芳香碳氢化合物的晶体和电子结构及超导等物性的理论研究

项目名称： 芳香碳氢化合物的晶体和电子结构及超导等物性的理论研究

项目编号： No.11274335

项目类型： 面上项目

立项/批准年度： 2013

项目学科： 数理科学和化学

项目作者： 钟国华

作者单位： 中国科学院深圳先进技术研究院

项目金额： 75万元

中文摘要： 2010年日本的研究小组发现碱金属掺杂的苉具有Tc～18K左右的超导转变温度，这为我们开启了一扇稠环芳香烃碳氢化合物超导家族研究的大门。研究发现Tc强烈地依赖于体系中的苯环数和苯环的空间构型，所以期待在这类有机体系中获得新的高温超导材料。 在本项目中，我们将利用第一性原理的投影缀加波和全势线性缀加平面波方法，结合密度泛函微扰理论，采用LDA、LDA+U和杂化泛函等不同的交换关联能近似，研究碱金属、碱土金属和正三价铝镓等金属掺杂的芳香烃碳氢化合物及其超导电性。(1)研究掺杂后的晶体结构和稳定性，揭示掺杂浓度与体系稳定性和超导电性的依赖关系；(2)研究不同交换关联能近似下的电子结构和磁性特征，探讨掺杂体系中的电子关联和磁涨落强度以及可能的磁与超导的竞争；(3)研究金属化的掺杂体系的电子结构、声子谱和电-声相互作用，寻找新的高温超导体，探索金属掺杂对超导的贡献，并进一步揭示超导机理。

中文关键词： 芳香碳氢化合物；有机超导体；苯；电子关联；电声子耦合

英文摘要： A door of the reseach on the superconductor family of fused ring aromatic hydrocarbons is being opened to us, since the superconductivity of Tc~18K in alkali metals doped picene was observed by the researchers from Japan in 2010. The Tc ？dependent on the number and distribution of benzene rings, hence, it is hopeful for obtaining the higher superconducting transition temperature in this materials. Therefore, in this propose, employing these methods of projector augmented wave and full-potential linearized augmented plane-wave within the first-principles, conbining with the density functional perturbation theory, and adopting various exchange-correlation functionals of LDA, LDA+U, and hybrid functional, we plane to study the fused ring aromatic hydrocarbons doped by alkali, alkaline earth ,and +3 valent Al/Ga metals as well as their superconductivity.(1) By studying the doped crystal configurations and stabilities, we are to reveal the realtion between the doping concentration and systemic stability as well superconductivity.(2)By studying the characteristics of electronic structures and magnetism based on different exchange-correlation functional approximations, we are to explore the extents of electronic correlations and magnetic fluctuations as well as the possibly competition between superconductivity and ma

英文关键词： Aromatic hydrocarbons；Organic superconductors；Benzene；Electronic correlations；Electron-phonon coupling