锆酸锶材料能带结构的第一性原理研究

采用广义梯度近似下的密度泛函理论的全势线性缀加平面波方法,精确计算了钙钛矿材料SrZrO3立方相、正交相的电子结构.计算结果表明,SrZrO3立方相、正交相都是直接带隙,对带隙起主要作用的是Zr的4d态和O的2p态,它们的大小分别为3.53,3.72 eV.SrZrO3由立方相到正交相时Sr—O和Zr—O之间的杂化增强,间接增强了ZrO6八面体的畸变,降低了体系的总能量,有利于正交相的稳定.     

等静压和温度作用下Pb(Zr,Sn,Ti)O3陶瓷的介电性能研究

对反铁电-铁电相界附近的Nb掺杂Pb(Zr,Sn,Ti)O3陶瓷，采用2GPa等静压装置测试了其在不同等静压力下的介电温度性能，分析了各种介电异常，发现了精细的相变特性，指出随着温度升高，在较低的等静压范围内发生反铁电-铁电-顺电相变，而在较高的等静压范围内发生反铁电-顺电相变，其中，铁电相分为微弱频率弥散的弛豫型铁电相和正常铁电相两个不同的介电性能区域，最后，得到了该组分材料的温度-等静压相图。     

PbTiO3铁电薄膜的应力与尺寸效应

用推广的Landau Devonshire理论研究了应力与尺寸效应对PbTiO3(PTO)薄膜的铁电/介电性质的影响.研究表明:在外推长度δ>0时,张应力使膜的相变温度降低、自发极化减小,压应力使膜的相变温度升高、自发极化增加.在温度一定时PTO薄膜存在一个临界应力σc,当应力大于σc时,任意膜厚都保持顺电相.当应力小于σc时,存在尺寸驱动的相变,即当膜厚大于临界尺寸Lc时,膜进入铁电相;而当膜厚小于临界尺寸Lc时,膜处于顺电相.     

钛酸铅光学特性的第一性原理研究

采用广义梯度近似下的密度泛函方法对PbTiO3顺电相进行研究.计算得到PbTiO3直接带隙及间接带隙的大小分别为1.77和1.66eV,且研究了PbTiO3的介电函数、反射系数、吸收系数、能量损失系数、折射系数和湮灭系数等光学性质,并基于电子能带结构对光学性质进行了解释.     

Ba_6Ti_2Nb_8O_(30)和Sr_6Ti_2Nb_8O_(30)陶瓷的驰豫铁电性能

作者用固相烧结方法合成了具有充满型钨青铜结构的Ba6Ti2Nb8O30和Sr6Ti2Nb8O30陶瓷.不同频率下Ba6Ti2Nb8O30和Sr6Ti2Nb8O30陶瓷介电常数随温度的变化的规律表明,这两种陶瓷的铁电-顺电相变具有明显的驰豫铁电相变特征,相变弥散指数分别为1.95与1.41.它们在1MHz时的居里温度分别为155℃和160℃,两者的居里温度十分相近.同时,对其介电性能的电场可调性进行了初步研究.当外加电场为2kV/cm、频率为10kHz时,Ba6Ti2Nb8O30和Sr6Ti2Nb8O30陶瓷在铁电-顺电转变温度附近的最大介电常数可调度为2.8%和0.3%.     

0.85PZN-0.10BT-0.05PT陶瓷烧结工艺及性能

采用二次合成法制备了 0 .85Pb(Zn1/3Nb2 /3) O3 0 .1 0 Ba Ti O3 0 .0 5Pb Ti O3弛豫铁电陶瓷 ,探讨了烧结温度对陶瓷相结构和晶粒的影响 ,优化了烧结工艺 ,并在此基础上研究了陶瓷的介电性能和电致伸缩性能。结果表明 ,陶瓷中钙钛矿相的含量随烧结温度的升高而不断增加 ,而升高预烧温度对提高钙钛矿相的结构稳定性不利。优化烧结工艺后 ,获得了 1 0 0 %钙钛矿相的陶瓷 ,其峰值介电常数为 60 67,在电场为 2 0 0 0 V/ mm时电致应变可达 5.5× 1 0 -4 。     

在PbTiO3中的铁电相到顺电相变

考虑在O－Ti-O链上的Sahn-Tellen效应和库仑相互作用，我们讨论了PbTiO3的结构相变。从简单的类氢原子和有效电点荷模型出发，计算了PbTiO3铁电相到顺电相相变温度，计算结果和实验数据符合。     

应变作用下EuTiO_3薄膜铁电性的第一性原理研究

基于第一性原理计算,研究了应变作用下EuTiO_3(ETO)薄膜的微观结构、轨道电子态密度,分析其磁性变化以及可能的极化起源.研究发现,对ETO薄膜施加一定程度的应变,无论是压应变还是张应变,体系由顺电相相变到铁电相.极化来源于应变作用下Ti 3d与周围O 2p离子的杂化平衡被打破,Ti原子位置发生偏移.张应变作用下极化沿着原胞平面内y轴方向,而压应变作用下极化则沿着z轴方向.此外,铁磁的势阱大于反铁磁的势阱,说明施加一定程度的应变,晶体的磁性会由反铁磁态相变到铁磁态.     

薄膜厚度对1-3型BaTiO3-CoFe2O4多重铁性薄膜相变温度的影响

基于热动力学理论,通过对演化方程的线性稳定分析,确定了1-3型BaTiO3-CoFe2O4(BTO-CFO)多重铁性复合材料中的铁电、铁磁相变温度.考虑系统中基底与薄膜之间及薄膜内铁电相、铁磁相之间的内应力和外应力的弹性耦合,确立了顺电到铁电/铁磁地相变临界温度地解析式.临界温度与两相体积分数、基底、薄膜的晶格尺寸、薄膜两相的材料性能及薄膜厚度都有很大关系.两相的相变临界温度可以通过调节体积分数及薄膜厚度进行控制.     

锡酸铅对铌镁酸铅-钛酸铅铁电陶瓷性能的影响

采用固相法合成（0．90-x）Pb（Mg1/3Nb2/3）O3-0．10PbSnO3-xPbTiO3（PMN—PSn-PT）铁电陶瓷．研究了（0．90-x）PMN0．10PSn-xPT铁电陶瓷的结构、介电、铁电和压电性能．在PMN-PT陶瓷中加入PSn后,由于Sn在合成过程中的变价行为导致了第二相Sn2Nb2O7的产生．根据XRD分析确定了（0．90-x）PMN-0．10PSn-xPT体系的准同型相界（MPB）位于x=0．36附近,进而结合介电温谱分析得到了（0．90-x）PMN-0．10PSn-xPT的部分低温相图．PSn加入到PMN-PT陶瓷中,降低了PMN-PT铁电陶瓷的压电活性,最大值位于0．52PMN-0．10PSn-0．38PT组分处（390pC／N）．极化样品的介电温谱上没有观察到三方四方相变温度点,说明PSn的加入使PMN-PT陶瓷的MPB变窄和竖直,因而PSn的加入可以提高PMN-PT铁电陶瓷的实际使用温度．     

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.     

An Analysis of Catherine＇s Character——Wuthering Heights

Wuthering Heights, Emily Bronte＇s only novel, was published in December of 1847 under the pseudonym Ellis Bell. The book did not gain immediate success, but it is now thought one of the finest novels in the English language. Catherine is the key character of this masterpiece, because everybody and everything center on her though she had a short life. We can understand this masterpiece better if we know Catherine well.     

Lower Paleozoic oil relationships within Williston Basin, Canada

The Williston Basin is a significant petroleum province, containing oil production zones that include the Middle Cambrian to Lower Ordovician, Upper Ordovician, Middle Devonian, Upper Devonian and Mississippian and within the Jurassic and Cretaceous. The oils of the Williston Basin exhibit a wide range of geochemical characteristics defined as "oil families", although the geochemical signature of the Cambrian Deadwood Formation and Lower Ordovician Winnipeg reservoired oils does not match any "oil family". Despite their close stratigraphic proximity, it is evident that the oils of the Lower Palaeozoic within the Williston Basin are distinct. This suggests the presence of a new "oil family" within the Williston Basin. Diagnostic geochemical signatures occur in the gasoline range chromatograms, within saturate fraction gas chromatograms and biomarker fingerprints. However, some of the established criteria and cross-plots that are currently used to segregate oils into distinct genetic families within the basin do not always meet with success, particularly when applied to the Lower Palaeozoic oils of the Deadwood and Winnipeg Formation.     

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.     

Design and analysis of generic LBS application developing platform

Location based services is promising due to its novel working style and contents.A software platform is proposed to provide application programs of typical location based services and support new applications developing efficiently. The analysis shows that this scheme is easy implemented, low cost and adapt to all kinds of mobile nework system.     

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