Electronic properties of model quantum-dot structures in zero and finite magnetic fields

We have computed electronic structures and total energies of circularly confined two-dimensional quantum dots and their lateral dimers in zero and finite uniform external magnetic fields using different theoretical schemes: the spin-density-functional theory (SDFT), the current-and-spin-density-functional theory (CSDFT), and the variational quantum Monte Carlo (VMC) method. The SDFT and CSDFT calculations employ a recently-developed, symmetry-unrestricted real-space algorithm allowing solutions which break the spin symmetry. Results obtained for a six-electron dot in the weak confinement limit and in zero magnetic field as well as in a moderate confinement and in finite magnetic fields enable us to draw conclusions about the reliability of the more approximative SDFT and CSDFT schemes in comparison with the VMC method. The same is true for results obtained for the two-electron quantum dot dimer as a function of inter-dot distance. The structure and role of the symmetry-breaking solutions appearing in the SDFT and CSDFT calculations for the above systems are discussed. Received 16 October 2001 and Received in final form 17 January 2002     

Potassium Sensing by Using a Newly Synthesized Squaraine Dye in Sol-Gel Matrix

Squaraines are a group of fluorescent dyes and pigments derived from squaric acid and dialkylanilines well known in applications such as photoreceptors, organic solar cells, optical recording media, and non-linear optics. Their very promising spectral properties, long wavelength absorption and emission, and high absorptivity and quantum yields have not been exploited so far in relation to optical sensor design. They exhibit excellent solubility in sol-gel matrices, and the ligand is an integral part of the fluorophore system, which makes the molecule a fluoroionophore. In this work, potassium-sensing agent, bis[4-N-(1-aza-4,7,10,13,16-pentaox acyclooctadecyl)-3,5-dihydroxyphenyl] squaraine has been used for potassium sensing in a sol-gel matrix. The spectrofluorimetric response of dye-doped tetraethyl ortosilicate (TEOS) film after exposure to certain concentrations of K⁺ has been investigated, and 62% of relative signal change was achieved. The dynamic working range of the sensor membrane has been found between 10^–9 and 10^–6 M K⁺, in other terms from nanomolar to micromolar levels, which is an advantage over flame emission spectroscopy, in view of detection limit. The sensor is fully reversible within the dynamic range and the response time (₉₀) is found to be 2 min under batch conditions. The cross-sensitivity of the molecule to Na⁺, Ba²⁺, Ca²⁺, and NH⁺ ₄ was also tested in separate solutions.     

Domain Investigation by the Conventional Bitter Pattern Technique with Digital Image Processing

In the cases of soft magnetic materials or complex domain configurations, investigations of the domain structure by the conventional Bitter pattern technique are generally difficult. It is demonstrated in this paper, referring to the examples of domain images of thin permalloy films and the basal surface of bulk cobalt single crystals, that this problem can be overcome by the application of digital image processing (DIP) system. In particular, the visibility limit in domain observation was expanded by an order of magnitude and high quality domain images could be obtained. Improvements over earlier results were achieved.     

Barrier-free intermolecular proton transfer in the uracil-glycine complex induced by excess electron attachment

The photoelectron spectra (PES) of anions of uracil-glycine and uracil-phenylalanine complexes reveal broad features with maxima at 1.8 and 2.0 eV. The results of ab initio density functional B3LYP and second order M?ller-Plesset theory calculations indicate that the excess electron occupies a π^* orbital localized on uracil. The excess electron attachment to the complex can induce a barrier-free proton transfer (BFPT) from the carboxylic group of glycine to the O8 atom of uracil. As a result, the four most stable structures of the anion of uracil-glycine complex can be characterized as the neutral radical of hydrogenated uracil solvated by the anion of deprotonated glycine. The similarity between the PES spectra for the uracil complexes with glycine and phenylalanine suggests that the BFPT is also operative in the case of the latter anionic species. The BFPT to the O8 atom of uracil may be related to the damage of nucleic acid bases by low energy electrons because the O8 atom is involved in a hydrogen bond with adenine in the standard Watson-Crick pairing scheme. Received 6 April 2002 Published online 13 September 2002     

三氧化钨电致变色薄膜最佳掺杂含量的理论计算

介绍电致变色薄材料最佳掺杂含量的定量理论。该理论建立了电子薄膜材料的某一物理性能与晶体结构、制备方法和掺杂剂含量之间的联系，给出了一个能够拟合实验曲线的具有确定物理意义的抛物线方程。该方程的极值点确定了最佳掺杂含量与晶体结构和制备方法之间的定量关系，进而得到了一个最佳掺杂含量的表达式。分析三氧化钨电致变色薄膜材料的掺杂改性的实验结果，应用最佳掺杂含量表达式定量计算了三氧化钨以及三氧化钼电致变色薄膜材料的最佳掺杂含量，定量计算的结果与实验数据相符合。该理论方法也适用于其他材料最佳掺杂粒子数分数的理论计算。     

平面旋转场诱导下磁流变液的结构模型

针对平面旋转场下磁流变液中诱导产生的层状结构 ,提出了恰当的理论模型 ,该模型成功的解释了层状结构在同步旋转状态下 :层间距随磁场的变化关系 ;旋转层的滞后角随旋转角频率以及其他物理量之间的关系 ;层半径与旋转角频率之间的关系 .理论结果与文献中发表的实验结果相吻合     

SOI新结构——SOI研究的新方向

SOI（silicon-on-insulator：绝缘体上单晶硅薄膜）技术已取得了突破性的进展，但一般SOI结构是以SiO2作为绝缘埋层，以硅作为顶层的半导体材料，这样导致了一些不利的影响，限制了其应用范围。为解决这些问题和满足一些特殊器件／电路的要求，探索研究新的SOI结构成为SOI研究领域新的热点。如SOIM，GPSOI，GeSiOI，SionAlN，SiCOI，GeSiOI，SSOI等。文章将结合作者的部分工作，报道SOI新结构研究的新动向及其应用。     

Laser-phase determination methods and transfer equations for direct temporal structure measure- ments of atto- and femtosecond XUV pulses

In this paper the laser-phase determination methods and transfer equations are presented to directly reconstruct the detailed temporal structures of ultra-short extreme ultraviolet (xuv) pulses from the measured photoelectron energy spectra (PES). Each transfer equation includes one of PID (proportional-integral-differential) terms of PES. The intensity and instantaneous frequency of attosecond xuv can be retrieved from the integral term of PES. The intensity profiles of narrow bandwidth atto- and femtosecond xuvs can be rebuilt from the proportional and differential terms of PES respectively. The methods and equations may be used to improve time resolutions in measuring ultrashort pulses.     

热处理对钙钛矿锰氧化物La_(0.95)Sr_(0.05)MnO_3离子价态和磁结构的影响

对于磁性氧化物的磁有序,传统的观点用超交换相互作用(SE)和双交换相互作用(DE)模型进行解释,其出发点都建立在全部氧离子是-2价的基础上.例如,对于LaMnO_3,认为其中的La和Mn都处于+3价,用SE模型解释相邻Mn~(3+)离子间的反铁磁序;当以二价的Sr离子替代一部分La离子后,认为等量的Mn~(3+)离子变为Mn~(4+)离子,用DE模型解释相邻Mn~(3+)和Mn~(4+)离子间的铁磁序.然而,事实上在氧化物中存在一部分负一价氧离子.Cohen[Nature 358 136]利用密度泛函理论计算了BaTiO_3的价电子态密度,结果得到只有Ba离子的化合价与传统观点相同,为+2价;而Ti和0分别为+2.89价和-1.63价,不是传统观点的+4价和-2价,但是与多年来关于氧化物电离度的研究[Rev.Mod.Phys.42 317]和X射线光电子谱(XPS)的研究结果相符合.本文经过不同热处理条件制备了名义成分为La_(0.95)Sr_(0.05)MnO_3的三个样品,通过对样品的XPS分析,发现样品中不存在Mn~(4+)离子,只存在Mn2+和Mn~(3+)离子,平均价态随热处理程序的增加而升高.尽管三个样品有相同的晶体结构,但磁矩明显不同.对于这样的性能,不能用SE和DE模型解释其磁结构.利用本课题组最近在研究尖晶石结构铁氧体磁有序过程中提出的O 2p巡游电子模型解释了这种现象,利用样品在10 K的磁矩估算出的Mn离子平均价态变化趋势与XPS分析结果一致.O 2p巡游电子模型的出发点建立在氧化物中存在一部分负一价氧离子的基础上,这是其与SE和DE模型的根本区别.     

熔融织构YBa2Cu3O7-δ晶体中磁通涡旋锁定转变反常行为研究

通过改变磁场与c轴方向夹角测量了熔融织构YBa₂Cu₃O_7-δ (YBCO)晶体的磁力矩信号响应, 观察到了磁通涡旋系统的锁定(lock-in)转变行为以及锁定转变角正比于外磁场强度的反常现象. 基于Ginzburg-Landau理论和磁通涡旋线Kink结构模型, 对上述锁定转变反常现象进行了分析讨论, 提出了熔融织构YBCO晶体中存在平行于a-b面的延展性关联缺陷结构假设, 导出了锁定转变临界角与温度和磁场之间的关系, 理论分析模型结果与实验测量结果基本符合.