Magnetism of fcc/fcc, hcp/hcp twin and fcc/hcp twin-like boundaries in cobalt

The magnetic moments of the fcc/fcc, hcp/hcp twin and fcc/hcp twin-like boundaries in cobalt were investigated by first-principles calculations based on density functional theory. The magnetic moments in fcc/fcc were larger than those of the bulk fcc, while the variations in the magnetic moment were complicated in hcp/hcp and fcc/hcp. The magnetovolume effect on the magnetic moment at the twin(-like) boundaries was investigated in terms of the local average atomic distance and the average deviation from equilibrium; however, the complicated variations in the magnetic moment could not be explained from the magnetovolume effect. Next, the narrowing (or broadening) of the partial density of states (PDOS) width of 3d orbitals, the number of occupied states for the spin-down channel, and the PDOS around the Fermi level were investigated. The entire variation in the magnetic moment at the twin(-like) boundaries could be understood in terms of these factors. Charge transfer occurred in hcp/hcp. In this case, the contributions of 4s and 4p electrons to the variation in the magnetic moment were relatively large.     

C M ? C N D -computable state

The notions of D-computable state and D-concurrence are generalized to the C ^M ⊗ C ^N system. A class of D-computable state on C ^M ⊗ C ^N is given and the calculating method of the lower bound of D-concurrence is provided. The obvious expression of the lower bound of D-concurrence for the state mixed by two D-pure states is derived. Supported by the National Natural Science Foundation of China (Grant No. 60433050) and the Key Project of the Science Foundation of Xuzhou Normal University (Grant No. 06XLA05)     

异质富勒烯C19M(M=Cr,Mo,W)的结构和电子性质的计算研究

采用密度泛函理论(DFT)中的B3LYP方法, 在LANL2DZ基组水平上, 优化了C₁₉M(M=Cr,Mo,W)团簇的几何结构, 得出了它们的基态构型, 并研究了基态结构的物理化学性能.结果表明: 不同的M原子替换后, C₁₉M的动力学稳定性相差不大, 而热力学稳定性随着M原子序数的增加而逐渐升高; 通过对C₁₉M的前线轨道分析发现, M原子对各个轨道均有一定的贡献, M原子对各个轨道的贡献大致随着M原子序数的增加而增加, C₁₉M中金属原子M(M=Cr,Mo,W)上集中了大量的正电荷; C₁₉M的芳香性随着M原子序数的增加而减弱.     

Chebyshev-series representation for the energy levels of U4+

Summary The energy levels of U⁴⁺ have been analysed using a ten-parameter Hamiltonian and, in particular, the effect of the magnetic and configuration interactions is examined. Bivariate polynomials of double Chebyshev series for each energy level are derived in terms of Marvin integralM ⁰ and configuration interaction parametera. A diagram showing transition fromLS tojj coupling is given. The author of this paper has agreed to not receive the proofs for correction.     

Large N expansion for strongly-coupled boson–fermion mixtures

We study a many-body mixture of an equal number of bosons and two-component fermions with a strong contact attraction. In this system bosons and fermions can be paired into composite fermions. We construct a large N extension where both bosons and fermions have the extra large N degrees of freedom and the boson–fermion interaction is extended to a four-point contact interaction which is invariant under the O(N) group transformation, so that the composite fermions become singlet in terms of the O(N) group. It is shown that such O(N) singlet fields have controllable quantum fluctuations suppressed by 1/N factors and yield a systematic 1/N-expansion in terms of composite fermions. We derive an effective action described by composite fermions up to the next-to-leading-order terms in the large N expansion, and show that there can be the BCS superfluidity of composite fermions at sufficiently low temperatures.     

Kernquadrupolwechselwirkung für Elektronenkonfigurationen vom Typ s p d und Anwendung auf das Lanthan I-Spektrum

The electrostatic and spin-orbit matrices are calculated for spd configurations in LS-coupling using the sp-parent system. Diagonalizing the energy matrices by an electronic computer approximative eigenvectors in intermediate coupling for states of the configuration 5d6s6p in the lanthanum I-spectrum were received. For the interpretation of several new hfs data obtained by levelcrossing – technique a compact formula for the quadrupole interaction in jj – coupling has been derived. In addition the complete quadrupole interaction matrices in LS-coupling for spd configurations are given including relativistic corrections. As an application the hfs interaction in the configuration 5d6s6p of the lanthanum I-spectrum was discussed.     

电子与钠原子散射的S, T, U参数研究

电子原子散射中的S，T，U参数可用来描述散射前后自旋状态的变化，研究精细结构水平上的散射激发振幅之间的关系，进而揭示电子原子碰撞过程中电子自旋-轨道耦合以及电子-电子交换等自旋相关效应.采用扭曲波玻恩近似计算了钠原子受电子散射S→P跃迁中的S，T，U参数，分析了多种入射能(2.2—60 eV)的电子与钠原子激发S→P跃迁过程的S,T,U参数随散射角的分布，其中对10 eV入射能的S_p参数与已报道实验数据符合一致.结果表明，较低能电子入射下的S,T,U参数随散射角的分布幅度和起伏都比较明显，入射能大于40 eV的电子入射，S,T,U参数的散射角分布变化很小. 关键词： 散射激发 S')" href="#">S T')" href="#">T U参数')" href="#">U参数 散射振幅 自旋相关效应     

Investigation of inter-molecular hydrogen bonding in the binary mixture (acetone + water) by concentration dependent Raman study and ab initio calculations

This paper reports that vibrational spectroscopic analysis on hydrogen-bonding between acetone and water comprises both experimental Raman spectra and ab initio calculations on structures of various acetone/water complexes with changing water concentrations. The optimised geometries and wavenumbers of the neat acetone molecule and its complexes are calculated by using ab initio method at the MP2 level with 6-311+G(d,p) basis set. Changes in wavenumber position and linewidth (fullwidth at half maximum) have been explained for neat as well as binary mixtures with different mole fractions of the reference system, acetone, in terms of intermolecular hydrogen bonding. The combination of experimental Raman data with ab initio calculation leads to a better knowledge of the concentration dependent changes in the spectral features in terms of hydrogen bonding.     

Study on B → φK * and B d → φK S decays in a flavor changing Z′ model

We study the polarization anomaly of the B _d → φK ^*0 decay and the time-dependent CP asymmetry S _φKS of the B _d → φK _S decay in a Z′ model associated with flavor changing neutral currents at the tree level. We obtain the results of 0.0113 < ξ < 0.0127 and 0.0226 < ξ < 0.0255 for the two decay processes when setting ξ _LL = ξ _RL = ξ _LR = ξ _RR = ξ, ξ _LL = ξ _RL = ξ, and ξ _LR = ξ _RR = 0, respectively. These results are consistent with the constraints and assumptions on the model parameters in some references. Supported by the National Natural Science Foundation of China (Grant No. 10575029), the Natural Science Foundation of Henan Province of China (Grant No. 0611050300), the Natural Science Foundation of Henan Provincial Educational Committee (Grant No. 2007140013), and the High-qualified Talents Scientific Research Startup Foundation of Nanyang Normal University (Grant No. nytc2006k92)     

三角对称下3d3离子2E态g因子性质研究

采用完全对角化方法,以尖晶石结构的ZnAl₂Ｏ₄:Cr^3＋,ZnGa₂Ｏ₄:Cr^3＋和MgAl₂Ｏ₄:Cr^3＋系列晶体为例,联系晶格局域结构,对三角对称下3d³离子²E态g因子性质进行了研究.研究中考虑了包括自旋与自旋相互作用、自旋与另一轨 关键词： 2E态g因子')" href="#">²E态g因子 3离子')" href="#">3d³离子 尖晶石结构 磁相互作用     

Lower bounds for eigenvalues of the Dirac operator on n-spheres with SO(n)-symmetry

In this paper we derive estimates for the eigenvalues of the Dirac operator and their multiplicity on manifolds diffeomorphic to Sⁿ with an isometric SO(n)-action. Especially we prove a new lower bound for the first eigenvalue and show an example, where this new bound coincides in the limit with the known upper bounds.     

Ab initio investigation on mechanical properties of copper

Employing the ab initio total energy method based on the density functional theory with the generalized gradient approximation, we have investigated the theoretical mechanical properties of copper (Cu) systematically. The theoretical tensile strengths are calculated to be 25.3 GPa, 5.9 GPa, and 37.6 GPa for the fcc Cu single crystal in the [001], [110], and [111] directions, respectively. Among the three directions, the [110] direction is the weakest one due to the occurrence of structure transition at the lower strain and the weakest interaction of atoms between the (110) planes, while the [111] direction is the strongest direction because of the strongest interaction of atoms between the (111) planes. In terms of the elastic constants of Cu single crystal, we also estimate some mechanical quantities of polycrystalline Cu, including bulk modulus B, shear modulus G, Young's modulus E_p, and Poisson's ratio ν.     

M factor and kurtosis parameter of super-Gaussian beams passing through an axicon

The effects of axicons on the M² factor and kurtosis parameter of super Gaussian beams(SGBs) are studied in detail. The closed-form expression for the M² factor of SGBs after passing through an axicon is derived, and the reason why the convergent and divergent axicons give rise to the same increase of the M² factor is explained physically from the similarity of the resulting irradiance distributions. The analytical propagation equation of the K parameter of SGBs passing through an axicon followed by a paraxial optical ABCD system is given, some interesting special cases are discussed. In particular, it is found that even for the Gaussian special case theK parameter is no longer a constant due to the effect of the axicon. Numerical examples are also given to illustrate our analytical results.     

光子湮没算符高次幂本征态的完备性问题

本文对光子湮没算符高次幂本征态的完备性问题进行了详细研究,给出了a^k正交归一本征态的正确的完备性关系.同时,纠正了现有文献报道中所出现的一些错误.     

Ab initio and semiempirical estimates of PN valence state interactions

Hartree-Fock wavefunctions for the valence states of PN arising from the lowest energy open shell configurations, 2π⁴7σ3π and 2π³7σ²3π, are generated and used in ab initio calculations of diagonal spin-orbit, off-diagonal spin-orbit, and rotation-electronic matrix elements. These results are compared with those from two semiempirical methods, one based on atomic orbital populations and the other dependent solely on atomic spin-orbit splittings. The latter method is found to be surprisingly successful in predicting the ³Δ spin-orbit constant for a series of isovalent molecules. Semiempirical estimates of the ³Δ and ³Π spin-orbit constants of AsN are given. The Hartree-Fock values of the a and b perturbation parameters are found to be 50 cm⁻¹ and 0.60 (unitless), respectively. A previously reported perturbation in the A¹Π-X¹Σ⁺ band system is shown to arise from a ³Σ^{− 1}Π spin-orbit interaction.     

WnNim(n+m=8)团簇的极性和光谱性质的理论研究

采用密度泛函理论(DFT)中的B3LYP方法,在LANL2DZ基组水平上对WnNim(n+m=8)团簇的各种可能构型进行了几何参数全优化,得到了它们的基态构型;并对基态构型的偶极距、极化率、红外光谱和拉曼光谱性质进行了分析,结果表明:团簇WnNim(n+m=8)都具有极性,富W团簇非线性光学效应强,容易被外加场极化;振动频率主要分布在0-350 cm-1范围内,团簇W4Ni4因其振动方式的特殊性,红外光谱和拉曼光谱在频率421.971 cm-1处,都有明显强峰;团簇W5Ni3因其结构的高对称性在振动光谱中出现多处共振现象.     

A comparative study on geometries,stabilities, and electronic properties between bimetallic AgnX（X=Au,Cu;n=1-8）and pure silver clusters

Using the meta-generalized gradient approximation (meta-GGA) exchange correlation TPSS functional, the geo- metric structures, the relative stabilities, and the electronic properties of bimetallic Ag n X (X=Au, Cu; n=1–8) clusters are systematically investigated and compared with those of pure silver clusters. The optimized structures show that the transition point from preferentially planar to three-dimensional structure occurs at n = 6 for the Ag n Au clusters, and at n = 5 for Ag n Cu clusters. For different-sized Ag n X clusters, one X (X=Au or Cu) atom substituted Ag n+1 structure is a dominant growth pattern. The calculated fragmentation energies, second-order differences in energies, and the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) energy gaps show interesting odd–even oscillation behaviours, indicating that Ag 2,4,6,8 and Ag 1,3,5,7 X (X=Au, Cu) clusters keep high stabilities in comparison with their neighbouring clusters. The natural population analysis reveals that the charges transfer from the Ag n host to the impurity atom except for the Ag 2 Cu cluster. Moreover, vertical ionization potential (VIP), vertical electronic affinity (VEA), and chemical hardness (η) are discussed and compared in depth. The same odd–even oscillations are found for the VIP and η of the Ag n X (X=Au, Cu; n=1–8) clusters.     

Processes of multiple scattering in the formation of M EELFS spectra of 3d metals

The processes of multiple scattering of a secondary electron from a local atomic structure and their contributions to the EELFS spectra have been considered. For the M EELFS spectra of 3d metals (i.e., the EELFS spectra behind the M edges of energy loss), the contributions of the processes provided by multiple processes of electron-impact excitation of 3d valence electrons have been analyzed.     

Manipulating nonclassical quantum statistical properties of light field by an f-deformed Bose–Einstein condensate

We consider the interaction between an f-deformed Bose–Einstein condensate and a single-mode quantized light field. By using the Gardiner’s phonon operators, we find that there exists a natural deformation in the model which modifies the Bogoliubov approximation under the condition of large but finite number of particles in condensate. This approach introduces an intrinsically deformed Bose–Einstein condensate, where the deformation parameter, well-defined by the particle number N in condensate, controls the strength of the associated nonlinearity. By introducing the deformed Gardiner’s phonon operators we modify the very dilute-gas approximation through including atomic collisions in condensate. The rate of atomic collisions κ, as a new deformation parameter in the deformed Bose–Einstein condensate, controls the nonlinearity related to the atomic collisions. We show that by controlling the nonlinearities in the f-deformed atomic condensate through the two atomic parameters N and κ, it is possible to generate and manipulate the nonclassical quantum statistical properties of radiation field, such as, the sub-Poissonian photon statistics and quadrature squeezing. Also, it is possible to control the collapses and revivals phenomena in the average number of photons by atomic parameters N and κ.     

M factor invariance through the geometric etendue for Gaussian Schell model sources

Taking advantage of the relation of the M² factor for Gaussian Schell model sources in terms of the global coherence parameter, derived by Santarsiero et al., we have shown in this paper the invariance of the M² factor through its connection with geometrical Etendue of the pencil, along each independent coordinate.