特殊钻石型等级晶格上S4模型的临界性质

应用实空间重整化群和累积展开的方法,研究了外场中特殊钻石型等级晶格上S4模型的相变和临界性质,求出了系统的临界点和临界指数. 结果表明,此系统除了存在一个Gauss不动点外,还存在一个Wilson-Fisher不动点,与该等级晶格上的Gauss模型相比较,系统的临界指数发生了变化.     

Sierpinski 地毯上S4模型的临界特性

通过键移动重整化群的方法, 分析了Sierpinski 地毯上S⁴模型的临界行为, 得到了系统的临界点. 由得到的结果可知, 本系统不仅有一个高斯不动点, 而且还存在着一个Wilson Fisher不动点, 把它与Sierpinski 地毯上的高斯模型相互对比, 发现本系统的临界点变化很大. 这说明这两个系统隶属于两个不同的普适类.     

三维钻石型等级晶格上量子Heisenberg系统的临界性质

利用重整化群方法,研究了三维钻石型等级晶格上的各向异性量子Heisenberg模型,获得了系统的相图和临界性质. 结果表明:对于铁磁系统,在各向同性Heisenberg极限下,系统存在有限温度的相变,并计算了系统的序参量和临界指数; 对于反铁磁系统,在各向同性Heisenberg极限下,临界温度不等于零,在临界线上不存在重入行为.     

X分形晶格上Gauss模型的临界性质

采用实空间重整化群变换的方法,研究了2维和d(d>2)维X分形晶格上Gauss模型的临界性质.结果表明:这种晶格与其他分形晶格一样,在临界点处,其最近邻相互作用参量也可以表示为K=bqiqi(qi是格点i的配位数,bqi是格点i上自旋取值的Gauss分布常数)的形式;其关联长度临界指数v与空间维数d(或分形维数df)有关.这与Ising模型的结果存在很大的差异.关键词：X分形晶格重整化群Gauss模型临界性质     

一簇金刚石晶格上S~4模型的相变

采用重整化群和累积展开的方法,研究了一簇金刚石晶格上S~4模型的相变,求得了系统的临界点.结果表明:当分支数m=2和m 12时,该系统只存在一个Gauss不动点K~*=b_2/2, u_2~*=0;当分支数3≤m≤12时,该系统不仅有Gauss不动点,还存在一个Wilson-Fisher不动点,并且后一个不动点对系统的临界特性产生决定性的影响.     

钻石分形晶格上Ising模型的配分函数与关联函数

用参数变换方法,研究了钻石分形晶格上Ising自旋模型.精确求解了零场和非零场中系统的配分函数、自由能和关联函数,尤其推得了关联函数方程及其渐近行为的解析形式.结果表明,其关联行为与平移对称晶格上的Ising自旋系统类似.关键词：Ising模型外磁场钻石分形晶格关联函数     

Sierpinski镂垫上具有三体自旋作用的Gauss模型

应用实空间重整化群变换和累积展开相结合的方法,在Sierpinski镂垫上研究了二体自旋作用和三体自旋作用都存在时Gauss模型的相变和临界性质,求出了临界点和临界指数.与只有二体自旋作用的情况相比较,在无外场和有外场的情况下,临界点和临界指数都发生了变化,这表明三体自旋作用对其临界点和临界性质都有一定的影响.关键词：Sierpinski镂垫Gauss模型重整化群临界性质     

LiFePO4 晶格动力学性质的第一性原理研究

基于考虑了Fe-3d电子间的库仑作用U和交换作用J的GGA+U方案,应用第一性原理计算系统研究了LiFePO₄的晶格动力学性质.我们计算并分析了玻恩有效电荷张量、布里渊区中心的声子频率和声子色散曲线.玻恩有效电荷张量显示各向异性,佐证了LiFePO₄中锂离子沿一维通道[010]方向迁移的机理.布里渊区中心点声子频率的计算值和相应的实验结果符合得比较好.关键词：4')\" href=\"#\">LiFePO₄晶格动力学第一性原理计算     

镶嵌正方晶格上具有次近邻耦合作用Ising模型的临界性质

采用部分格点自旋消约变换,将镶嵌正方晶格上具有最近邻耦合作用K1和次近邻耦合作用K2的Ising模型变换成等效的具有最近邻、次近邻和四体耦合作用的正方Ising晶格.发现系统的临界点在(K1C,K2C)=(0.5125,0.2134),由此决定系统的临界温度,幷讨论了系统的普适性.     

应变超晶格(ZnS)1/(ZnSe)1的光学性质

用linear mufin tin orbital能带方法,计算Si衬底上（ZnS）_n/（ZnSe）_n（001）超晶格的能带结构,计算中采用外加调整势进行带隙修正．在得到较准确的能带结构和波函数的基础上,计算该超晶格系统的光学介电函数虚部ε₂（ω）．结果表明,该超晶格系统的光学性质结合了ZnS和ZnSe体材料光学性质的特点,在相当宽的能量范围内有较好的光谱响应．并且该超晶格系统是直接带隙材料,在光电器件应用中有很大潜力．关键词：     

Computation of hierarchical renormalization-group fixed points and their ε-expansions

We compute hierarchical renormalization-group fixed points as solutions to an algebraic equation for the coupling constants. This method does not rely on an iteration of renormalization-group transformations and therefore avoids the problem of fine tuning. We solve truncated versions of the fixed-point equation numerically for different values of the dimension parameter in the range 2<d<4 and different orders of truncations. The method is well suited even for multicritical fixed points with any number of unstable directions. Precise numerical data are presented for the first three nontrivial fixed points and their critical indices. We also develop an -expansion for the hierarchical models using computer algebra. The numerical results are compared with the -expansion.     

The molecular structure and the analytical potential energy function of S2^- and S3^-

In this paper, the equilibrium geometry, harmonic frequency and dissociation energy of S2^- and S3^- have been calculated at QCISD/6-311＋＋G（3d2f） and B3P86/6-311＋＋G（3d2f） level. The S2^- ground state is of 2IIg, the S3^- ground state is of 2B1 and S3^- has a bent （C2v） structure with an angle of 115.65° The results are in good agreement with these reported in other literature. For S3^- ion, the vibration frequencies and the force constants have also been calculated. Base on the general principles of microscopic reversibility, the dissociation limits has been deduced. The Murrell-Sorbie potential energy function for S2^- has been derived according to the ab initio data through the least- squares fitting. The force constants and spectroscopic data for S2^- have been calculated, then compared with other theoretical data. The analytical potential energy function of S3^- have been obtained based on the many-body expansion theory. The structure and energy can correctly reappear on the potential surface.     

Critical Behavior of the Gaussian Model with Periodic Interactions on Diamond—Type Hierarchical Lattices in External Magnetic Fields

The Gaussian spin model with periodic interactions on the diamond-type hierarchical lattices is constructed by generalizing that with uniform interactions on translationally invariant lattices according to a class of substitution sequences.The Gaussian distribution constants and imposed external magnetic fields are also periodic depending on the periodic characteristic of the interaction onds.The critical behaviors of this generalized Gaussian model in external magnetic fields are studied by the exact renormalization-group approach and spin rescaling method.The critical points and all the critical exponents are obtained.The critical behaviors are found to be determined by the Gaussian distribution constants and the fractal dimensions of the lattices.When all the Gaussian distribution constants are the same,the dependence of the critical exponents on the dimensions of the lattices is the same as that of the Gaussian model with uniform interactions on translationally invariant lattices.     

Suppression of Diagonal Peaks in TROSY-Type H NMR NOESY Spectra of N-Labeled Proteins

A novel method for suppression of diagonal peaks in the amide region of NOESY NMR spectra of ¹⁵N-labeled proteins is presented. The method is particularly useful for larger proteins at high magnetic fields where interference between dipolar and chemical shift anisotropy relaxation mechanisms results in large TROSY effects, i.e., large differences in ¹H^N linewidths depending on the spin state of attached ¹⁵N nuclei. In this limit the new TROSY NOESY method does not compromise sensitivity. It is demonstrated using a perdeuterated ¹⁵N-labeled protein sample, Neural Cell Adhesion Molecule 213–308 (NCAM) from rat, in H₂O at 800 MHz.     

Theoretical calculation of of B-like ions： photoionization cross sections N^2＋, O^3＋ and F^4＋

There can be found some notable discrepancies with regard to the resonance structures when R-matrix calculations from the Opacity Project and other sources are compared with recent absolute experimental measurements of Bizau et al [Astron.Astrophts.439 387(2005)] for B-like ions N2+,O3+ and F4+.We performed close-coupling calculations based on the R-matrix formalism for the photoionizations of ions mentioned above both for the ground states and first excited states in the near threshold regions.The present results are compared with experimental ones given by Bizau et al and earlier theoretical ones.Excellent agreement is obtained between our theoretical results and the experimental photoionization cross sections.The present calculations show a significant improvement over the previous theoretical results.     

Electron impact excitation of tetrasulfur S4 molecule

Electron impact excitation of tetrasulfur S₄ molecule isinvestigated in this work using R-matrix method. The twelvelow-lying electronic states are used in close-coupling expansion torepresent the target states, and the integral cross sections forelastic scattering and excitation into the six lowest electronicstates are calculated.     

Electron paramagnetic resonance study of S− and S− 3

Abstract

Two new sulphur are reported in monocristalline rubidiumchloride doped with rubidium and sulphur, and irradiated with X-rays at room temperature. By an extensive comparison with other experimental data on chalcogen centres in alkali halides an interstitial RbCl:S^? and a substitutional RbCl:S^? ₃ model is proposed for these paramagnetic defects. Theoretical calculations confirm the S^? ion model for the former.     

Tm3+/Yb3 :LiYF4单晶的高效近红外量子剪裁及其在光伏电池中的应用

采用改进的坩埚下降法成功地生长了Tm/Yb共掺氟化钇锂单晶. 该单晶体具有每吸收一个蓝色光子并能发射出2个1000 nm近红外光子的下转换发光效应. 测定了样品的激发光谱、发射光谱和荧光衰减曲线. 在465 nm蓝光激发下观察到由Yb³⁺：²F_5/2→²F_7/2能级跃迁所致的960～1050 nm 波段的发射带,此发光带源于Tm³ 对Yb³ 离子的能量下转换过程. 应用Inokuti-Hirayama模型,研究了晶体的能量转换过程,结果表明Tm³ 向Yb³ 的能量传递是一个电偶极子相互作用机制过程. 当Tm³ 与Yb³ 离子的掺杂浓度为0.49mol%与5.99mol%时,单晶的量子剪裁效率达到最大值167.5%.