of hydrides. However, it was revealed that the heavier elements could enhance the phonon-mediated superconductivity in ternary hydrides. In the H₃S–Xe system, a novel H₃SXe compound was discovered by first-principle calculations. The structural phase transitions of H3SXe under high pressures were studied. The R-3m phase of H₃SXe was predicted to appear at pressures above 80 GPa, which transitions to C2/m, P-3m1, and Pm-3m phases at pressures of 90, 160, and 220 GPa, respectively. It has been anticipated that the Pm-3m-H₃SXe phase with a similar structural feature as that of Im-3m-H₃S is a potential high-temperature superconductor with a T_c of 89 K at 240 GPa. The T_c value of H₃SXe is lower than that of H₃S at high pressure. The “H₃S” host lattice of Pm- 3m-H₃SXe is a crucial factor influencing the T_c value. The Xe atoms could accelerate the hydrogen-bond symmetrization. With the increase of the atomic number, the T_c value linearly increases in the H₃S–noble-gas-element system. This indicates that the superconductivity can be modulated by changing the relative atomic mass of the noble-gas element.     

Structural,elastic, and vibrational properties of phase H:A first-principles simulation

Phase H(MgSiO_4H_2), one of the dense hydrous magnesium silicates(DHMSs), is supposed to be vital to transporting water into the lower mantle. Here the crystal structure, elasticity and Raman vibrational properties of the two possible structures of phase H with Pm and P2/m symmetry under high pressures are evaluated by first-principles simulations. The cell parameters, elastic and Raman vibrational properties of the Pm symmetry become the same as the P2/m symmetry at～ 30 GPa. The symmetrization of hydrogen bonds of the Pm symmetry at ～ 30 GPa results in this structural transformation from Pm to P2/m. Seismic wave velocities of phase H are calculated in a range from 0 GPa to 100 GPa and the results testify the existence and stability of phase H in the lower mantle. The azimuthal anisotropies for phase H are A_(P0)= 14.7%,A_(S0)= 21.2%(P2/m symmetry) and A_(P0)= 16.4%, A_(S0)= 27.1%(Pm symmetry) at 0 GPa, and increase to A_(P30)= 17.9%,A_(S30)= 40.0%(P2/m symmetry) and A_(P30)= 19.2%, A_(S30)= 37.8%(Pm symmetry) at 30 GPa. The maximum V P direction for phase H is [101] and the minimum direction is [110]. The anisotropic results of seismic wave velocities imply that phase H might be a source of seismic anisotropy in the lower mantle. Furthermore, Raman vibrational modes are analyzed to figure out the effect of symmetrization of hydrogen bonds on Raman vibrational pattern and the dependence of Raman spectrum on pressure. Our results may lead to an in-depth understanding of the stability of phase H in the mantle.     

Magnetic ordering in U4Cu4P7 single crystal

The magnetic ordering in the tetragonal ternary compound U₄Cu₄P₇ has been studied by neutron diffraction. It orders below T_N = 146 K with an antiferromagnetic structure of wave vector k = (001). The magnetic ordering corresponds to a stacking of ferromagnetic (001) uranium planes according to the sequences m₁, m₁, m₂, -m₂, -m₁, -m₁, -m₂, m₂ where m₁ and m₂ represent the magnetic moment, directed along the tetragonal axis of the two uranium sites U(1) (0,0,± z₁) and U(2) (0,0, ± z₂) respectively. The magnetic moments on these two sites have different temperature dependencies as well as well as they reach the different values of 1.1 and 2.2.μ_B for the U(1) and U(2) sites, respectively.     

Low frequency impedance of a round superconducting wire

We calculated the electric field E on the surface of a straight superconducting wire with circular cross-section carrying AC transport current I=I_acosωt. Performing the Fourier analysis of E, we found that both components of the first harmonic have the same form: the critical current I_c in prefactor and the rest depending on the ratio F=I_a/I_c. The in-phase component leads to the classical result of loss calculation, while the out-of-phase component was derived for the first time. Thus the wire can be symbolized by a complex self-inductance L₁(I)=L₁′(I)−jL₁″(I) where L₁′ represents the reactive power while L₁″ the losses. When the lock-in amplifier, used to sort out the components of the first harmonic, is utilized in the wide-band mode, it allows one to determine the magnetic flux penetrated in the wire volume at two significant moments of the AC cycle: at zero current (remanent flux) and at the amplitude value of current.     

用不变本征算符法求晶面吸附原子的振动模

晶体表面的扩散和缺陷对晶体振动模式的影响是表面物理学研究的一个重要和基本的课题.晶格振动的频率对应于系统的能带.由于晶格中原子的振动不是孤立的,并且晶格具有周期性,所以在晶体中形成格波.格波代表晶体中所有原子都参与的频率相同的振动,又常称为一种振动模.本文讨论在表面吸附位势系数β_0与晶体内部原子的周期位势系数β不同的情况下,晶体表面吸附一个质量为m_0(与晶格原子质量m不同)的原子以后晶格的振动模.采用不变本征算符方法,严格地导出此振动模为ω=((2β(1-coshα))/(hm))~(1/2),其中α=ln[-(mβ_0+m_0(-2β+β_0)+(β_0)~(1/2)((-4mm_0β+(m+m_0)~2β_0))~(1/2)/2m_0β].此结果表明,ω不但取决于吸附位势与吸附原子的质量,也与晶格原子的质量与内位势有关.     

High-resolution angle-resolved photoemission study of large magnetoresistance topological semimetal CaAl_4

Extremely large magnetoresistance(XMR) has been explored in many nonmagnetic topologically nontrivial/trivial semimetals,while it is experimentally ambiguous which mechanism should be responsible in a specific material due to the complex electronic structures.In this paper,the magnetoresistance origin of single crystal CaAl_4 with C2/m structure at low temperature is investigated,exhibiting unsaturated magnetoresistance of ～3000% at 2.5 K and 14 T as the fingerprints of XMR materials.By the combination of ARPES and the first-principles calculations,we elaborate multiband features and anisotropic Fermi surfaces,which can explain the mismatch of isotropic two-band model.Although the structural phase transition from I4/mmm to C2/m has been recognized,the subtle impact on electronic structure is revealed by our ARPES measurements.Considering that both charge compensation and potential topologically nontrivial band structure exist in CaAl_4,our findings report CaAl_4 as a new reference material for exploring the XMR phenomena.     

A novel superhard boron nitride polymorph with monoclinic symmetry

In this work, a new superhard material named Pm BN is proposed. The structural properties, stability, mechanical properties, mechanical anisotropy properties, and electronic properties of Pm BN are studied in this work. Pm BN is dynamically and mechanically stable, the relative enthalpy of Pm BN is greater than that of c-BN, and in this respect, and it is more favorable than that of T-B₃N₃, T-B₇N₇, tP24 BN, Imm2 BN, NiAs BN, and rocksalt BN. The Young's modulus, bulk modulus, and shear modulus of Pm BN are 327 GPa, 331 GPa, and 738 GPa, respectively, and according to Chen's model, Pm BN is a novel superhard material. Compared with its original structure, the mechanical anisotropy of Young's modulus of Pm BN is larger than that of C14 carbon. Finally, the calculations of the electronic energy band structure show that Pm BN is a semiconductor material with not only a wide band gap but also an indirect band gap.     

Neutron diffraction study of the MnPd3 phase

The magnetic structure of MnPd₃ has been refined using improved crystal structure data for the I4/mmm space group. The magnetic moment on Pd atoms coupled antiparallel to the Mn moments of 4.1 ± 0.3 μ_B was found by neutron diffraction to be 0.15 ± 0.03 μ_B in the 4(c) and 4(e) positions. The Pd moments on the 4(d) sites are assumed to be zero on symmetry grounds.     

高压下γ'-Fe4N晶态合金的声子稳定性与磁性

利用基于密度泛函理论的第一性原理研究了高压下有序晶态γ’-Fe₄N合金的晶格动力学稳定性与磁性. 对比没有考虑磁性的γ’-Fe₄N的声子谱, 得出压力小于1 GPa时, 自发磁化诱导了铁磁相γ’-Fe₄N基态晶格动力学稳定. 压力在1.03-31.5 GPa时, Σ线上的点(0.37, 0.37, 0)、对称点X和M 上相继出现了声子谱软化现象. 压力在31.5-60.8 GPa时, 压致效应与自发磁化对诸原子的作用达到了稳定平衡, 表现出了声子谱稳定. 压力大于61.3 GPa时, 随着压力的增大压力诱导体系动力学不稳定性越强. 通过软模相变理论对于γ’-Fe₄N, 在10 GPa下的声学支声子的M点处软化现象的处理, 发现了动力学稳定的高压新相P2/m-Fe₄N. 压力小于1 GPa时高压新相P2/m-Fe₄N 是热力学稳定的相, 且磁矩与γ’-Fe₄N的磁矩几乎相同. 2.9-19 GPa时, P2/m相的焓比γ’相的焓小, 基态结构更稳定. 大于20 GPa时, 两相磁矩几乎相同.