基于张量网络算法对二维t-J模型的研究

高温超导问题是当前凝聚态物理学研究的最重要的问题之一。本文应用基于二维强关联电子无限费米子系统的投影纠缠对(gPEPS)表示下建立的虚时间演化的张量网络算法[arXiv:0907.5520],对高温超导的相关的最小模型——二维t-J 模型进行了数值模拟研究,得出二维t-J模型在半占据状态与小于半占据状态时的基态,并最终得到了海森堡反铁磁无空穴的态与有空穴的态之间的相分离线,以及二维正方格子t-J 模型的单位格点基态能量。研究结果表明,二维t-J 模型的相分离线上临界点为Jc=0.95t和下临界点为Jc=3.45t;随后模拟J/t = 0.4,发现不同的掺杂会导致出现四个超导相：一个是由电荷密度波、自旋密度波与p波共存的超导相,一个是自旋单态的d s波超导配对与反铁磁背景下自旋三态p波超导配对超导相,一个是扩展s波配对超导相,一个是铁磁背景下p波的配对超导相。     

Sb、In掺杂对SnO半导体能带结构的影响

基于密度泛函理论第一原理,利用平面波超软赝势法计算了SnO超胞掺杂不同含量Sb和In元素后的能带结构、态密度和分波态密度变化特性.研究发现,Sb和In元素掺杂都可使SnO半导体的禁带宽度变窄,导电特性显著提高.Sb掺杂后,SnO为n型半导体,其导电带底部明显下降,掺杂浓度越高,电导率越强,这更有利于SnO半导体异质结和...     

表面超晶格在电场下的子带结构和带间光跃迁

本文着重研究了表面超晶格，即二维调制电子气在外加电场下的子能带结构．计算结果表明，对于本文研究的一种特殊构型的表面超晶格，由外加调制结构引起的子能带带隙，态密度和与子能带带间光跃迁相联系的光学吸收峰都会随着电场的变化而发生显著的变化．     

二维混合关联及算法

为了研究两个不同类型随机变量的关联及算法，提出了二维混合关联和二维混合单关联的概念，以及二维混合关联的两个基本模型。建构了二维混合单关联的两个基本模型。建构了二维混合型随机变量，给出了二维混合密度的精确定义，推出了求解关联变量自身分布的算法，对于关联模型Y（X），Y的边缘密度为pY（y）=∑kp（xk,y）y∈R，对于关联模型X（Y），X的边缘分布列为px（xk）=∫kp（xk,y）dy,k=1,2,…。再利用重期望公式，推出求解了关联变量自身分布的数学期望的简化算式。     

掺杂二维Ising系统的相图研究

用Monte-Carlo模拟方法研究了非磁性掺杂下二维Ising系统的相图.在平面四角点阵上,以晶格Ising模型为框架,在周期性边界条件下详细观测了不同非磁性物质掺杂浓度下系统磁化强度和磁畴生长随温度变化的关系,并根据有限尺寸标度理论得到其相变温度.结果发现:当掺杂浓度较低时,存在铁磁与顺磁间的相变;而掺杂浓度较高时,在仅考虑近邻作用下系统无铁磁相.当考虑次近邻相互作用时,发现相变温度将升高.另外考察了不同掺杂浓度下的自旋密度关联.     

氧化还原对掺铁LiNbO3晶体的吸收边和透过率的影响

着重研究了经过不同氧化还原处理的不同掺杂及浓度的掺铁铌酸锂晶体的吸收边和透射谱，认为晶体的能带结构随掺杂离子及离子的价态变化而变化，并解释了吸收边的有关实验结果．     

球烯C60掺杂过渡金属酞菁配合物在GaAs电极上的光伏效应

在光电化学电池中测定球烯Ｃ６０掺杂的过渡金属酞菁（ＭＰｃ）在ＧａＡｓ电极上所形成异质结的光伏效应，研究不同介质及不同过渡金属酞菁对光伏效应的影响．结果表明：１）Ｃ６０与ＭＰｃ在特定的有机溶剂中可形成新的加合物，以ＵＶ－Ｖｉｓｉｂｌｅ光谱表征，在长波部分有新峰出现；２）Ｃ６０掺杂增强了ＭＰｃ在ＧａＡｓ电极上的光伏效应．与ＧａＡｓ相比，△Ｖ可增强２～３倍；３）不同介质电对对光伏效应有较大的影响，Ｉ３／Ｉ是较好的介质电对．     

甲醛在本征和金掺杂石墨烯表面的吸附：第一性原理研究

采用基于密度泛函理论的第一性原理方法,研究了单个甲醛气体分子在本征石墨烯和金掺杂石墨烯基底上的吸附特性,探讨了单个甲醛分子吸附在本征石墨烯和金掺杂石墨烯稳定构型上的吸附能、磁矩变化、电荷转移、态密度及化学键变化。结果显示,与本征石墨烯相比,金原子掺杂石墨烯可提高石墨烯基底对甲醛分子的吸附能力,产生明显的磁矩变化,增加电荷转移能力。此外,态密度(DOS)分析结果表明,甲醛分子与金掺杂石墨烯基底之间存在轨道杂化。     

半金属元素掺杂TiN的第一性原理研究

基于密度泛函数理论，采用广义梯度近似方法，对半金属元素原子X（X=B、Si、Ge、As、Sb和Te）掺杂TiN体系的平衡晶格常数和电子结构等进行第一性原理计算，并对掺杂前后的电子态分布变化和形成能进行分析计算．结果表明：掺杂体系中主要的电子贡献仍是N2p态和Ti3d态，随着半金属元素B、Si、Ge、As、Sb和Te的掺入，TiN掺杂体系的导电性能有所提高，但并未超过纯净TiN体系；同时由形成能的计算证明Si掺杂体系最容易达到稳定结构，而Te掺杂是最不稳定的体系．     

Cu掺杂TiO_2(101)和(001)面调制效应的第一性原理研究

文章采用周期性密度泛函理论,研究了Cu掺杂于锐钛矿TiO_2晶体、吸附和掺杂于TiO_2(001)和(101)表面及次表面后晶体结构的变化及形成能,并讨论了能带结构及态密度的变化.通过形成能的比较发现,Cu最佳掺杂位为TiO_2(001)表面空穴位,且掺杂后TiO_2禁带宽度明显减小并出现半金属性.通过态密度分析可以看出最佳掺杂位Cu-O之间发生较强p-d杂化,证明CuO相的出现.上述结果与实验吻合较好,有效揭示Cu掺杂TiO_2的微观机理     

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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