钛酸铜钙陶瓷的电子结构与铕掺杂优化

为研究钛酸铜钙的电子结构及变化对介电性能的影响规律,采用第一性原理密度泛函理论计算钛酸铜钙陶瓷的电子结构与光学介电函数,通过溶胶-凝胶法制备稀土铕掺杂改性的钛酸铜钙陶瓷。系统研究掺杂不同量铕对陶瓷晶体结构、微观形貌特征以及介电性能的影响。结果表明钛酸铜钙中Cu-O和Ti-O之间存在强烈的共价键,形成CuO_4正方形结构和TiO_6八面体结构。CuO_4正方形结构决定钛酸铜钙的价带,TiO_6八面体结构决定其导带。钛酸铜钙的静态介电常数为5.30,并在光子能量为2.45 eV处达到最大峰值。钛酸铜钙的能量损失峰在10 eV附近,与等离子体振荡有关。X射线衍射分析表明所有样品均为体心立方结构,扫描电镜分析表明铕的掺杂能够抑制陶瓷晶粒长大,并使晶粒均匀化。室温频谱表明掺杂后样品介电常数有所降低,但仍为巨介电陶瓷,同时介电损耗在10~4～10~5 Hz处达到最小值0.001 4;介电温谱表明铕掺杂能够提高陶瓷的温度稳定性并降低损耗,在75～200℃下的损耗均低于0.05。结合第一性原理计算与实验数据发现,铕掺杂使得价带顶的峰值更加扩展,带隙增大,陶瓷的绝缘性增强,介电损耗变小,介电性能优化。     

C60与石墨烯复合材料性能的理论研究

采用基于密度泛函理论的第一性原理,计算了C60与石墨烯两种可能的复合材料的电子结构,分析了复合材料的能带结构、电子态密度和Hirshefeld电荷转移.计算结果显示,复合材料表现出导体性质.     

叶绿素铜钠作为敏化剂的理论与实验研究

研究了天然色素叶绿素铜钠作为染料敏化太阳能电池的敏化剂。通过吸收光谱,红外光谱,I-V特性对天然染料叶绿素铜钠进行分析。此外,应用密度泛函理论和含时密度泛函理论对染料分子激发态计算与探究。染料的敏化太阳能电池中的光电转换率η=0.07%,开路电压VOC=0.44V,短路电流密度JSC=0.33 m A cm-2,填充因子ff=0.48,叶绿素铜钠在溶液中的电子驱动力要高于真空为-2.63e V。     

Ti基六钛酸钾涂层复合材料生物相容性的实验研究

应用小鼠成骨细胞系OCT-1细胞对两种植入性材料(纯钛及钛基六钛酸钾涂层复合材料)进行体外细胞培养,比较二者的生物相容性.结果显示钛基六钛酸钾涂层复合材料的生物相容性和纯钛材料相当;连续培养可提高材料的生物相容性,材料表面的平整程度对其表面细胞生长状况起着重要的作用.     

硅量子点表面掺氮的电子结构计算

本文在量子点表面掺入氮原子,用第一性原理方法模拟计算硅量子点（111）面上的电子结构.本文主要解决两个问题：（1）比较研究六种不同大小的量子点结构掺杂和未掺杂氮原子情况下的带隙宽度和电子态密度变化;（2）分别用广义梯度近似（GGA）和局域密度近似（LDA）两种不同的算法计算六种量子点结构的带隙宽度和态密度,并比较GGA和LDA算法的特点.计算结果发现：带隙随着量子点的尺度变小而展宽,这符合量子受限规律;在量子点表面掺杂氮原子会减小带隙宽度;重要的是发现LDA算法对局域态更加敏感.     

SPS方法制备铜/金刚石复合材料

采用放电等离子烧结(SPS)方法制备出高体积分数的铜/金刚石复合材料,并对复合材料的致密度、热导率和热膨胀系数等进行了研究.结果表明,采用该方法制备的铜/金刚石复合材料微观组织均匀,致密度分布为94%～99%,最高热导率为305W.(m.K)-1,热膨胀系数与常见电子半导体材料相匹配,能够满足电子封装材料的要求.     

六钛酸钠晶须的高温热稳定性研究

以TiO(OH)_2和Na_2CO_3为原料、NaCl为助熔剂,在900℃温度下制备了六钛酸钠晶须,并对其进行不同温度条件下的热处理,借助DSC、XRD、SEM及UV-VIS-NIR对六钛酸钠的热解过程、物相组成、显微形貌及近红外反射性能进行分析测试,研究了其高温热稳定性。结果表明,经900℃热处理后,六钛酸钠晶须发生部分分解,生成金红石型TiO_2,随着热处理温度的升高,六钛酸钠晶须分解量不断增大且微观形貌随之改变;当热处理温度不高于1200℃时,样品近红外反射性能热稳定性高。     

用第一性原理研究金属铜的电子结构

基于局域密度泛函理论,采用第一性原理赝势法,首先计算了晶体铜晶格参数,在此基础上计算并分析了铜的电子结构。计算机所得结果与其它计算及实验一致。     

压力作用下六方钛电子结构和弹性性质的第一性原理计算

通过基于密度泛函理论（DFT）框架下广义梯度近似（GGA）平面波超软赝势法,计算了六方钛在压力作用下的电子结构和弹性性质．结果表明：随着压力的增加,导致状态密度的展宽和状态密度峰值的减小,同时费米面向高能方向移动;计算所得在0GPa下的弹性常数与实验结果相符,说明采用广义梯度近似可合理计算六方金属钛的弹性性质,据此还计算了不同压力下的弹性常数,为六方金属钛的实际应用提供了理论依据．     

CrSi2电子结构及光学性质的第一性原理计算

采用基于第一性原理的密度泛函理论赝势平面波方法,对CrSi2的能带结构、态密度和光学性质进行了理论计算,能带结构计算表明CrSi2属于一种间接带隙半导体,禁带宽度为0．353eV;其能态密度主要由Cr的3d层电子和Si的3p层电子的能态密度决定;同时也计算了CrSi2的介电函数、反射率、折射率及吸收系数等．经比较,计算结果与已有的实验数据符合较好．     

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.     

Features of Women's language

Language is a means of verbal communication. People use language to communicate with each other. In the society, no two speakers are exactly alike in the way of speaking. Some differences are due to age, gender, statue and personality. Above all, gender is one of the obvious reasons. The writer of this paper tries to describe the features of women＇s language from these perspectives： pronunciation, intonation, diction, subjects, grammar and discourse. From the discussion of the features of women＇s language, more attention should be paid to language use in social context. What＇s more, the linguistic phenomena in a speaking community can be understood more thoroughly.     

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     

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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