第一性原理计算Co/h-BN界面上的微弱Dzyaloshinsky-Moriya相互作用

用密度泛函理论的第一性原理计算程序VASP在广义布洛赫条件下计算了Co/h-BN反方向的自旋螺旋能量与波矢的色散关系E(q)与E(-q).E(q)与E(-q)能量之差反映了Co/h-BN界面上下层之间空间反演对称性破缺引起的Dzyaloshinsky-Moriya相互作用(DMI)的大小.通过海森伯作用(HBI)模型与DMI模型拟合计算值,得到Co原子间各近邻的HBI参数J_1—J_4及DMI参数d_1,d_2.在Co/h-BN中,J_1为负值起完全主导作用,J_3比J_1小一个量级,其他参数接近于0.因此,Co/h-BN的基态是三角反铁磁,而DMI很微弱.根据这种性质,h-BN可以作为其他DMI界面的覆盖层.     

氧化锌电阻阀片中ZnO(002)/β-Bi_2O_3(210)界面结构的第一性原理研究

为了从物质微观结构上了解氧化锌避雷器阀片的性能,采用基于密度泛函理论的第一性原理方法对ZnO(002)/β-Bi_2O_3(210)界面结构进行弛豫和电子结构计算.结果表明弛豫后,原子间的键长发生改变.界面区域差分电荷密度图和原子布居分析可得ZnO层片中Zn原子电荷缺失,β-Bi_2O_3层片中O原子电荷富集,ZnO层片向β-Bi_2O_3层片转移电子电荷23.61e.晶界结构的内建电场由ZnO层片指向β-Bi_2O_3层片,内建电场是ZnO电阻阀片具有非线性伏安特性的重要原因.界面附近态密度表明界面的结合主要依靠ZnO层片中Zn原子与β-Bi_2O_3层片中O原子相互作用.计算显示ZnO(002)/β-Bi_2O_3(210)界面结合较强,界面能约为-4.203 J/m~2.本文研究结果对于研制高性能非线性伏安特性氧化锌电阻片提供了机理解释和理论支持.     

Au(111)表面甲基联二苯丙硫醇盐单层膜的原子结构

利用第一性原理研究了甲基联二苯丙硫醇盐(BP3S)单体、虚拟Au表面BP3S的分子链和单层膜及BP3S/Au(111)吸附系统的原子结构.计算表明BP3S单体呈对称结构,两苯环夹角为35°±10°.首先BP3S单体在虚拟Au(111)表面自组装成稳定的单一分子链.然后在虚拟Au(111)表面,分子链错位排列自组装成两种稳定的单层膜.在虚拟Au(111)-(3~(1/2)×7~(1/2))和Au(111)-(3~(1/2)×13~(1/2))表面,分子链与虚拟表面夹角分别为60°和30°.最后把两种稳定的单层膜吸附在Au(111)表面的四个吸附位,计算表明只有桥位和顶位稳定,且桥位的吸附能比顶位的吸附能低.比较吸附前后BP3S单层膜的结构变化,可知其变化不大,这说明吸附系统的结构参数主要取决于单层膜内的相互作用,衬底对其的影响不大.     

核壳型量子点(ME)4@(ME)28(M=Cd/Zn，E=Se/S)核壳间相互作用研究

采用密度泛函理论和自然键轨道理论结合的方法对核壳型量子点团簇(ME)4@(ME)28(M=Cd/Zn,E=Se/S)的几何结构、范德华体积、分子轨道和核层与壳层间的轨道占据进行模拟,分析不同核壳团簇结构中核与壳之间的相互作用。结果显示,核层金属原子与壳层非金属间距离大于核层非金属原子与壳层金属原子间距离,相同壳层时,Zn-Se/S键长小于Cd/Zn-Se键长,孤立的核和壳体积之和大于相应核壳构型的体积;核壳间的相互作用主要源于壳层非金属原子Se的sp杂化轨道和核层金属原子Cd/Zn的s、p及少量的d轨道相互作用。研究表明,一方面,核内原子和壳上的原子之间存在很强的化学键的作用;另一方面,在核与壳之间存在着显著的边界,表明核、壳构型有差异,核壳构型中的核与壳之间存在相互作用且二者相互影响。     

岩盐结构SrC(111)表面和(111)界面的d~0半金属性

利用第一性原理方法,本文研究了岩盐结构的SrC块材、(111)表面和(111)界面的电子结构和磁性.块材的SrC被证实是一个良好的d~0半金属铁磁体.计算结果显示(111)方向的C表面和Sr表面都保持了块材的半金属性.对于(111)方向四个可能的界面,态密度的计算显示C-Pb界面呈现半金属特性.本文对岩盐结构SrC块材、(111)表面和(111)界面半金属性的研究结果,将为高性能自旋电子器件的实际应用提供一定的理论指导.     

YBa_2(Cu_(0.95)M_(0.05))_3O_(7-δ)的代换效应及其中子衍射研究

X射线衍射实验表明YBa_2(Cu_(0.95)M_(0.05))_3O_(7-δ)(M=Ti,V,Cr,Mn,Fe,Co,Ni,Cu和Zn)均为单相结构。Fe,Co,Ni和Zn对Cu的替代使超导临界温度T_c显著下降,而同样含量的Ti,V,Cr,Mn对Cu的替代并未对超导性能产生显著影响。并利用中子衍射分析了Ti,Mn,Fe和Co对Cu原子的取代,发现代换原子对Cu的两个晶位各自存在不同的择优占据,从而为分析不同晶位Cu在超导机制中的作用提供了依据。同时,本文研究了YBa_2·(Cu_(0.95)M_(0.05))_3O_(7-δ)的磁性,讨论了用3d金属离子代换Cu离子时对磁性的影响,以及磁性与超导性能之间的联系。     

Ag/Cu(111)与Au/Cu(111)体系异质外延岛演化过程中的应变释放及其对Moiré结构形成的影响

采用嵌入原子方法的原子间相互作用势，利用分子动力学模拟方法研究了Au/Cu(111)和Ag/Cu (111)体系的异质外延结构特征以及外延岛形貌和应变释放的演化过程. 通过对比Au/Cu(111)和Ag/Cu (111)体系的异质外延结构及外延岛演化行为，揭示了导致Ag/Cu (111)体系中异质外延层形成Moiré结构的微观物理机理及其与外延体系的宏观物理特性之间的关系. 研究结果显示，外延岛原子与基体表面原子之间的界面结合强度是形成Moiré结构的重要因素，异质外延体系的界面结合强度取决于二者的合金熔解热. 当异质外延体系的合金熔解热为正值时，界面结合强度较弱，有利于Moiré结构的形成. 同时，外延岛原子之间的相互作用决定着外延岛的面内弛豫行为，对Moiré结构的形成有一定的影响. 外延岛的面内弛豫行为与外延层和基体之间的相对刚度有关，弹性模量较大的外延层具有较强的延展能力，对Moiré结构的形成有利. 此外，Moiré结构的形成与外延岛的尺度有关，主要是外延岛边界原子的钉扎作用对外延岛内原子弛豫行为的约束作用的影响.     

Al(111)/Al_3Li(111)的界面性质

运用基于第一性原理的平面波贋势法,计算研究了Al (111)/Al_3Li (111)的界面性质.结果表明:Al (111)/Al_3Li (111)的界面具有三种原子配位关系结构,其中界面处仍保持与基体Al一致的三明治堆垛构型的界面稳定性最好.计算表明,该结构界面最薄弱层,位于Al_3Li (111)内,其分离功最小(约1.53 J/m~2),强度最弱,而基体Al和Al_3Li内部的强度随着到界面距离的增大而逐渐增强.     

H2S在Cr(111)面上吸附与解离的第一性原理研究

采用了第一性原理研究了H₂S在Cr(111)面的吸附解离过程，利用吸附能、吸附构型和偏态密度图(PDOS)研究了H₂S及其解离产物在Cr(111)面上的吸附情况，都偏向倾斜吸附在Cr(111)面.同时研究了HS/H和S/H共吸附情况，得到共吸附物质在Cr(111)面上有明显的相互作用.最后使用线性同步和二次同步变换方法确定了解离反应的过渡态，了解到第一、二步解离的活化能分别为1.65 eV、0.82 eV,H₂S分子在Cr(111)面上的解离过程是放热反应，反应能为-2.90 eV.     

ZnS(111)表面掺杂Mn的电子结构和磁性的第一性原理研究

应用基于密度泛函理论的第一性原理,研究Mn原子掺杂在ZnS(111)表面的电子结构和磁性.对于单原子的掺杂组态,替位表面第一层的Zn原子时体系形成能最低,说明该层是最稳定的掺杂位置.体系总磁矩取决于Mn原子的局域环境.而对于双掺杂组态,当Mn与Mn之间呈短程铁磁耦合作用时体系最稳定.这可由Mn原子和近邻S原子的p-d杂化作用解释.此时,体系的居里温度估算值为469 K,明显高于室温,具有理论指导意义.Mn原子和受主半导体之间的相互作用是自旋极化产生的主要原因.计算结果表明,该掺杂材料可以很好的用来制作稀磁半导体,具有良好的应用前景.     

以新型分子距边矢量ν估计和预测烷烃核磁共振碳谱(13C NMR)化学位移和(CSS)

系统研究了核磁共振碳谱与化学位移和规律,以及分子拓扑指数在定量[结]构[波]谱关系（QSSR）中的应用.本文基于矢量路径长度矢量p=（P₁, P₂, P₃,…, P_m）与分子中原子相互作用,提出了一种新型分子距边矢量并发现它与烷烃¹³C NMR 化学位移和有良好线性相关性, 回归方程及其统计参数为:
CSS=bν+p₃=Σ^m_j=0b_jν_j+b₁₀p₃=b₀ν+b₁ν₁+b₂ν₂+b₃ν₃+b₄ν₄+b₅ν₅+b₆ν₆+b₇ν₇+b₈ν₈+b₉ν9_ν+b₁₀P₃ =-13.6011+22.2133 ν₁+28.4121 ν₂+25.9416 ν₃+26.6709 ν₄+14.4976 ν₅+5.7240 ν₆-5.3830 ν₇-3.2152 ν₈-15.0213 ν₉-25.7099 ν₁₀+12.2786P₃ (n=63, R=0.9970, EV=99.68%, RMS=3.7348, F=2418.2; 交互校验CV为: R=0.9893, EV=98.83%, RMS=7.1261, F=664.046); 结果良好.     

Electronic and magnetic structures of chain structured iron selenide compounds

Electronic and magnetic structures of iron selenide compounds Ce2O2FeSe2 （2212＊） and BaFe2Se3 （123＊） are studied by the first-principles calculations. We find that while all these compounds are composed of one-dimensional （1D） Fe chain （or ladder） structures, their electronic structures are not close to be quasi-lD. The magnetic exchange couplings between two nearest-neighbor （NN） chains in 2212＊ and between two NN two-leg-ladders in 123＊ are both antiferromagnetic （AFM）, which is consistent with the presence of significant third NN AFM coupling, a common feature shared in other iron-chalcogenides, FeTe （11＊） and KyFe2-xSe2 （122＊）. In magnetic ground states, each Fe chain of 2212＊ is ferromagnetic and each two-leg ladder of 123＊ form a block-AFM structure. We suggest that all magnetic structures in iron-selenide compounds can be unified into an extended J1-J2-J3 model. Spin-wave excitations of the model are calculated and can be tested by future experiments on these two systems.     

Ni(111)表面一氧化碳和氢共吸附的密度泛函理论研究

本文用密度泛函理论(DFT)的总能计算研究了一氧化碳和氢原子在Ni(111)表面上p(2×2)共吸附系统的原子结构和电子态，结果表明CO和H原子分别被吸附于两个对角p(1×1)元胞的hcp和fcc位置.以氢分子和CO分子作为能量参考点，总吸附能为2.81 eV，相应的共吸附表面功函数φ为6.28 eV.计算得到的C—O，C—Ni和H—Ni的键长分别是1.19?, 1.96?和 1.71?，并且CO分子以C原子处于hcp的谷位与金属衬底原子结合.衬底Ni(111)的最外两层的晶面间距在吸附后的相对变化分别是 关键词： Fisher-Tropsch反应 催化作用 Ni(111) p(2×2)/(CO+H) 共吸附     

Multipartite Entanglement of a Tetrahedron Lattice

Three-dimensional Heisenberg model in the form of a tetrahedron lattice is investigated. The concurrence and multipartite entanglement are calculated through 2-concurrence C and 4-concurrence C4. The concurrence C and multipartite entanglement G4 depend on different coupling strengths Ji and are decreased when the temperature T is increased. For a symmetric tetrahedron lattice, the concurrence C is symmetric about J1 when J~ is negative while the multipartite entanglement G4 is symmetric about J1 when J2 〈 2. For a regular tetrahedron lattice, the concurrence G of ground state is 1/3 for ferromagnetic case while G = 0 for antiferromagnetic ca.se. However, there is no multipartitc entanglement since C4=0 in a regular tetrahedron lattice. The external magnetic field 13 can increase the maximum value of the concurrence GB and induce two or three peaks in Cn. There is a peak in the multipartite entanglement G4 B when G4B is varied as a function of the temperature T. This peak is mainly induced by the magnetic field B.     

伸缩-剪切模式自偏置铌酸锂基复合材料的磁电性能和高频谐振响应

选用多种切型铌酸锂(LiNbO_3)单晶,研究了铁基非晶合金(Metglas)/LiNbO_3叠层复合材料基于伸缩-剪切模式的磁电耦合性能,揭示了铌酸锂单晶压电系数与复合材料剪切磁电耦合系数的对应关系,在使用铌酸锂xzt/30~?切型时得到了最优化剪切磁电系数.通过SrFe12O19薄磁带提供偏置磁场,Metglas/LiNbO_3磁电复合材料可在没有外加直流磁场时实现剪切磁电响应,并在0.991 MHz和3.51 MHz频率时分别测出了谐振磁电系数,有望将铌酸锂基剪切磁电复合材料用于高频磁场探测.     

Electronic structures of ternary iron arsenides A Fe 2 As 2 ( A = Ba,Ca, or Sr)

We have studied the electronic and magnetic structures of the ternary iron arsenides AFe₂As₂ (A = Ba, Ca, or Sr) using the first-principles density functional theory. The ground states of these compounds are in a collinear antiferromagnetic order, resulting from the interplay between the nearest and the next-nearest neighbor superexchange antiferromagnetic interactions bridged by As 4p orbitals. The correction from the spin–orbit interaction to the electronic band structure is given. The pressure can reduce dramatically the magnetic moment and diminish the collinear antiferromagnetic order. Based on the calculations, we propose that the low energy dynamics of these materials can be described effectively by a t−J_H−J₁−J₂-type model [arXiv: 0806.3526v2, 2008].     

Nonlocal Optical Spatial Soliton with a Non-parabolic Symmetry and Real-valued Convolution Response Kernel

Based on the picture of nonlinear and non-parabolic symmetry response, i.e., Δn₂(I)≈ρ(a₀+a₁x-a₂x²), we propose a model for the transversal beam intensity distribution of the nonlocal spatial soliton. In this model, as a convolution response with non-parabolic symmetry, Δ n₂(I)≈ρ(b₀+b₁f-b₂f² with b₂/b₁>0 is assumed. Furthermore, instead of the wave function Ψ, the high-order nonlinear equation for the beam intensity distribution f has been derived and the bell-shaped soliton solution with the envelope form has been obtained. The results demonstrate that, since the existence of the terms of non-parabolic response, the nonlocal spatial soliton has the bistable state solution. If the frequency shift of wave number β satisfies 0<4(β-ρb₀/μ)<3η₀/8α, the bistable state soliton solution is stable against perturbation. It should be emphasized that the soliton solution arising from a parabolic-symmetry response kernel is trivial. The sufficient condition for the existence of bistable state soliton solution b₂/b₁>0 has been demonstrated.     

DISLOCATION DISSOCIATION ON CLIMB PLANE IN TEXTURED YBa2Cu3O7-δ SUPERCONDUCTOR

Using high resolution electron microscopy, the structure of [100] tilt boundary with misorientation of 1.2° in YBa₂Cu₃O_7-δ has been determined. The boundary is shown to consist of an array of partial dis-locations, These partials result from the dissociation of a perfect dislocation with a Burgers vector [0, 0, c] on its climb plane according to the reaction, b→b₁+b₂+b₁+b₂+b₁+b₂. Here b=[00c], b₁=[O,b/2, c/6} (or [a/2, 0, c/6] ). b₂=[0, -b/2. c/6] (or[ -a/2, 0, c/6] ). The spacing between the perfect dislocations satisfies the Read-Shockley formula. There exist no amorphous phases in the boundary region.     

Analysis of temperature and 1 MeV proton irradiation effects on the light emission in bulk silicon (npn) emitter-base bipolar junctions

In this work, we present the temperature and 1 MeV irradiation proton effects on the light emission in bulk silicon emitter-base junctions for direct and reverse polarizations. Our samples were exposed at room temperature to 5.3 × 10⁸, 5.3 × 10¹⁰, 5 × 10¹¹, 5 × 10¹² and 5 × 10¹³ p cm⁻². The spectral range for which electroluminescence spectrums were recorded for forward and reverse polarizations is 0.6–2 eV. For forward bias, EL maximum intensity occurs at 1.0923 ± 0.0001 eV (structure (a)) which decreases as function of irradiation fluencies. For reverse bias, the spectra contain two structures (b) and (c). The first structure (c) occurred at 1.6243 ± 0.0013 eV is independent of irradiation while the second structure (b) decreases as function of fluencies irradiation. The Gaussian deconvolution of (b) shows two sub-structures (b₁) and (b₂) which are located, respectively, at 0.8064 ± 0.0004 eV and 0.9917 ± 0.0016 eV. We studied temperature dependence of full width at half-maximum (FWHM) and we found that the phonons involved in (a), (b₁) and (b₂) on the one hand and (c) on the other hand are not the same. Moreover, we obtained from the study of EL intensity temperature dependence that the activation energies of (a), (b₁) and (b₂) are identical and differ from that of (c). These effects enable us to conclude that visible light emission does not have the same origin as that in infra-red. From these observations, we can attribute the structures (a) and (b) to indirect inter-bands transitions and (c) to a direct intra-band transitions.