LiV2O4: electronic,magnetic structure and heavy-fermion behaviour from first principles

First principles studies based on density functional theory (DFT) calculations within the generalized gradient approximations (GGA) and GGA + U approach using the full-potential, augmented plane wave + local orbitals (APW + lo) method, as implemented in the WIEN2k code, have been used to investigate the structural, electronic and magnetic properties of spinel-structure LiV₂O₄, in particular regarding the heavy fermion (HF) behaviour. The calculations were performed for ferromagnetic, anti-ferromagnetic, and ferrimagnetic configurations using two kinds of magnetic structures (tetragonal and rhombohedral). The GGA results showed that the Fermi energy lies in the V 3d (t_2g) bands with 1.5 electrons per V atom occupying this band, and the V 3d bands are separated by a ～1.9 eV energy gap from the O 2p bands and further split into t_2g and e_g bands with a ～1.0 eV energy gap, which are in good agreement with the photoelectron spectra. The GGA + U method indicates that the ground state of LiV₂O₄ is the tetragonal anti-ferromagnetic configuration with metallic character, and ferromagnetic order character at slightly higher energy, which is consistent with experimental result. The geometric frustration and hybridization between 3d (V) and 2p (O) could induce spin fluctuation and help to explain the instability of specific heat, susceptibility and HF behaviour.     

The heat kernel and Hardy’s theorem on symmetric spaces of noncompact type

For symmetric spaces of noncompact type we prove an analogue of Hardy’s theorem which characterizes the heat kernel in terms of its order of magnitude and that of its Fourier transform.     

Maximum principles for a class of nonlinear second order elliptic differential equations

In this paper we investigate maximum principles for functionals defined on solutions to special partial diff'erential equations of elliptic type, extending results by Payne and Philippin. We apply such maximum principles to investigate one overdetermined problem.     

Theoretical study on the phase stability,elasticity, hardness and electronic structures of Ni–P compounds

A systematic investigation concerned with phase stability, elastic properties, hardness and relevant electronic structure of Ni–P compounds (Ni₃P, Ni₁₂P₅, Ni₂P, Ni₅P₄, NiP, NiP₂ and NiP₃) was carried out using first principles calculations. The calculated results show that the Ni–P compounds have strong hardness, ranging from 7.80–14.54 GPa. Also, the hardness values gradually increase with the P content. Electronic structure analysis shows that the strong Ni–P and part of P–P hybrid orbitals play important roles in the hardness of these compounds. The calculated elastic constants indicated that the Ni₃P, Ni₁₂P₅ and NiP₂ phases are significantly anisotropic, the NiP and Ni₂P exhibit some anisotropy, while the Ni₅P₄ and NiP₃ show a relatively isotropic character. At last, the properties of these Ni–P compounds including lattice constants, thermodynamic stability, elastic constants C_ij, bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν have been calculated.     

基于工程教育认证和泰勒原理的教学设计与实践——以数学建模竞赛培训课程为例

以工程教育认证中的学生产出为导向,依据课程教学的泰勒原理,探讨数学建模竞赛培训课程的系统化教学过程.通过对数学建模竞赛在学生能力培养中的价值与作用、竞赛课程教学目标设计、教学实践、成绩评价4个方面的讨论,试图为工程教育认证进程中如何确定课程目标,合理实施教学活动和优化成绩评价方案提供有效的建议.     

A comparative theoretical study of dipeptide solvation in water

Molecular dynamics studies have been performed on the zwitterionic form of the dipeptide glycine-alanine in water, with focus on the solvation and electrostatic properties using a range of theoretical methods, from purely classical force fields, through mixed quantum mechanical/molecular mechanical simulations, to fully quantum mechanical Car-Parrinello calculations. The results of these studies show that the solvation pattern is similar for all methods used for most atoms in the dipeptide, but can differ substantially for some groups; namely the carboxy and aminoterminii, and the backbone amid NH group. This might have implications in other theoretical studies of peptides and proteins with charged -NH(3) (+) and -CO(2) (-) side chains solvated in water. Hybrid quantum mechanical/molecular mechanical simulations successfully reproduce the solvation patterns from the fully quantum mechanical simulations (PACS numbers: 87.14.Ee, 87.15.Aa, 87.15.He, 71.15.Pd).     

分析动力学中的基本方程与非完整约束

对于受约束的系统, 分析动力学主要基于 d’Almbert-Lagrange 原理、Gauss 原理、Jourdian 原理和Hamilton 原理等, 利用虚位移限制方程, 建立包含乘子的动力学基本方程, 或利用约束嵌入的方式, 降低系统动力学方程的维数。作者系统回顾分析动力学发展历程, 对一些基本概念, 如虚位移、理想约束、Lagrange 乘子与约束力之间的关系等, 给出诠释。     

长江上游流域水文生态系统分区及保护措施

现行的水资源功能分区和水环境功能区划在水资源利用、水环境改善和水生态保护中起到了关键性作用.但对比国际上水环境管理的趋势和先进理念,其功能区划仍存在一些问题.譬如,多以水体现状使用功能为基础进行划分,缺乏水生态系统完整性考虑;也亦未考虑水体区域分异性,难以在水资源和水环境管理中实现因地制宜.本文结合国际先进理念及相关理论,并充分考虑长江上游流域水系的自然特征和生态特征,探讨了流域水文生态系统的概念和基于流域的水文生态系统分区的初步思想,提出基于流域的水文生态系统分区的定义和基本原则,建立了流域水文生态系统的完整性评价及其综合评价指标体系,并明确给出长江上游流域水文生态系统区划的方案.该区划方法充分体现了国外趋势与国内管理要求,同时兼顾流域尺度、协调思想、因地制宜和动态性,从而为长江上游流域水环境管理提供战略层次的科学参考和应用基础研究的技术平台.     

英语词汇教学新探

现代英语词汇教学应遵循五个基本原则，即系统原则，交际原则，化原则，认知原则和情感原则，教师在词汇教学的各个阶段可有效帮助学生习得词汇，最终使学生在获得词汇知识的同时，又获得词汇能力。     

知识产权法与反垄断法冲突的协调

介绍了知识产权法与反垄断法在法律体系中的地位与归属、保护的法益、实施后果等方面的对立性,阐述了协调二者冲突的三种方式,即知识产权法在民法框架内的自我限制——有限保护原则;反垄断法网开一面——适用除外制度;反垄断法中的禁止垄断制度对知识产权滥用的禁止。