BiMnO3的铁电铁磁机制,轨道有序和自旋有序的第一原理

为了探讨多铁材料铁电畸变的根本机制及其电子结构对于性能的影响,采用基于密度泛函理论的广义梯度近似方法,对多铁材料BiMnO3的高温顺电顺磁相、室温铁电顺磁相和低温铁电铁磁相的电子结构做了第一原理计算.对态密度、电子密度以及Mulliken电荷等计算结果的分析表明:Bi-6p轨道与O-2p轨道间的选择性共价作用增强是铁电畸变的首要引发因素,6s电子的极化也是其导致的效应之一.对与多铁现象共生的轨道有序和自旋有序的研究指出了去中心化的晶格畸变、Jahn-Teller畸变和自旋失措引发的晶格畸变三者之间的相互耦合以及耦合对铁电铁磁性的影响.     

钙钛矿型ScRh3X（X=B，C，N）的第一性原理研究

利用第一性原理研究了钙钛矿型的ScRh3X（X=B,C,N）及其固溶体的结构、弹性、电子性质等。研究结果表明,对于平衡状态下的ScRh3BxC1-x（0〈x〈1）固溶体,其结构参数和已知的实验数据相一致,和ScRh3C结构相比,在0〈x〈1的范围内,固溶体ScRh3BxC1-x的体积弹性模量和弹性常数C44随着价电子浓度的增加增大,而剪切模量却表现出单调下降的趋势。本文根据计算得到的电子结构信息对这些现象进行了分析,发现剪切模量比体积弹性模量或C44能更好的预测该体系的硬度。     

山地生态旅游区景观规划原则初探

针对山地生态旅游区景观规划的意义,从景观生态学的角度来探讨山地生态旅游区景观规划的原则,以期对目前山地生态旅游区的建设起到一定的参考和借鉴作用.     

世博后会展休闲功能分析：效应、方法与原则

世博园区后续利用的成功与否已经成为衡量世博会成功与否的重要标准,而2010年上海世博会的主题是“城市,让生活更美好”,世博后市民的适宜休闲生活则是这一主题的又一生动体现。从休闲的意义、效应、开发方法和原则的角度对世博后会展休闲功能的分析不仅是上海都市经济、都市旅游发展的要求,也是确保世博会成功的需要。     

Optical property of amorphous semiconductor mercury cadmium telluride from first-principles study

The structural and optical properties of amorphous semiconductor mercury cadmium telluride (a-MCT) are obtained by the first principles calculations. The total pair distribution functions and the density of states show that the a-MCT has the semiconductor characteristic. The calculated results of dielectric function show that E ₂ peak of the imaginary of dielectric function for the crystal mercury cadmium telluride abruptly disappears in the amorphous case due to the long-range disorders. And the imaginary of dielectric function of a-MCT shows a large broad peak, which is in agreement with the available results of other amorphous semiconductors. From the linear extrapolation of the curve ħωɛ ₂(ω)^1/2 versus ħω, it can be obtained that the optical energy gap of amorphous semiconductor Hg_0.5Cd_0.5Te is 0.51±0.05 eV. Supported by the National Basic Research Program of China (“973” Project) (Grant No. 2007CB613205), the National Natural Science Foundation of China (Grant Nos.10725418, 10734090, 60576068), the Key Fund of Shanghai Science and Technology Foundation (Grant No. 08JC1421100) and the Knowledge Innovation Program of the Chinese Academy of Sciences     

Stable structure and electronic properties of Ru1−xTixO2 rutile type solid solutions from DFT calculations

To design solid solution is an effective strategy for functional materials. The complex electron correlation and non-equilibrium atomic interaction are the primary factors to impact the macro-/micro-structure and application performances of solid solution. Hence, this article concentrates on the stable crystal structure and the corresponding electronic structure of Ru_1−xTi_xO₂ solid solution by using density functional theory calculations. Based on analyzing the atomic interaction between solute and solvent atoms, the most stable supercell models for the specific solid solubility were obtained. In Ru_1−xTi_xO₂ solid solution, solute (and solvent) atoms preferentially arrange along the [110] direction, and tend to occupy the nearest sites of identical atoms, to arrange the symmetric ordered substitution configurations. Using the subregular solution model, the mixing enthalpy can be represented by the following expression: . The calculated phase diagram is consistent with the experimental results. Thus, the calculated results in this article are reliable and can provide more meaningful information. In the cases of Ru-rich solid solutions, the metastable phase exists in the range of x < 0.27; while in the cases of Ti-rich solid solutions, the metastable phase exists in the range of x > 0.81. Interestingly, the electron density of Ru_1−xTi_xO₂ solid solutions at Fermi level has a stronger dependence on the Ru composition, which intrinsically influences its electronic structure and optical properties. According to the basic application principle, Ru_1−xTi_xO₂ solid solutions with lower (x < 0.27) and higher (x > 0.81) solid solubility could act as suitable candidate for the applications in field electrochemistry and photocatalysis.     

Chemical dynamics at surfaces

The current status of molecular dynamics simulations of chemical processes at surfaces is assessed. Limitations of the method are discussed, and recent progress towards overcoming the limitations is described. The reliability and depth of understanding achievable through interplay between simulation and experiment is illustrated by a simple example, the trapping of Ar on a Pt(111) crystal surface. The prognosis for extending these techniques to chemically reacting systems in real environments is addressed.     

《第一次的亲密接触》变异修辞分析

蔡智恒的语言具有浓厚的变异修辞特点,而《第一次的亲密接触》更是用口语对话的形式将这种特点发挥到淋漓尽致。其变异修辞在语音层面上表现为谐音变异;词汇层面主要表现为词语分拆、抽换语素、曲解语义、语义偏离、语体变异、色彩变异、语域变异、超常组词、方言夹用、简单符号变异;语法层面上表现为超常搭配、词类活用。     

基于“反馈+前馈”教学理念的“自动控制原理”教学改革

针对《自动控制原理》课程的特点,总结了课程的"3132"知识体系,提出了"反馈+前馈"教学理念。强调教学改革可以根据该知识体系优化教学内容;多种教学方法并用,注重学生的学习效果;同时加强实践环节,注重工程素养的培育。     

浅谈生态水利工程建设

随着经济社会的不断发展,环境问题日益突出,在进行水利工程建设时必须正确处理好工程建设与环境保护的关系,在此情形下生态水利工程建设应运而生。文中通过介绍生态水利工程的基本概念,分析了生态水利工程对环境的影响,在此基础上提出了进行生态水利工程建设时所应遵循的几个原则。