第一性原理计算Al掺杂的正交相Ca_2Si的电子结构及光学性质

采用基于第一性原理方法对Ca_2Si和Al掺杂Ca_2Si的能带结构、态密度和光学性质进行计算.结果表明Al掺杂引起了晶格结构畸变,晶胞体积增大;Al掺杂Ca_2Si使得费米能级插入价带中,Ca_2Si导电类型变为P型半导体,禁带宽度由未掺杂时的0.26减小到0.144eV,价带主要由Si的3p,Al的3p以及Ca的4s和3d共同贡献,导带主要由Si的3p态贡献;光学性质的结果显示,由于Al掺入,ε1(0)值增大,ε2(ω)向低能端移动,吸收系数、复折射率增大,反射率减小.     

Li_(0.12)Na_(0.08)NbO_3单晶的生长及其铁电—铁电相变

首次用Czochralski法生长了大尺寸的Li_(0.12)Na_(0.83)NbO_3单晶。介电测量,电滞回线及X光衍射表明,该晶体在(20±1)℃出现铁电—铁电相变。高温相及低温相的点群分别为4mm和mm2。在相变温度,介电常数ε_(11)及ε_(33)出现反常,自发极化方向不发生变化。这个发生于20℃的铁电—铁电相变表明该晶体在室温附近有大的热释电系数,热释电应用是该晶体的潜在应用之一。     

纯铜在范性形变过程中的内耗对频率和速率的响应行为

在改装了的拉力试验机上测量了电解纯铜(99.98％Cu)在范性形变过程中的内耗。研究了拉伸速率ε、测量频率ω以及变形量ε等对内耗Q~(-1)的影响.所得内耗Q~(-1)随ε及ω~(-1)的增加而增加。除定频(f=2.02Hz)变速(ε=1.08×10~(-6)—37.6×10~(-6)/sec)过程的内耗与ε没有线性关系之外,定速(ε=9.04×10~(-6)/sec)变频(f=0.49-4.16Hz)过程的内耗与ω~(-1)或ω~(-1/2)亦不呈线性关系。但定速变频过程的内耗数据可分解为ω~(-1)及ω~(-1/2)两个过程的迭加由Q_1~(-1)-ω~(-1)及Q_2~(-1)-ω~(-1/2)关系计算出的Q_1~(-1)-ε曲线和Q_2~(-1)-ε~(1/2)曲线迭加后,得到的Q~(-1)-ε计算曲线与实验曲线符合得颇好。因此,纯铜在范性形变过程中的内耗可写为Q~(-1)=A_1(ε/ω)+A_2(ε/ω)~(1/2)。讨论了位错平均运动速度随时间的变化规律对形变过程内耗的影响,由实验数据计算出形变过程中位错平均运动速度V_0与形变量ε间的关系为V_0=V~*(10~3+ε~(-1/2)).     

P_xX_n的ω—凸性

在文献[1]、[2]中已经解决了Banach-Saks性质及紧性等多种性质在P_xX_n中的提升问题本文主要讨论局部ω-凸(LWR)弱局部ω-凸(WLωR)和弱局部ω-凸(W~*LωR)在P_xX_n中的提升问题。     

芳香族酯类铁电液晶的物理性质

本文研究( )-对烷氧基苯甲酸-对′2-甲基丁氧基苯酚类液晶的物理性质,其中烷基为C_8H_(17)—C_(12)H_(25)的液晶呈手性近晶C相(S_(m.c)~·),具有铁电性质,常称为铁电液晶。本文简述了S_(m.c)~·相出现铁电性的原因,测量了它们的电滞回线、自发极化强度P_s、居里温度T_c以及介电系数ε;并对实验结果进行了分析讨论。     

Al掺杂的Ca2Si的电子结构和光学性质的研究

采用基于密度泛函理论的赝势平面波方法对Ca2Si和Al掺杂Ca2Si的能带结构、态密度和光学性质进行计算。结果表明Al掺杂引起了晶格结构畸变,晶胞体积增大;费米能级插入价带中,Al掺杂Ca2Si变为P型半导体,禁带由未掺杂时的0.26eV变为0.144eV,价带主要由Si的3p,Al的3p以及Ca的4s和3d共同贡献,导带主要由Si的3p态贡献;光学性质的结果显示,由于Al掺入,ε1（0）值增大,ε2(ω)向低能端移动,吸收系数、复折射率增大,反射率减小。     

Al掺杂ZnO光学性能的第一性原理研究

本文用平面波赝势方法(PWP)计算了Al掺杂ZnO前后的光学特性,即介电函数虚部2ε(ω)并从能带结构和态密度图上解释了为什么掺Al后ZnO的光学谱在3.045、7.158、10.066、11.386和13.649eV处的峰消失了,在1.835、4.329、5.460、6.592、10.668和12.024eV处的峰值减小了,而在8.100和8.855eV处的峰值增大了的原因,并从光谱图上分析得出,掺杂后的ZnO要发生蓝移现象。     

Beurling型ω-超广义函数ε（ω）（Ω）中的卷积运算

文章利用Fourier-laplace变换时Beurling型ω超可微函数空间ε(ω)(Ω)的性质进行了讨论,证明了在卷积意义下,D(ω)(RN)为ε(ω)(RN)的乘子空间.     

四方ZrO_2弹性常数、电子结构和光学性质的第一性原理计算

采用基于密度泛函理论(DFT)框架下广义梯度近似平面波超软赝势法,计算了四方ZrO2的弹性常数、电子结构和光学性质.计算得到的晶格常数和弹性常数均与实验值相符;计算结果表明四方ZrO2的晶体结构是稳定的,四方ZrO2属于间接带隙氧化物,禁带宽度为4.06 eV.经带隙校正后,计算得到四方ZrO2在(100)和(001)方向上的光学线性响应函数随光子能量的变化关系,包括复介电函数、复折射率、反射光谱、吸收光谱、损失函数和光电导谱;计算得到其静态介电常数在(100)和(001)方向上分别为4.83和4.30;折射率分别为2.20和2.07;计算结果表明了四方ZrO2在(100)和(001)方向上具有光学各向异性,这为四方ZrO2的应用提供了理论依据.     

对序列紧空间中点集性质的证明

在一维动力系统中,若I为实线段,已经证明了回归点、链回归点通过f的n次迭代,有R(f)=R(fn),CR(f)=CR(fn).把实线段上点集的有关性质推广到序列紧空间中进行证明,得到了R(f)=R(fn),ω(f)=ω(fn)和CR(f)=CR(fn)在序列紧空间成立.     

Markedness and its Interpretation in Language Use

Language markedness is a common phenomenon in languages, and is reflected from hearing, vision and sense, i.e. the variation in the three aspects such as phonology, morphology and semantics. This paper focuses on the interpretation of markedness in language use following the three perspectives, i.e. pragmatic interpretation, psychological interpretation and cognitive interpretation, with an aim to define the function of markedness.     

低渗透非均质砂岩油藏启动压力梯度研究

理论推导与室内实验相结合,建立了低渗透非均质砂岩油藏启动压力梯度确定方法。首先借助油藏流场与电场相似的原理,推导了非均质砂岩油藏启动压力梯度计算公式。其次基于稳定流实验方法,建立了非均质砂岩油藏启动压力梯度测试方法。结果表明:低渗透非均质砂岩油藏的启动压力梯度确定遵循两个等效原则。平面非均质油藏的启动压力梯度等于各级渗透率段的启动压力梯度关于长度的加权平均;纵向非均质油藏的启动压力梯度等于各渗透率层的启动压力梯度关于渗透率与渗流面积乘积的加权平均。研究成果可用于有效指导低渗透非均质砂岩油藏的合理井距确定,促进该类油藏的高效开发。     

On Tragic Consciousness In The Works By Ernest Hemingway

As an American modern novelist who were famous in the literary world, Hemingway was not a person who always followed the trend but a sharp observer. At the same time, he was a tragedy maestro, he paid great attention on existence, fate and end-result. The dramatis personae's tragedy of his works was an extreme limit by all means tragedy on the meaning of fearless challenge that failed. The beauty of tragedy was not produced on the destruction of life, but now this kind of value was in the impact activity. They performed for the reader about the tragedy on challenging for the limit and the death.     

Achieving Unusual States of Matter Under High Pressure

正The periodicity of the elements and the non-reactivity of the inner-shell electrons are two related principles of chemistry,rooted in the atomic shell structure.Within compounds,Group I elements,for example,invariably assume the+1 oxidation state,and their chemical properties differ completely from those of the p-block elements.These general rules govern our understanding of chemical structures and reactions.Using first principles calcula-     

Exchange-Correlation and Electronic Excitation Energies from Pairing Matrix Fluctuations

We have developed an adiabatic connection to formulate the ground-state exchange-correlation energy in terms of pairing matrix linear fluctuations.This formulation of the exchange-correlation energy opens a new channel for density functional approximations based on the many-body perturbation theory.We illustrate the potential of such approaches with an approximation based on the particle-particle Random Phase Approximation(pp-RPA).This re-     

Density Functional Theory for the Response of Periodic Systems to Electric Fields Based on the Vector Potential Approach

正The electronic and nuclear(structural/vibrational)response of 1D-3D nanoscale systems to electric fields gives rise to a host of optical,mechanical,spectral,etc.properties that are of high theoretical and applied interest.Due to the computational difficulty of treating such large systems it is convenient to model them as infinite and periodic(at least,in first approximation).The fundamental theoretical/computational problem in doing so is that     

On the Thermodynamic Limit for Responses to Static Electromagnetic Fields

For molecular systems,the quantum-mechanical treatment of their responses to static electromagnetic fields usually employs a scalar-potential treatment of the electric field and a vector-potential treatment of the magnetic field.Although the potential for each field separately is associated with the choice of an(unphysical)origin,the precise choice of the origin for the electrostatic field has little consequences for the results.This is different for the     

An affordable accurate evaluation of the binding conformations predicted by molecular docking studies in bio-system

Franck-Condon factors bridge the gap between theoretical modeling and experimental observations for molecular electronic spectroscopy and electron transfer.Under the displaced harmonic oscillator approximation,multidimensional Franck-Condon factors are decomposed into a product of many one-dimensional(1D)Franck-Condon(FC)factors,and each 1D-FC factor is associated with one Huang-Rhys factor that determines the leading contribution of     

Call for Papers

<正>"The Journal of Shanghai Normal University:Mathematics"is published by Shanghai Normal University as regular issues of The Journal of Shanghai Normal University each year from 2014 in English.The editors-in-chief of the issues are professors Yuhao Cong and Maoan Han.The Journal of Shanghai Normal University was started in 1958 with     

Journal of Donghua University ( English Edition) Contents of Volume 31

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