Lattice defect model with two successive melting transitions

A lattice model is presented for the rotational stiffness of molecular crystals. In contrast to models with only linear elasticity, dislocations and disclinations are independent. If l is the length scale of this stiffness, I show that for large l, melting proceeds via two Kosterlitz-Thouless transitions. For smaller l, these move closer together, possibly changing their character, until there is only one transition of first order.     

Hyperscaling for polymer rings

The statistics of a long closed self-avoiding walk (SAW) or polymer ring on a d-dimensional lattice obeys hyperscaling. The combination p_NR²_N^d/2μ^−N (where p_N is the number of configurations of an oriented and rooted N-step ring, R²_N a typical average size squared, and μ the SAW effective connectivity constant of the lattice) is equal for N å ∞ to a lattice-dependent constant times a universal amplitude A(d). The latter amplitude is calculated directly from the minimal continous Edwards model to second order in 4 − d. The case of rings at the upper critical dimension d = 4 is also studied. The results are checked against field-theoretical calculations, and former simulations. As a consequence, we show that the universal constant λ appearing to second order in in all critical phenomena amplitude ratios is equal to .     

Influence of magnetization on lattice constants of 3d transition metal alloys

A simple relation is found in 3d transitional metal alloys between the lattice constant and the magnetization, which can be described with an equation: a(x) = a₀^A· (1 − x) + a₀^B. x + C μ(x). It is proposed that studies of lattice constants at high temperatures may serve as an experimental method to detect the existence of localized moments above T_c. The anomalous thermal expansion of the Invar alloy is explained as a result of the collapse of localized moments above T_c.     

光晶格动量依赖偶极势中原子运动

研究了原子在光晶格偶极势依赖原子动量情况下的运动, 特别考虑了偶极势对原子动量的依赖特性. 对动量和位置的方差研究表明, 原子的动量方差呈现压缩性质, 位置方差呈现放大性质.据此我们预言光晶格动量依赖偶极势中的单粒子态可能接近动量压缩线态. 研究结果还表明, 红失谐情况下原子的动量演化可分为三个过程: 第一个过程是慢减速过程, 初始动量较大的原子, 动量以近似阻尼振荡的形式衰减; 第二个过程是快减速过程, 当动量被减速到接近到光子动量时, 动量迅速减小到hk(Ω/γ)², 其中hk为光子动量, Ω为拉比频率, γ为原子波函数衰减函数; 第三个过程是原子被囚禁过程, 当原子动能被降低到小于势井深度时, 原子被囚禁在晶格波腹附近. 关键词： 动量演化 光晶格 压缩态     

First principles investigation of protactinium-based oxide-perovskites for flexible opto electronic devices

The structural,elastic,mechanical,electronic,and optical properties of KPaO_3 and RbPaO_3 compounds are investigated from first-principles calculations by using the WIEN2 k code in the frame of local density approximation(LDA) and generalized gradient approximation(GGA).The calculated ground state quantities,such as lattice constant(α_0),ground state energy(E),bulk modulus(S),and their pressure derivative(B_p) are in reasonable agreement with the present analytical and previous theoretical results and available experimental data.Based on several elastic and mechanical parameters,the structural stability,hardness,stiffness and the brittle and ductile behaviors are discussed,which reveal that protactiniumbased oxide series of perovskites is mechanically stable and possesses weak resistance to shear deformation compared with resistance to unidirectional compression while flexible and covalent behaviors are dominated in them.The analysis of band profile through Trans-Blaha modified Becke-Johnson(TB-mBJ) potential highlights the underestimation of bandgap with traditional density functional theory(DFT) approximation.Specific contribution of electronic states is investigated by means of total and partial density of states and it can be evaluated that both compounds are(Γ-Γ) direct bandgap semiconductors.All fundamental optical properties are analyzed while attention is paid to absorption and reflection spectra to explore extensive absorptions and reflections of these compounds in high frequency regions.The present method represents an influential approach to calculating the whole set of elastic,mechanical,and opto-electronic parameters,which would conduce to the understanding of various physical phenomena and empower the device engineers to implement these materials in flexible opto-electronic applications.     

On the appearance of ferromagnetism in Y(Co1−xAlx)2 alloys

The appearance of ferromagnetism in Y(Co_1−xAl_x)₂ is discussed in terms of a d band model. The approximate d bands for YCo₂ and Y(Co_1−x)₂ are calculated and the decrease in the electronic energy due to magnetization of the spin of estimated. The energy decrease is the largest in YCo₂, and it gradually decreases as the Al content increases, if the lattice constant is fixed, while this energy decrease increases if the lattice constant increases with increasing Al content. These results of calculations give a good account of the appearance of ferromagnetism in Y(Co_1−xAl_x)₂ around x = 0.15. The ferromagnetism in Sc(CO_1−xAl_x)₂ is also discussed, leading to the appearance of ferromagnetism between x = 0.15 and 0.30.     

电磁波在周期介质中的传播及二维光子晶体的光子带结构

光子晶体是光学与凝聚态物理交叉的新领域,也是近年来应用物理学的一个重要研究领域,它是一种由介电常数高的(低的)介质在另一种介电常数低的(高的)背景介质中周期排列所组成的人造多维周期结构材料,能够产生光子带隙。频率落在带隙内的光在晶体里沿任何方向都不能传播,因而具有能够抑制原子、分子的自发辐射等诱人的光电子学特性,在基础研究和实际应用上都有着巨大的潜力。本文在这一领域里进行了富有成效的研究,获得了很好的结果。主要有:(1)利用平面波展开方法来计算二维光子晶体的带隙结构。首先,我们设计正方晶胞的二维光子晶体模型。设x₃方向为介质柱的轴方向,二维周期结构在x₁-x₂平面上。晶胞的晶格常数为a,半径为r,介质柱和空气柱的介电常数分别为ε_a=17和ε_b=1,a>2r。设计的核心思想是通过降低光子晶体结构的对称性,消除光子能带在晶体的布里渊区高对称点上的本征简并。(2)对于二维光子晶体的电磁波理论及周期介质中的Bloch波解做了详细的推导,给出了光子晶体中禁带存在的理论依据。同时以正方格子晶格的二维光子晶体为例,验证了电介质在空气圆孔中的排列存在E偏振和H偏振的光子带隙重叠区,称为绝对光子带隙。对于二维的光子晶体,两种本征偏振模式的光子能带结构可以独立地调节,以实现两者的光子带隙的最优重叠, 从而大大提高了二维光子晶体的完全带隙宽度。     

Fermi-Pasta-Ulam β 格点链系统能量载流子研究

Fermi-Pasta-Ulam (FPU) β格点链中能量输运的载流子是孤子还是声子一直存在较多的争议. 本文通过单脉冲方法, 明确了一个能量波包在该格点链系统中从声子波包转变成为孤子波包的条件, 即波包能量达到一定阈值. 基于纯四次势链的声子真空效应, 构造了由FPU-β链与纯四次势链构成的双段链系统. 通过对比研究双段链系统和单段FPU-β链中的热流, 发现低温下声子是FPU-β链中能量的主要载流子, 而随着温度的升高孤子逐步取代声子成为能量的主要载流子. 关键词： Fermi-Pasta-Ulam格点链 声子 孤子 热传导     

Integrability,multi-soliton and rational solutions,and dynamical analysis for a relativistic Toda lattice system with one perturbation parameter

Under investigation in this paper is a relativistic Toda lattice system with one perturbation parameter α abbreviated as RTL_(α) system by Suris, which may describe the motions of particles in lattices interacting through an exponential interaction force. First of all, an integrable lattice hierarchy associated with an RTL_(α) system is constructed, from which some relevant integrable properties such as Hamiltonian structures, Liouville integrability and conservation laws are investigated. Secondly, the discrete generalized(m, 2 N-m)-fold Darboux transformation is constructed to derive multi-soliton solutions, higher-order rational and semirational solutions, and their mixed solutions of an RTL_(α) system. The soliton elastic interactions and details of rational solutions are analyzed via the graphics and asymptotic analysis. Finally, soliton dynamical evolutions are investigated via numerical simulations,showing that a small noise has very little effect on the soliton propagation. These results may provide new insight into nonlinear lattice dynamics described by RTL_(α) system.     

Renormalization group invariant matrix elements of ΔS=2 and ΔI=3/2 four-fermion operators without quark masses

We introduce a new parameterization of four-fermion operator matrix elements which does not involve quark masses and thus allows a reduction of systematic uncertainties. In order to simplify the matching between lattice and continuum renormalization schemes, we express our results in terms of renormalization group invariant B-parameters which are renormalization-scheme and scale independent. As an application of our proposal, matrix elements of ΔI=3/2 and SUSY ΔS=2 operators have been computed. The calculations have been performed using the tree-level improved Clover lattice action at two different values of the strong coupling constant (β=6/g²=6.0 and 6.2), in the quenched approximation. Renormalization constants and mixing coefficients of lattice operators have been obtained non-perturbatively. Using lowest order χPT, we also obtain ππ|O₇|K^NDR_I=2=(0.11±0.02) GeV⁴ and ππ|O₈|K^NDR_I=2=(0.51±0.05) GeV⁴ at μ=2 GeV.     

Phonon dispersion on Ag(100) surface:A modified analytic embedded atom method study

Within the harmonic approximation, the analytic expression of the dynamical matrix is derived based on the modified analytic embedded atom method(MAEAM) and the dynamics theory of surface lattice. The surface phonon dispersions along three major symmetry directionsΓˉXˉ, Γˉ Mˉ, and Xˉ Mˉ are calculated for the clean Ag(100) surface by using our derived formulas. We then discuss the polarization and localization of surface modes at points Xˉ and Mˉ by plotting the squared polarization vectors as a function of the layer index. The phonon frequencies of the surface modes calculated by MAEAM are compared with the available experimental and other theoretical data. It is found that the present results are generally in agreement with the referenced experimental or theoretical results, with a maximum deviation of 10.4%. The agreement shows that the modified analytic embedded atom method is a reasonable many-body potential model to quickly describe the surface lattice vibration. It also lays a significant foundation for studying the surface lattice vibration in other metals.     

一端附壁高分子链的Monte Carlo研究

采用简立方格点上的Monte Carlo模拟,研究一端被无限大不可穿透平面壁吸附的高分子链的均方末端距<R²>,以及高分子链的质量中心到平面吸附壁的平均距离<Z>,与链长N、参数u(u=e^-ε/kT,ε是链骨架原子间的相互作用能量,k是玻耳兹曼常数,T是热力学温度)的关系。结果表明:<R²>和<Z>都服从标度律,<R²>=αN^γ,<Z>=βN^η,其中,γ、η、α、β都是u的函数;u从1减小到0.5,则γ从1.01增大到1.19,η从0.51增大到0.60.     

Effect of magnon–phonon interaction on transverse acoustic phonon excitation at finite temperature

A magnon–phonon interaction model is developed on the basis of two-dimensional square Heisenberg ferromagnetic system. By using Matsubara Green function theory transverse acoustic phonon excitation is studied and transverse acoustic phonon excitation dispersion curves is calculated on the main symmetric point and line in the first Brillouin zone. On line Σ it is found that there is hardening for transverse acoustic phonon on small wave vector zone (nearby point Γ), there is softening for transverse acoustic phonon on the softening zone and there is hardening for transverse acoustic phonon near point M. On line Δ it is found there is no softening and hardening for transverse acoustic phonon. On line Z it is found that there is softening for transverse acoustic phonon on small wave vector zone (nearby point X) and there is hardening for transverse acoustic phonon nearby point M. The influences of various parameters on transverse acoustic phonon excitation are also explored and it is found that the coupling of the magnon–phonon and the spin wave stiffness constant play an important role for the softening of transverse acoustic phonon.     

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     

Effect of γ-radiation on the phase transition temperature of Li0.5(NH4)0.5SO4

Polycrystalline lithium-ammonium sulphate samples were subjected to X-ray diffraction analysis for determining the lattice parameters of the prepared mixed crystals. The compositions of the samples were determined using X-ray microanalysis.

The Li_0.5(NH₄)_0.5SO₄ samples were irradiated with different doses of γ-radiation in order to investigate the effect of this ionizing radiation on the phase transition temperatures T_c1 and T_c2. The temperature dependence of the d.c. resistivity ρ_d.c. and dielectric constant of irradiated samples showed (i) a shift of T_c1 to higher temperatures; (ii) a shift of T_c2 to lower temperatures; and (iii) the appearance of a new anomaly near 128°C at moderately high γ-doses. The mechanisms giving rise to this behaviour are discussed.     

Study on the local structure of (CrO6) complex in garnet crystals by optical and EPR spectrum

The local lattice structure distortions for YAG and YGG systems doped with Cr³⁺ have been investigated by the d³ configuration complete energy matrices which contain the Zeeman energy besides the electron–electron interaction, the trigonal crystal field as well as the spin–orbit coupling interaction. The local lattice structure parameters R and θ of (CrO₆)⁹⁻ complex are determined for Cr³⁺ in YAG and YGG systems, respectively. The calculated results show that the local lattice structures have expansion distortions, which almost tend to the same after distortions. Meanwhile, the EPR parameter D, g factors (g_||, g) and optical spectrum of these systems have been interpreted uniformly by quantitative calculation. It is shown that the effect of the orbit reduction factor k on g factors (g_||, g) cannot be ignored.     

钙钛矿锰氧化物(La1-xGdx)4/3Sr5/3Mn2O7 (x=0, 0.025) 磁性和输运性质研究

采用传统的高温固相烧结法制备了双层钙钛矿锰氧化物(La_1-xGd_x)_4/3Sr_5/3Mn₂ O₇ (x=0, 0.025)多晶样品. 通过X射线衍射仪研究发现样品为Sr₃Ti₂O₇型四方结构, 空间群为I4/mmm; 磁性测量表明, Gd³⁺掺杂后的样品(La_0.975Gd_0.025)_4/3Sr_5/3Mn₂O₇的三维磁有序转变温度(T_C1^3D)、磁化强度(M)均降低, 这是由于Gd³⁺的掺杂引起晶格的畸变, 从而使得晶格常数发生改变, 减弱了铁磁耦合而导致的; 通过电子自旋共振谱测量发现, 在T_C^3D<T<300 K温度范围内, 两样品在顺磁的基体上均有短程的铁磁团簇存在, 出现了相分离现象. 电性测量表明: 两样品分别在T_C1^3D (La_4/3Sr_5/3Mn₂O₇ 样品的三维磁有序转变温度, T_C0^3D)<T<300 K温度范围内均以三维变程跳跃的方式导电, 分析得出Gd³⁺的掺杂使得载流子局域长度的减小. 这表明载流子需要吸收更多的能量才能克服晶格的束缚进行跳跃, 因此(La_0.975Gd_0.025)_4/3Sr_5/3Mn₂ O₇ 样品的电阻较高.     

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.     

Perpendicular magnetization and exchange bias in epitaxial NiO/[Ni/Pt]2 multilayers

The realization of perpendicular magnetization and perpendicular exchange bias(PEB)in magnetic multilayers is important for the spintronic applications.NiO(t)/[Ni(4 nm)/Pt(1 nm)]₂multilayers with varying the NiO layer thickness t have been epitaxially deposited on SrTiO;(001)substrates.Perpendicular magnetization can be achieved when t<25 nm.Perpendicular magnetization originates from strong perpendicular magnetic anisotropy(PMA),mainly resulting from interfacial strain induced by the lattice mismatch between the Ni and Pt layers.The PMA energy constant decreases monotonically with increasing t,due to the weakening of Ni(001)orientation and a little degradation of the Ni–Pt interface.Furthermore,significant PEB can be observed though NiO layer has spin compensated(001)crystalline plane.The PEB field increases monotonically with increasing t,which is considered to result from the thickness dependent anisotropy of the NiO layer.     

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.