新型有机超导体–金属掺杂稠环芳烃化合物的电子结构和磁性

项目名称： 新型有机超导体–金属掺杂稠环芳烃化合物的电子结构和磁性

项目编号： No.U1204108

项目类型： 联合基金项目

立项/批准年度： 2013

项目学科： 物理学I

项目作者： 闫循旺

作者单位： 安阳师范学院

项目金额： 32万元

中文摘要： 正常态的电子结构和磁性是研究超导配对机制的前提和基础。对于新发现的金属掺杂芳烃超导体，目前其晶体结构存在争议，基态磁性尚未明确，所以确定金属掺杂芳烃材料的晶体结构、基态磁性、电子结构已成为当前亟待解决的问题。本项目以钾、钙掺杂的苉和菲晶体为代表材料，借助电子结构模拟和理论分析等方法研究如下内容：采用不同的结构优化方案，并通过模拟其X射线衍射谱和Raman谱确定晶体结构；探明掺杂分子晶体的局域磁矩分布、局域磁矩形成机制和基态磁性；解释掺入钾后晶格常数和局域磁矩的反常变化；考察掺杂浓度、不同金属掺杂、外加压力、氮原子取代CH基团等因素对电子结构的影响，筛选出与超导电性有关的电子结构和磁性的关键特征。通过本项目的研究，可阐明该类超导材料正常态的电子结构和磁性，为进一步揭示其超导配对机理提供重要的科学依据。

中文关键词： 有机超导体；芳香烃；电子结构；晶体结构；碱金属掺杂

英文摘要： The electronic structure and magnetic properties of superconductor in normal state are the basis to investigate the mechanism of superconductivity. For the metal-intercalated aromatic superconductor discovered recently, there are some controversies about the crystal structure of these materials between theoretical simulation and experiment measurement, as well as different theoretical results. No theoretical research is involved to study the distribution of local moments over the aromatic molecule, the formation of local moment and other magnetic properties. So, the crucial problem to be solved presently is to determine the reasonable crystal structure, electronic structure and magnetic properties in the ground state. We select the K or Ca intercalated phenanthrene and picene molecular crystals as the representative compounds and adopt the electronic structure simulation method based on the density function theory in this project, and the mainly researching contents are showed as below: to optimize the structure of K or Ca intercalated phenanthrene and picene molecular crystals, and check the structure through the simulation of X-ray diffraction pattern and Raman spectra; to clarify the distribution of local moments over the aromatic molecule and the formation mechanism of local moment; to explain the reason of

英文关键词： organic superconductor；aromatic hydrocarbons；electronic structure；crystal structure；alkali metal doping