Valence band offsets of the strained and longitudinally relaxed diamond/c-BN superlattices

The valence band offsets of the strained and longitudinally relaxed diamond/cubic boron-nitride (c-BN) (110) superlattice are investigated by the plane wave density functional theory approach and using the on-site core electron as a reference energy level. For the strained diamond/c-BN superlattice, the valence band offset of around 1.50 eV is in good agreement with those using all the electrons methods. As for the longitudinally relaxed superlattice, the valence band offset of around 1.28 eV is smaller tha...     

磁场作用下超晶格单量子阱中束缚态的能级

超晶格由两种不同晶体材料交替生长的具有周期性结构的多层薄膜构成,两种材料的"势垒—势阱"结构就是量子阱.通过理想的无限深势阱模型,讨论了施加磁场作用的超晶格中单量子阱束缚态的能级结构和态密度,得到了体系的本征能量与本征函数.分析表明,沿超晶格生长方向能级不受外加磁场影响,垂直于超晶格生长方向以ωc为回旋频率的谐振运动,超晶格量子阱量子化能级高度简并,简并度和外加磁场成正比.     

超晶格微制冷器物理模型分析

对InGaAsP/InGaAs组成的超晶格,基底为InP的固体微制冷器进行了初步研究,发现热电和热电子转换同时存在于超晶格微制冷器中。提出了简化后的物理模型,具体分析了影响热电转换效率的热阻和电阻、制冷影响因素和误差等因素,计算结果与实际器件接近。     

非线性超晶格的能带结构和多稳态现象

研究非线性超晶格的能带结构随非线性系数的变化和多稳态现象。将非线性Kronig—Penney超晶格的定态非线性薛定额方程,化为一个二维实映射,进行数值分析得到非线性超晶格的能带结构与非线性系数及波强度有关,给出了不同非线性系数情况下的能带结构以及透射波强度对于入射波强度呈现的多稳态结构。     

掺铒光纤放大器(EDFA)温度特性的实验研究

从理论上分析了掺铒光纤放大器(EDFA)增益的温度特性与铒光纤发射截面和吸收截面的关系,并通过实验研究了其增益随温度的变化关系.从理论和实验两方面证实了EDFA的增益随温度的升高而降低.     

两中心模型中光折变晶体吸收系数强度和温度特性理论研究

在光学研究中对两中心模型中光折变晶体吸收系数的强度和温度特性进行了参数的理论分析，结果显示，在两中心模型中，吸收系数有着复杂的强度和温度特性，浅能级和深能级的参数决定着它们对吸收系数特性的贡献。     

Bi2212单晶中Pb和Y的掺杂效应

采用自助溶剂固态反应法制备出Bi2212及其Ijb和Y掺杂单晶。X射线衍射图表明,除001峰外,没有杂相峰;其晶体结构参数计算表明,随着Pb和Y掺杂量的增加,晶体c-轴常数减小。c-轴方向的电阻-温度曲线则显示其超导转变温度为90K左右。     

Polycrystalline ZnSxSe1-x thin films deposited on ITO glass by MBE

MBE growth of ZnSxSe1-x thin films on ITO coated glass substrates were carried out using ZnS and Se sources with the substrate temperature ranging from 270℃ to 330℃. The XRD θ/2θ spectra resulted from these films indicated that the as-grown polycrystalline ZnSxSe1-x thin films had a preferred orientation along the (111) planes. The evaluated crystal sizes as deduced from the FWHM of the XRD layer peaks showed strong growth temperature dependence, with the optimized temperature being about 290℃. Both AFM and TEM measurements of these thin films also indicated a similar growth temperature dependence. High quality ZnSxSe1-x thin film grown at the optimized temperature had the smoothest surface with lowest RMS value of 1.2 nm and TEM cross-sectional micrograph showing a well defined columnar structure.     

PS与PMA链构象能对无扰尺寸的影响

利用构象．构型统计方法，推导了均方回转半径和温度系数公式，并对同为单侧基二态模型的聚苯乙烯和聚丙烯酸甲酯链均方回转半径特征比作了计算比较，发现构象能对链无扰尺寸和温度系数的依赖关系是不同的，说明侧基对聚合物性质有重要影响．     

Temperature dependence of microscopic properties in diblock copolymer films： A dissipative particle dynamics simulation

Temperature dependence of microscopic properties in diblock copolymer films has been investigated by dissipative particle dynamics simulations. Results show the relation between mean-square bond length （MSBL） and system temperature can be described as a quadratic curve. The root-mean-square radius of gyration （RMSGR） and end-end distance （RMSED） increase gradually as the temperature rises and composition fraction changes from 0.1 to 0.5, in which the effect of the former is primary. Especially, the relation between RMSGR and temperature is nearly linear in the confinement-introduced direction. Density distribution of each component in the films can be controlled and adjusted effectively by its interaction with other components and boundaries. Moreover, the changes of system temperature and composition fraction can both affect the density distributions to a certain extent.     

半导体超晶格量子阱中声子运动对电子运动的影响

本文利用寝渐键荷（AdiabaticBOnd－Charge）模型研究了AlAs／GaAs（001）中声子运动对电子运动的影响，导出了量子阱中计入声子影响后电子的波函数．本文的计算结果及理论对于研究超晶格半导体中的声子模及极化子的运动具有重要价值．     

退火温度对NZFO铁氧体薄膜磁性能的影响(英文)

采用化学溶液沉积法在Si(001)衬底上制备Ni0.7Zn0.3Fe2O4铁氧体薄膜,XRD谱表明样品具有单相的尖晶石结构;扫描电子显微镜结果表明样品平均颗粒尺寸随着退火温度的上升从10 nm增加到32 nm。NZFO铁氧体薄膜磁性能与退火温度有强烈的依赖关系,薄膜的矫顽力从退火温度为500℃时的25 Oe增加到900℃时的80 Oe,饱和磁化强度也由146emu/cm3增加到283 emu/cm3,这对于现代电子器件微型化有着非常重要的意义。     

内应力对钛酸钡钛酸锶超晶格的热力学性质的影响

用横场伊辛模型研究了钛酸钡钛酸锶(BaTiO3/SrTiO3)超晶格的热力学性质,并考虑了界面效应.计算结果表明:内应力对BT/ST双层超晶格的热电响应和电滞回线影响很大.     

Polycrystalline ZnS<Subscript>x</Subscript>Se<Subscript>1−x</Subscript> thin films deposited on ITO glass by MBE

MBE growth of ZnS_xSe_1−x thin films on ITO coated glass substrates were carried out using ZnS and Se sources with the substrate temperature ranging from 270°C to 330°C. The XRD σ/2σ spectra resulted from these films indicated that the as-grown polycrystalline ZnS_xSe_1−x thin films had a preferred orientation along the (111) planes. The evaluated crystal sizes as deduced from the FWHM of the XRD layer peaks showed strong growth temperature dependence, with the optimized temperature being about 290 °C. Both AFM and TEM measurements of these thin films also indicated a similar growth temperature dependence. High quality ZnS_xSe_1−x thin film grown at the optimized temperature had the smoothest surface with lowest RMS value of 1.2 nm and TEM cross-sectional micrograph showing a well defined columnar structure. Project supported by the National Science Council of PRC (No. 59910161981) and RGC grant from the Hong Kong Government under Grant (No. NS-FC/HKUST 35)     

Unperturbed dimensions of atactic poly（dibenzyl itaconate）s

The unperturbed dimension and temperature character of poly(dibenzyl itaconate)s (PDBzI) are studied by a revised rotational isomeric state (RIS) method. The improved formulas of the mean-square radius of gyration, deduced by the pseudo-stereochemical equilibrium approach, may be used to investigate the configurational-conformational properties of atactic polymers with large side groups [poly(itaconates) for instance]. The calculated results showed that poly(itaconates) have larger dimension of the molecule than other vinyl polymers. Comparison of the dimension between considering and without considering side groups showed that the effect of large side groups on the unperturbed dimension for short-chain polymers is more obvious than that of long-chain polymers and, if the dimension of side groups increases, the effect also increases. The dimension differences of PDBzI between short-chain and long-chain polymers are investigated by the relation of characteristic ratios and temperature coefficients with temperature. Moreover, the dependence between the temperature coefficients and the tacticity of chains shows that the temperature characters of the isotactic, syndiotactic and atactic PDBzI chains have remarkable difference.     

共聚物玻璃化转变温度与组成关系的理论研究进展

共聚物玻璃化转变温度 (Tg)与组成 (X)关系的研究是高分子科学领域最重要的研究项目之一。从有关的大量文献中 ,作者分析并总结了从各种理论推导的现存方程的适用性     

Rietveld方法研究Cu掺杂的La0.67Ca0.33MnO3的晶体结构

用标准的固态反应方法制备了Cu掺杂的La0.67Ca0.33Mn1-xCuxO3样品。所有样品的X射线衍射结果用Rietveld全谱拟合的方法来分析。结果表明所有Cu掺杂的样品均表现为单相,空间群为Pnma。当x 0.25时,晶格对称性由正交对称性变为四方对称性。所有样品的电输运性质用小极化子模型和渗流模型来分析。     

CH2N+HONO反应的动力学研究

用直接从头算动态学方法对CH2N＋HONO→CH2NH＋NO2反应进行了研究.用BH＆HLYP/6-31＋G（d,p）方法对所有稳定结构和过渡态的几何结构进行了优化,并用内禀反应坐标方法计算了最小能量路径（MEP）.在QCISD（T）/6-311＋G（2df,2pd）理论水平上对所有结构的能量进行了进一步校正.用变分过渡态理论（CVT）在考虑小曲率隧道（SCT）校正的水平上计算了200～2500K温度范围内标题反应的热速率常数,计算结果表明,上述温度范围内热速率常数有正的温度效应,计算结果与文献数据能够很好地吻合.     

烧结温度对BaCu_3Ti_4O_(12)介电性能的影响

利用固相反应法在950℃预烧结、不同烧结温度条件下制备了BaCu_3Ti_4O_(12)(BCTO)陶瓷样品,测量了各样品在不同频率下的介电常数和介电损耗随温度的变化关系,发现BCTO的介电常数比CaCu_3Ti_4O_(12)的介电常数小。容差因子计算发现BCTO的晶体结构容易畸变,XRD图分析表明样品中除了含有BCTO晶相外,还含有Cu_3TiO_5和Cu_3TiO_4等杂质,从而大大降低了BCTO的介电常数。     

Water-soluble UV curable urethane methyl acrylate coating: preparation and properties

Two kinds of water-soluble and ultraviolet (UV) curable oligomers were synthesized and characterized. The oligomers were evaluated as resins for water-based UV curable coating. The rheology of the two oligomers' aqueous solutions was investigated in terms of solid fraction, pH dependence, and temperature dependence. The solutions were found to be Newtonian fluid showing rather low viscosity even at high solid fraction of 0.55. The drying process of the coatings and the properties of the cured coatings were studied by comparing them with water-dispersed UV-curable polyurethane methyl acrylate. It was evident that the water-soluble coating dried more slowly; and that the overall properties were inferior to those of the water-dispersed coating.