Be掺杂浓度对ZnO带隙和吸收光谱的影响

采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法,建立了纯净的和4种不同浓度Be掺杂下的ZnO超晶胞模型,分别对模型的能带结构分布、态密度分布和吸收光谱进行了计算.结果表明:随着Be原子浓度的增加,掺杂体系BexZn1-xO的形成能下降,体系的稳定性增强,同时掺杂体系的带隙变宽,使吸收光谱发生蓝移;计算结果与文献中的实验结果相符.     

Be掺杂ZnO的第一性原理计算

基于第一性原理的Hartree—Fock和密度泛函理论（DFT）混合近似,对纤锌矿ZnO及不同量Be掺杂BexZn1-xO进行了计算．结果表明,Be的掺入导致BexZn1-xO的禁带宽度增大,这一结果与实验有着较好的符合．同时对BexZn1-x的晶格结构、能带结构及电子态密度进行了分析,Be的掺入致使Zn 4s态向高能端移动是禁带宽度增大的主要原因．     

CdS_xSe_(1-x)合金结构、电子结构和光学性质的第一性原理研究

用密度泛函理论究了闪锌矿型三元合金体系Cd SxSe1-x的晶体结构、电子结构和光学性质.计算了组分参数在0≤x≤1范围内Cd SxSe1-x的电子结构、态密度和带隙,计算结果表明Cd SxSe1-x为直接带隙半导体材料,其带隙随Se含量的增加而减小.分析了Cd SxSe1-x的复介电函数和吸收系数等光学性质随光子能量变化的关系,随Se元素含量增加,各光学特性曲线向低能方向移动.     

ZnOS三元合金晶体结构与电子性质的第一性原理研究

采用基于第一性原理的密度泛函理论下的VASP软件包详细研究了三元合金ZnO1-xSx的晶格常数、体积、总能、电子性质以及能带弯曲因子随S组分x的变化关系,并计算了三元合金的带隙弯曲参数.采用AM05XC泛函对结构参数进行优化,带隙修正采用了LDA-1/2的计算方法.结果表明:随着S浓度x的增加,三元合金ZnO1-xSx的晶格常数、体积、总能量均呈现出线性递增的关系,而禁带宽度以及价带宽度出现弯曲性质,这跟三元合金ZnO1-xSx的固溶度相关.从导带底到价带顶的光跃迁出现在Γ点,影响价带顶和导带底的价电子分别是S的3p态和Zn的4S态.     

Bex Zn1-x O1-y Sy四元合金热力学性质的第一性原理研究

通过等价阳离子如Be,Mg,Cd等部分取代Zn,同时共掺杂等价阴离子S取代O形成四元合金来调控ZnO带隙是目前ZnO能带研究的热点.四元合金中,Be的掺杂可以增加ZnO的禁带宽度,同时掺杂S可以降低晶格畸变,使Be_xZn_(1-x)O_(1-y)S_y(BeZnOS)合金在光电器件领域具有潜在的应用价值.利用第一性原理计算,研究纤锌矿(WZ)、闪锌矿(ZB)和岩盐矿(RS)相BeZnOS合金不同Be、S掺杂含量下各种构型的形成能、电子结构、热力学性质等.通过对BeZnOS合金的吉布斯自由能求出了在T=0K时随掺杂Be和S含量变化的组分相图(随着Be、S的掺杂含量增加,BeZnOS合金在纤锌矿-闪锌矿-岩盐矿三相间转变.计算得到的溶解度间隙岛给出了BeZnOS合金的理论固溶极限,同时也计算出了WZ-,RS-和ZB-BeZnOS四元合金随成分变化的带隙调控的范围.这些为实验上得到高质量不同相结构的BeZnOS四元合金薄膜提供了理论支持,同时也为高性能光电探测器的应用提供有益参考.     

Cd1-xZnxS 能带第一性原理计算

为了计算出 Cd1-xZnxS(0≤x≤1)固溶体催化剂的能带结构,以理想晶体结构和原子取代方式构建了Zn的摩尔分数逐渐变化的计算模型,使用基于密度泛函理论平面波赝势方法的CASTEP 软件进行了计算.从计算所得的能带图上可以得出,Cd1-xZnxS(0≤x≤1)为在G(0,0,0)点的直接带隙半导体,费米能级位于禁带中,距离导带底 0.475 eV 的位置.费米能级和带隙宽度均随 Zn 的摩尔分数增大而增加,其变化规律分别为线性和二次曲线关系.将计算所得的带隙宽度随Zn 的摩尔分数的变化规律与实验规律进行比较,得到了与实验规律符合较好的结果,从而可以更好地理解 Cd1-xZnxS(0≤x≤1)固溶体的光学本征吸收特点.     

二氮化铂高压结构相变,弹性和热力学性质的第一性原理计算（英文）

运用密度泛函理论广义梯度近似方法计算了PtN_2在莹石结构(C1),黄铁矿结构(C2),白铁矿结构(C18),CoSb_2结构,简单六角结构(SH),简单四角结构(ST)和层状结构(LS)的结构参数,弹性性质,电子结构和热力学性质.计算了平衡态晶格参数,体模量和它的一阶导数.计算得到人焓表明,最稳定的结构为C2结构,其他的为亚稳态结构.而在我们研究的压强范围内没有发生相变.C2结构的态密度表明它是一种具有1.5eV带隙的半导体.另外,我们还预测了杨氏模量,泊松比和各向异性因子.弹性常数,体模量,切变模量,横向声速和剪切声速随着压强的增大而单调增大.德拜温度,热膨胀系数和热容随压强增大而增大.     

黄铜矿MgGeP2的几何结构，弹性性质和热学性质的研究

利用第一性原理的密度泛函方法对MgGeP_2结构性质,弹性性质和热力学性质进行了系统的研究,得到了平衡态的晶格常数,能带带隙,弹性系数和其他相关的热力学参数.通过对结果进行理论分析发现:MgGeP_2在零压下属于直接带隙半导体,带隙值为1.522eV.而弹性性质计算说明MgGeP_2是各向异性且具有良好塑性的材料.在0~40GPa的压强和0~800K温度范围内,利用准谐德拜模型理论计算了热膨胀系数,热容CV和Cp,熵和德拜温度随压强和温度的变化趋势.     

利用第一性原理计算方法对NbMoTaWV_x高熵合金的研究

为了分析NbMoTaWV_x高熵合金中V组元对材料特性的影响,利用第一性原理计算方法对其进行了研究,该方法是一种基于密度泛函理论框架下的精确糕模势轨道结合相干势近似模型的方法。首先,对NbMoTaWV_x高熵合金的相与结构性质进行了研究,结果表明:当0≤x≤1.5时,NbMoTaWV_x高熵合金在平衡态中的最稳定构型为体心立方结构;V组元物质的量比的增加会减小NbMoTaWV_x高熵合金的密度、晶格尺寸和体心立方相的稳定性。其次,计算了NbMoTaWV_x高熵合金的弹性力学性质,结果表明:随着V组元物质的量比的增加,合金的内在塑性会提高,理论强度会降低,弹性各向异性几乎不变。     

MgxZn1－xSe合金的电子结构、光学性质和稳定性的第一性原理研究

基于密度泛函理论的第一性原理计算,研究了闪锌矿MgxZn1－xSe合金的稳定性、电子结构和光学性质.研究结果表明,闪锌矿ZnSe和MgxZn1－xSe合金都为直接带隙半导体,MgxZn1－xSe合金的带隙宽度Eg和形成能Eb分别可以由Eg＝1.30＋1.34x和Eb＝－1.48＋0.60x－0.27x2进行估计.同时,MgxZn1－xSe合金的价带顶主要取决于Se 4p 和 Zn 3p态电子的相互作用,而其导带底则主要由Zn 4s、Zn 3p 以及Se 4s态电子共同决定.此外,随着镁掺杂系数x的逐渐增大,MgxZn1－xSe合金的静态介电常数逐渐减小,而其吸收谱则出现明显的蓝移现象.研究结果为MgxZn1－xSe合金在光电探测器方面的应用提供了重要的理论指导.     

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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