Current–voltage characteristic of BaTiO3−δ in its mixed n/p regime under oxygen potential gradients

Current (I)–voltage (V) characteristic under oxygen potential gradients was experimentally examined on single crystal BaTiO_3−δ in its mixed ion/electron/hole regime at 1000 °C. The variation of I vs. V appears similar to that of an n/p junction, but with the limiting slope (dI/dV) approaching the maximum and minimum possible equilibrium conductances in the given oxygen potential gradient as increasing forward and reverse bias, respectively. This characteristic has been precisely traced theoretically by using the partial ionic and electronic conductivities of BaTiO_3−δ as measured against uniform oxygen chemical potential in equilibrium state. The nonlinear characteristic is attributed to the redistribution of oxygen chemical potential that is caused by a non-vanishing gradient of the ionic transference number of the oxide under the given oxygen potential gradient. It is demonstrated that the bulk transport properties of a mixed conductor may be tailored by terminal voltage in a chemical potential gradient.     

电子型超导体Sm1.85Ce0.15CuO4单晶的赝能隙行为研究

测量了在O2中退火不同时间的Sm1.85Ce0.15CuO4单晶样品的热电势S与电阻率ρ的温度依赖关系.所有的样品电阻率高温下呈现线性温度依赖行为.未退火的样品在148K发生超导转变,而退火后的样品在低温下发生金属半导体相变,其超导电性消失,表明退火引起了载流子浓度下降,体系进入欠掺杂态.随着温度降低,所有的样品ST和ρT曲线在200K附近(T)都发生斜率的改变,可以用赝能隙现象解释.热电势S在低温下出现一个正的曳引峰,意味着载流子符号发生改变,由电子型转变为空穴型 关键词： 电子型超导体 热电势 赝能隙     

GaN(0001)表面的电子结构研究

报道了纤锌矿WZ(wurtzite)GaN(0001)表面的电子结构研究.采用全势线性缀加平面波方法计算得到了GaN分波态密度,与以前实验结果一致.讨论了Ga3d对GaN电子结构的影响.利用同步辐射角分辨光电子能谱技术研究了价带电子结构.通过改变光子能量的垂直出射谱勾画沿ΓA方向的体能带结构,与计算得到的能带结构符合得较好.根据沿ΓK和ΓM方向的非垂直出射谱,确定了两个表面态的能带色散 关键词： GaN 角分辨光电发射 全势线性缀加平面波 电子结构     

Thickness and stacking geometry effects on high frequency overtone and combination Raman modes of graphene

We investigate two high frequency Raman overtone and combination modes of graphene named 2D' and 2D + G bands, and located at ~3240 and ~ 4260 cm^–1, respectively. The graphene thickness and stacking geometry effects for these two modes are systematically studied. The features of the 2D' band, which arises from intravalley double resonance, are not sensitive to the variation of thickness with single Lorentzian peak and fixed linewidth. We explain it theoretically by calculating the phonon dispersion mode in k‐space and find that the flat band region of longitudinal optical phonon near Γ point is the mechanism leading to the 2D' band nonsplit. With the thickness increasing, the band position exhibits blueshift and the linewidth increases for the 2D + G band. With changing thickness and stacking geometry of graphene, the intensities of these two high‐frequency bands show obvious different evolution compared with that of G band. Copyright © 2012 John Wiley & Sons, Ltd.     

未钝化和H钝化GaN纳米线的电子结构

用密度泛函理论研究直径为9.5Å,15.9Å和22.5Å,未钝化和H钝化GaN纳米线的能带和态密度.结果表明:未钝化和H钝化GaN纳米线的能隙都是直接带隙,未钝化GaN纳米线的禁带宽度随着直径的增加减小,但是变化不明显,H钝化GaN纳米线的禁带宽度随着直径增大也是减小的,但是减小的幅度比未钝化的大.未钝化GaN纳米线表面N原子的2p电子主要聚集在价带顶,表面Ga原子的4p电子主要聚集在导带底,这两种电子都具有很强的局域性,而且决定着能隙值;加H钝化可以消除表面原子产生的表面效应.     

精确简洁解析的原子组态相互作用波函数的计算

使用广义Laguerre类型轨道,在组态相互作用框架内,发展并完善了一套精确、简洁、解析的原子(离子)波函数从头计算的Fortran程序,计算原子中电子的结构.通过对指定能态能量求其最小值实现对波函数节点位置和空间范围的优化,从而求出最优波函数.作为例子,计算了⁵G态下的Ti的能量最小值和优化波函数.     

密度泛函理论研究BeSin(n=1-12)团簇的结构、稳定性与电子性质

运用密度泛函理论(DFT),考虑多种初始构型下的自旋多重态,在B3LYP/6-311G基组水平上研究BeSi_n(n=1-12)团簇的平衡几何结构、电子性质、振动光谱与极化率.结果表明:BeSi_n团簇在基态附近有许多能量非常接近的同分异构体,且BeSi_n团簇的基态结构绝大多数为立体结构.n=1时,体系的基态为自旋三重态,n≥2时,则为单重态.铍原子的掺入使得主团簇的电子性质发生了明显的变化,掺杂使得体系的化学稳定性降低.BeSi₃,BeSi₅,BeSi₇与BeSi₉是幻数结构.团簇中原子间的成键相互作用随n的增大而增强.     

用Josephson结电子模拟器测量磁通量子2e/h

介绍用Josephson结电子模拟器在政党温度下，模拟测量磁通量子2e/h，用模拟器来研究Josephosn结的特性。该实验可作为普通物理实验中课题设计实验的一个内容。     

一维无序体系电子跳跃导电研究

建立了电子隧穿电导模型,推导了一维无序体系新的直流电导公式.通过计算20000格点无序体系的直流电导率,分析了直流电导率和温度及外场电压的关系,讨论了无序度对直流电导的影响.计算结果表明,无序体系的直流电导率随无序度的增加而减小;外加电场较小时,电导率相对较大,且出现一系列峰值,电压较大时,电导率反而较小;无序体系在低温区出现了负微分电阻特性,电导率随温度的升高而增大,在高温区电导率随温度的升高而减小.计算结果和实验符合很好 关键词： 无序体系 电子隧穿 直流电导率     

Long Distance Electronic Effects on the Rotational Potential Barriers Around the Caromatic-Cethylenic Bond

A systematic study of the rotational activation free energy around the C_aromatic-C_ethylenic bond of para-substituted styrene systems is carried out in the present work from a quantum chemistry point of view.

Calculations of the rotational potential barriers in the AM1 approach are developed as function of the electron-donor groups localized on the aromatic ring. Based on these calculations and thermodynamical data, we predict changes in the activation free energy barriers due to the long distance electronic effects of the substituents in acetophenones, cinnamaldehydes and benzalketones according to the following equation:

Our results agree the experimental measurements registered up to date and the standard deviations are similar to experimental determinations.