表面修饰对硅锗合金纳米线的内部键长分布及能带影响的机理研究

采用密度泛函第一性原理方法,研究了三种不同官能团修饰对硅锗111方向纳米线内部键长分布的不均匀性及能带影响,计算结果表明CH_3修饰加剧了键长分布不均性,与其它两个官能团相比,键长峰值弱化,键长范围扩大,也就是键长发生了再分布,F修饰对键长表现出了拉力效应,但并没有引起键长的再分布.同时,通过计算电子性质,以H修饰纳米线为参考,因不同官能团修饰对键长不均匀性的影响不同,使能带Z点位置下移幅度不同,CH_3修饰纳米线下移幅度最大,F次之,H修饰的下移幅度最小,这为利用不均匀性调控电子结构提供了理论依据.     

La掺杂3C-SiC电子结构和光学性质的第一性原理研究

采用基于密度泛函理论的第一性原理计算方法,对未掺杂及稀土材料La掺杂3C-SiC的电子结构和光学性质进行理论计算.计算结果表明,La掺杂引起3C-SiC晶格体积增大,掺杂体系能量更小,掺杂体系的结构更稳定;未掺杂3C-SiC是直接带隙半导体,其禁带宽度为1.406 eV,La掺杂后带隙宽度下降为1.161 eV,La掺杂3C-SiC引入了3条杂质能级,能量较高的1条杂质能级与费米能级发生交叠,另外2条杂质能级都在费米能级以下价带顶之上,La掺杂引起3C-SiC吸收谱往低能区移动,未掺杂3C-SiC的静态介电常数为2.66,La掺杂引起静态介电常数增加为406.01,La掺杂3C-SiC是负介电半导体材料.     

Insights into interfacial stability of Li6PS5Cl solid electrolytes with buffer layers

The large interfacial resistance seriously restricts the development of all-solid-state lithium batteries (ASSLBs). In our work, first-principles calculations are employed to investigate the interfacial properties on lithium (Li) metal anode/Li₆PS₅Cl solid electrolyte (LPSCl) interface system as well as buffer layers (Li₂S) effects. The stable interface structures, Li/LPSCl, L₂S/LPSCl and Li/L₂S, are established at atomic level. We find that PS₄ tetrahedral structure has been seriously destroyed in Li/LPSCl interface, whereas the presence of Li₂S buffer layers may smooth the interface without PS₄ tetrahedral damage occurred. In addition, the electronic structure of interface indicates that solid electrolyte interphases are not easy to form on LPSCl surfaces considering buffer layers effects, which may improve the stability of anode/solid electrode interface. Moreover, the calculated energies of exchange ions between Li metal and solid electrolyte with buffer layers suggest that the Li₂S interposition can suppress the atoms diffusion in LPSCl layers, and provide a smooth interface structure, which may promote the stability of Li/LPSCl interface. This work on the atomic scale will offer a useful perspective for designing high performance of solid electrolytes to enhance good cyclability in ASSLBs.     

Hole doped α-MgAgSb as potential low temperature thermoelectric materials

The electronic structures and thermoelectric transport properties of α-MgAgSb were systematically investigated by using the first principles calculations combined with the Boltzmann transport equations. It is found that the thermoelectric properties of p-type α-MgAgSb are much better than those of n-type one, which originates from the steeper slope of the density of states at the edge of the valence band. By analyzing the density of states and partial charge density, we conclude that p-doping at the Mg-site does not modify the electronic states, but can optimize the carrier concentration. The effects of the carrier concentration and temperature on the thermoelectric transport properties of p-type α-MgAgSb are discussed in detail and the calculated results show good agreement with the experimental values. The p-type α-MgAgSb exhibit high thermoelectric performance and is a promising candidate for the low-temperature thermoelectric applications     

M- (Sm, Pr, Ga) 掺杂TiO2带隙及电子结构的第一原理研究

采用密度泛函理论对M-（Sm、Pr、Ga）掺杂锐钛矿型TiO2能带和电子性质进行了系统的理论研究. 计算结果表明,通过Sm和Pr的掺杂可以降低TiO2的带隙进而使其产生吸收边红移,通过Ga的掺杂能使带隙稍增加. 这主要是由于Sm和Pr的掺杂使Sm和Pr上的4f层电子与原子相邻O原子上的2p层电子相互作用,形成的杂质能级影响了Ti-O的能带结构,从而降低带隙,提高TiO2的可见光吸收性能.     

CH_4、H_2O在CaCO_3(010)表面吸附的第一性原理研究

基于密度泛函理论第一性原理方法,研究了CH_4和H_2O在CaCO_3(010)面上各高对称位的吸附情况,优化了CH_4与H_2O在T位、 B位和H位的吸附模型结构,计算了其在各高对称位的吸附能,并对其各自最稳定的吸附位吸附前后的物理结构和电子态密度进行了对比分析.结果表明:CH_4、 H_2O分子分别在LBⅢ位、 SBⅢ位最稳定,吸附能分别为-0.405 eV、-0.138 eV,是一种物理吸附,吸附前后键长键角的变化较小,表现为亲气;吸附后CH_4和H_2O的态密度曲线整体向低能量区偏移约7.5 eV、 5eV,吸附后CH_4和H_2O结构都更加稳定,吸附作用对CH_4和H_2O分子的电子结构影响显著.     

与两种破产类型相关的余额极值联合分布

带干扰古典风险模型具有由索赔和小余额快速变化分别引起的两种破产和相应的破产时间．该文在两种类型破产各自发生的条件下,使用破产概率函数分别就余额过程首次返回零点以及最后一次返回零点所经历的时间间隔,给出了各自的余额最大值和最小值的联合分布．文章还给出了与该风险模型关联密切的若干鞅的表达式．     

Branching-coalescing particle systems

We study the ergodic behavior of systems of particles performing independent random walks, binary splitting, coalescence and deaths. Such particle systems are dual to systems of linearly interacting Wright-Fisher diffusions, used to model a population with resampling, selection and mutations. We use this duality to prove that the upper invariant measure of the particle system is the only homogeneous nontrivial invariant law and the limit started from any homogeneous nontrivial initial law.Mathematics Subject Classification (2000):Primary: 60K35, 92D25; Secondary: 60J80, 60J60Research supported in part by the German Science Foundation.AcknowledgementWe thank Klaus Fleischmann who played a stimulating role during the early stages of this project and answered a question about Laplace functionals, Claudia Neuhauser for answering questions about branching-coalescing processes, Olle Häggström for answering questions on nonamenable groups, and Tokuzo Shiga for answering our questions about his work. We thank the referee for drawing our attention to the reference [SU86]. Part of this work was carried out during the visits of Siva Athreya to the Weierstrass Institute for Applied Analysis and Stochastics, Berlin and to the Friedrich-Alexander University Erlangen-Nuremberg, and of Jan Swart to the Indian Statistical Institute, Delhi. We thank all these places for their kind hospitality.     

Stability-indicating methods for the determination of linezolid in the presence of its alkaline-induced degradation products

Three methods are presented for the determination of linezolid in the presence of its alkaline-induced degradation products. The first method was based on separation of linezolid from its alkaline degradation product by TLC followed by densitometric measurement of the spots of intact drug at 244 nm. The separation was carried out on silica gel 60 F₂₅₄ using isobutanol:ammonia (9:1 v/v) as a mobile phase. The second method was based on first derivative ¹D ultraviolet spectrophotometry with zero crossing point and peak to base measurement. The ¹D value at 251.4 nm was selected for the assay of linezolid in the presence of degradation product. The third method was depended on the first derivative of the ratio spectra ¹DD by measurement of the value at 263.6 nm. The proposed methods were successfully applied to the determination of the drug in bulk powder, in laboratory prepared mixtures with its degradation product and in commercial tablets.     

Stiefel-Whitney surfaces and decompositions of 3-manifolds into handlebodies

Every closed nanorientable 3-manifold M can be obtained as the union of three orientable handlebodies V₁, V₂, V₃ whose interiors are pairwise disjoint. If g_i denotes the genus of V_i, g₁g₂g₃, we say that M has tri-genus (g₁, g₂, g₃), if in terms of lexicographical ordering, the triple (g₁, g₂, g₃) is minimal among all such decompositions of M into orientable handlebodies. We relate the tri-genus of M to the genus of a surface that represents the dual of the first Stiefel-Whitney class of M. This is used to determine g₁ and g₂.