Study on the Quantum FK Model

In this paper, we present a variational method which is suitable for investigating the quantum fienkel-Kontorova model. For the cases of using the coherent state and the squeezed state as the trial wave functions of the ground states, the quantum Hamiltonians and the quantum maps are given. For the second case, we present the phase diagram and devil's stairs using the effective potential method, determine the critical points K_c for different l using Greene's criterion. The results given in the present paper are qualitatively consistent with those of the numerical experiments.^[6]     

Structural,electronic,and magnetic behaviors of 5d transition metal atom substituted divacancy graphene:A first-principles study

Structural, electronic, and magnetic behaviors of 5d transition metal(TM) atom substituted divacancy(DV) graphene are investigated using first-principles calculations. Different 5d TM atoms(Hf, Ta, W, Re, Os, Ir, and Pt) are embedded in graphene, these impurity atoms replace 2 carbon atoms in the graphene sheet. It is revealed that the charge transfer occurs from 5d TM atoms to the graphene layer. Hf, Ta, and W substituted graphene structures exhibit a finite band gap at high symmetric K-point in their spin up and spin down channels with 0.783 μB, 1.65 μB, and 1.78 μB magnetic moments,respectively. Ir and Pt substituted graphene structures display indirect band gap semiconductor behavior. Interestingly, Os substituted graphene shows direct band gap semiconductor behavior having a band gap of approximately 0.4 e V in their spin up channel with 1.5 μB magnetic moment. Through density of states(DOS) analysis, we can predict that d orbitals of 5d TM atoms could be responsible for introducing ferromagnetism in the graphene layer. We believe that our obtained results provide a new route for potential applications of dilute magnetic semiconductors and half-metals in spintronic devices by employing 5d transition metal atom-doped graphene complexes.     

CaBa-铝酸盐玻璃中Cr4+谱线宽度随温度的变化

测量了15~300K温度范围内57.5%Al_1.5O-35%CaO-7.5%BaO玻璃中四价铬的发射光谱.这种材料中铬离子的能级处于Tanabe-Sugano图上弱场范围中,最低的激发态是³T₂,发射谱是一个宽带.按照单频近似理论拟合低温下的光谱,得到³T₂能级的零声子线位置E_zp=8400cm^-1,声子能量tω=320cm^-1,黄昆因子S=358.尽管单频近似能够较好地描述低温下的线形,发射光谱宽度随温度的变化却与单频近似理论的结果不符.讨论了这种差别的原因,认为可能的解释是与激发态耦合的声子能量大于与基态耦合的声子能量.     

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.     

Frenkel-Kontorova model with toda interactions

We have studied the Frenkel-Kontorova (FK) model with Toda interactions. The phase diagram is found to be asymmetric due to the exponential form of the Toda interaction. The reflection symmetry observed in the standard FK model is broken here. The singularity spectrum and the generalized dimension are calculated and their dependence on the nonlinearity parameter is discussed. The critical exponents of the gap in the phonon spectrum, the correlation length, and the Peierls-Nabarro barrier are found to be the same as those in the standard FK model and are independent of the nonlinearity parameter.     

Surface infra-red emission during alkali–metal incorporation at an oxide surface

Thermal emission of infra-red radiation from excited vibrational states is a sensitive probe of surface lattice dynamics, allowing the effects of adsorbed species to be studied in unprecedented detail. Here we examine the incorporation of adsorbed K into a NiO surface by following the formation of K₂O₂ and KNiO₂ through the evolution of the phonon spectrum. The resolution attained in the emission experiment yields new insight into processes of interdiffusion and growth. We identify O atoms as the mobile species at annealing temperatures up to 300 K, with K/Ni interdiffusion occurring after annealing at 600 K.     

Brillouin light scattering in CMR manganite films

Thin films of La_0.7A_0.3MnO₃ (A=Ce, Ca, and Sr) and La_0.55Ho_0.15Sr_0.3MnO₃ manganites have been investigated by Brillouin light scattering at room temperature. The phonon spectra for the Ce-doped sample showed an interesting three-peak structure at frequency shifts of 11.4, 13.8 and 16.1 GHz, with negligible dispersion and in-plane anisotropy. For a fixed scattering angle, the phonon spectrum of the other samples showed a broad peak at a smaller frequency (<10 GHz). It is shown that the observed phonon frequency decreases with increasing ionic character of the La–Mn bonds resulting from the replacement of part of the atoms of La by Ce, Ca, Sr and Ho.     

The Universal Plateau Structure of Lyapunov Exponents for Period Doubling Cascade Attractors

Using algebraic. analysis method for periodic orbits of Hknon map, we derive the boundary equations of stable window and Lyapunov exponent plateau region on the space of nonintegrability parameter A and dissipation parameter J. Ekom the real root of these equations, we obtain the plateau width of Lyapunov exponent W_p = A_p,max - A_p,min and the stable tvindorv width W_s = A_p,max - A_p,min for high periodic orbits. The calculated result of plateau structure ratio α4 = W_p/W_S for period-4 orbit agrees with the conjectural analytical formula: α4 = 2J²/(1+J⁴). Hence our result presents further evidence of universal dependence of Lyapunov exponent plateau structure on the dissipation parameter for period doubling cascade attractors of nonlinear system in transition from order to chaos.     

正交相Fe2(MoO4)3的制备与表征及其负膨胀行为的第一性原理研究

采用水热合成法制备出Fe₂(MoO₄)₃样品, 并用高温X-射线衍射、热重和差示扫描量热同步热分析仪对其进行表征, 发现样品在510 ℃附近发生低温单斜相和高温正交相之间的可逆相变, 且正交相表现出负膨胀特征. 采用第一性原理计算了正交相Fe₂(MoO₄)₃ 的原子、电子结构以及声子谱、声子态密度, 并和可获得的实验结果进行了系统的比较. 结果显示正交相Fe₂(MoO₄)₃中MoO₄四面体较之FeO₆八面体具有更强的刚性. 发现最低频的光学支处具有最负的格林乃森(Grüneisen)系数, MoO₄四面体和FeO₆ 八面体相连的桥氧原子的横向振动、FeO₆八面体柔性扭曲转动以及MoO₄四面体的刚性翻转共同导致了Fe₂(MoO₄)₃负膨胀现象的发生.     

Spontaneous excitation of discrete breathers in crystals with the NaCl structure at elevated temperatures

The density of phonon states at various temperatures has been calculated for crystals with the NaCl structure with equal and strongly differing weights of anions and cations. It has been shown that, in the crystal with a considerable difference in the weights of components, a wide band gap exists in the spectrum of phonon states, which leads to spontaneous excitation of nonlinear localized vibrational modes??gap discrete breathers having frequencies inside the band gap, if the temperature is sufficiently high. It has been found that the peak of the density of phonon states lying above the spectrum of linear vibrations appears at elevated temperatures, which can indicate the existence of discrete breathers with corresponding frequencies. It has been noted that, previously, the existence of gap discrete breathers in the NaI crystal at 555 K was shown experimentally. The presented results bring up the question of the theoretical justification and experimental observation of the breathers with frequencies above the phonon spectrum.     

First-Principles Calculations of the AS,, Electronic Structures

The changes in the GaAs electronic structure due to the arsenic-antisite defect have been calculated by using LDF-LMTO-ASA method to a D_2d-symmetry-supercell ( Ga₁₅As₁₇□₃₂)c,o ntains 15 gallium atoms, 17 arsenic atoms and 32 empty spheres. The results show that the central AsGa atom is antibonding with its nearest neighbor arsenic atoms and therefore induces gap states in GaAs. The gap states are composed of A₁-like state and T₂-like state. The bonding properties of gap states have been analyzed in detail by using density of states (DOS) and combined coefficients of wavefunctions. Our results of E_A1 =E_v+0.70 eV and= E_T2+1.07eV are in good agreement with experiments as well as previous calculation results obtained by other self-consistent methods.     

铯原子里德伯态精细结构测量

里德伯态光谱是测量里德伯态能级结构和中性原子间相互作用的常用技术手段,特别是高精度的里德伯光谱,可以测量室温原子气室中由偶极相互作用等导致的原子能级频移.在实验中利用反向的852 nm激光和509 nm激光实现了室温原子气室中铯原子6S_(1/2)—6P_(3/2)—57S(D)跃迁的级联双光子激发,实现了里德伯态原子的制备.基于阶梯型电磁诱导透明获得了铯原子里德伯态的高分辨光谱.实验中,基于速度选择的射频边带调制技术,对光谱信号进行了频率标定,测量了铯原子里德伯态57D_(3/2)和57D_(5/2)的精细分裂,分裂间隔为(354.7±2.5)MHz,与理论计算结果基本一致.速度选择的射频调制光谱可以实现里德伯态原子的能级分裂测量,其测量精度对于单光子跃迁的绝对激光频率不敏感;实验中影响57D_(3/2)和57D_(5/2)精细分裂间隔测量精度的主要因素是功率加宽导致的电磁感应透明信号的展宽和509 nm激光频率扫描的非线性.     

Specific heat of the cubic high-Tc superconductor Ba0·6K0·4BiO3

We report magnetic susceptibility and specific heat measurements on polycrystalline samples of the 30 K superconductor Ba_0·6K_0·4BiO₃. Normal-state magnetization measurements indicate a Pauli-paramagnetic susceptibility of χ_pauli = 2.3 × 10⁻⁵ emu/mole, from which we infer a value for the density of states at the Fermi level of N(0) = 8.6 × 10 ²¹ev⁻¹cm.⁻³ Specific heat measurements performed between 1.6 K and 40 K indicate that considerable lattice softening occurs at low temperatures; the effective Debye temperature drops from 280 K at 35 K to 210 K at 4 K, implying that soft phonon modes are present in this compound. This result indicates that conventional phonon-mediated interactions may be responsible for the high transition temperature exhibited by Ba_0·6K_0·4BiO₃.     

The Plateau and Symmetrical Structure of Lyapunov Exponents in 2-Dimensional Homogeneous. Dissipative Map

The universal crossover behavior of Lyapunov exponents in transition from conservative limit to dissipative limit of dynamical system is studied. We discover numerically and prove analytically that for homogeneous dissipative two-dimensional maps, along the equal dissipation line in parameter space, two Lyapunov exponents λ₁ and λ₂ of periodic orbits possess a plateau structure, and around this exponent plateau value, there is a strict symmetrical relation between λ₁ and λ₂ no matter whether the orbit is periodic, quasiperiodic, or chaotic.The method calculating stable window and Lyapunov exponent plateau widths is given. For Hénon map and 2-dimensional circle map, the analytical and numerical results of plateau structure of Lyapunov exponents for period-1,2 and 3 orbits are presented.     

一个新的恒Lyapunov指数谱混沌吸引子与电路实现

通过对改进恒Lyapunov指数谱混沌系统进行进一步演变,并引入新的绝对值项,发现了一种新的混沌吸引子.首先,通过相图、Poincar映射、Lyapunov指数以及功率谱,证明该混沌吸引子的存在性.接着,分析研究了这种新型混沌吸引子的基本动力学行为.Lyapunov指数谱、分岔图和状态变量幅值演变的数值仿真说明,该系统存在全局线性调幅参数,在该参数的调整下,系统输出三维信号的幅度皆能得到线性调整,而系统保持相同的混沌吸引子与Lyapunov指数谱.最后,通过构建电路实现了该混沌系统,观察到相应的混沌吸引子,也验证了全局线性调幅参数的调幅作用,数值仿真与电路实现有很好的一致性.     

隧道电子谱的温度修正

由隧道电子谱通过强耦合超导能隙方程反演面求得有效声子谱的过程,要求电子态密度在T→OK条件下测量,否则会存在相当大的误差,所求得的有效声子谱也与真正的谱形偏离很远,本文给出一种校正这个温度效应的方法,可克服这个困难,采用此方法后,即使在T/T_c=0.22的条件下测量隧道谱,也可以得到正确的有效声子谱、λ与μ^*值。 关键词：     

Hybrid density functional study on lattice vibration,thermodynamic properties,and chemical bonding of plutonium monocarbide

Hybrid density functional theory is employed to systematically investigate the structural,magnetic,vibrational,thermodynamic properties of plutonium monocarbide(Pu C and Pu C_(0.75)).For comparison,the results obtained by DFT,DFT + U are also given.For Pu C and Pu C_(0.75),Fock-0.25 hybrid functional gives the best lattice constants and predicts the correct ground states of antiferromagnetic(AFM) structure.The calculated phonon spectra suggest that Pu C and Pu C_(0.75) are dynamically stable.Values of the Helmholtz free energy ?F,internal energy ?E,entropy S,and constant-volume specific heat C_v of Pu C and Pu C_(0.75) are given.The results are in good agreement with available experimental or theoretical data.As for the chemical bonding nature,the difference charge densities,the partial densities of states and the Bader charge analysis suggest that the Pu–C bonds of Pu C and Pu C_(0.75) have a mixture of covalent character and ionic character.The effect of carbon vacancy on the chemical bonding is also discussed in detail.We expect that our study can provide some useful reference for further experimental research on the phonon density of states,thermodynamic properties of the plutonium monocarbide.     

Non-Maxwellian anisotropic velocity distribution of metastable argon atoms in a thin discharge cell

For an argon glow discharge in a 1 mm thick cell at room temperature, we have observed the absorption spectrum of the 1s₃–2p₂ (Paschen notation) line by using a diode laser. It is found that, with a decrease in the gas pressure below 0.1 Torr, the linewidth drastically decreases; at 0.02 Torr the velocity distribution of the metastable atoms in the surface normal direction has an apparent temperature of 144 K. The velocity distribution is also found to be anisotropic: the spectrum profile depends on the direction of observation with respect to the surface normal. These phenomena are explained by a model in which the velocity distribution of the metastable atoms is controlled by collisional quenching at the wall surface and velocity-changing collisions with ground state atoms.     

含硫宽禁带Ga2Te3基热电半导体的声电输运特性

目前对宽禁带半导体热电材料的研究开始升温, 原因是本征情况下宽禁带半导体往往具有低的热导率和高的Seebeck系数. Ga₂Te₃ 是一类带有缺陷的宽禁带半导体, 其在临界温度680± 10 K和757± 10 K处会参与共析转变和包晶反应, 因此会产生反应热. 本次工作采用少量的S元素等电子替换Ga₂Te₃中的Te元素, 观察到在临界温度附近热焓的变化, 但没有相变发生. 受热焓变化的影响这类材料在临界温度附近出现了较活跃的声电输运行为, 具体表现为热容和Seebeck系数(α)明显增大及热扩散系数(热导率)和电导率下降. 例, 对于x=0.05的材料, 其α值从596 K 时的376.3(μV·K^-1)迅速增大到695 K时的608.2(μV·K^-1), 然后又随温度升高到764 K时迅速降低到213.8(μV·K^-1). 在596 K到812 K范围, Seebeck系数和电导率几乎随温度均呈Z字形变化. 这些输运行为的变化揭示了在Ga₂Te₃基半导体中声子和载流子的临界散射特点, 这种临界散射特征对以后的继续研究具有重要的参考价值.     

锶原子光晶格钟自旋极化谱线的探测

87Sr原子存在核自旋,在磁场作用下原子能级会分裂成不同塞曼子能级.通过光抽运对原子进行自旋极化,其自旋极化谱线的探测为锶光钟系统的闭环锁定提供精确的频率参考.本文对~(87)Sr原子钟跃迁能级5s~2~1S_0→5s5p~3P_0中的m_F=+9/2和m_F=-9/2的塞曼磁子能级自旋极化谱线进行了探测.经过一级宽带冷却和二级窄线宽冷却与俘获后,锶冷原子温度为3.9μK,原子数目为3.5×10~6.利用邻近"魔术波长"的813.426 nm半导体激光光源实现水平方向的一维光晶格装载.采用归一化探测方法用线宽为Hz量级的698 nm钟激光对~1S_0→~3P_0偶极禁戒跃迁进行探测,在150 ms的探测时间下获得线宽为6.7 Hz的钟跃迁简并谱.在磁光阱竖直方向施加一个300 mGs的偏置磁场获得塞曼分裂谱,并通过689 nm的圆偏振自旋极化光进行光抽运,最终在探测时间为150 ms时,获得左右旋极化谱线线宽分别为6.2 Hz和6.8 Hz.