掺杂铁基高温超导材的电子结构研究.doc

掺杂铁基高温超导材料的电子结构研究 摘要 本文采用基于第一性原理的赝势平面波方法对新型铁基超导材料进行计算，所用软件为Material Studio中的CASTEP模块。首先建立新型铁基超导材料LaOFeAs的原胞，并采用虚晶近似的方法在O位置掺杂不同浓度的F得到相应的原胞。在对原胞进行几何结构优化的基础上，计算并分析了母体材料以及不同浓度F掺杂的LaOFeAs的晶体结构和电子结构。计算结果表明：掺杂后体系的总能量整体上逐渐减小，费米面处表现为复杂的电子与空穴共存的现象，费米面处的态密度主要来源于Fe的d电子和As的p电子的贡献，F掺杂后的晶体结构更加稳定,并且费米面处的态密度明显减小，在理论上有利于实现超导电性。 关键词：第一性原理，新型铁基高温超导体，晶体结构，能带结构，态密度 Research on mixed iron-base high temperature superconductivity materials of electronic structure Abstract By using the pseudo-potential plane-wave methods based on the first principle theory, we calculated the new iron-based superconducting materials, and the software we used to calculate is CASTEP module of Material Studio. Firstly, we established the primitive cell of the new iron-based superconducting materials LaOFeAs, and adapted the virtual crystal approximate method to obtain the accordingly primitive cells by mixing different concentration of F. After optimizing the geometrical structures of primitive cells, the crystal structures and electronic structures of LaOFeAs which were mixed with different concentration of F were calculated and analyzed. The results show that the total energy of these systems decrease gradually after mixing, and the complicate electron survives with hole near the Fermi surface, and the density of states near the Fermi surface is mainly composed of d electrons of Fe and p electrons of As. In addition, the crystal structures become more stable after mixing with F, and the density of states near the Fermi surface obviously decrease, which is beneficial to the realization of superconductivity in theory. Keywords: First principle, New iron-based high temperature superconductivity, Crystal structure, Band structure, Density of states 目 录 摘要 I Abstract II 引言 1 第一章 绪论 2 1.1本文的研究背景 2 1.2超导电性的基本特征 3 1.2.1零电阻效应 3 1.2.2 迈斯纳效应 4 1.2.3 超导体临界参数 4 1.2.4 同位素效应 4 1.3 新型铁基高温超导体的研究 4 1.4 本文主要研究内容 6 第二章 理论基础 8 2.1密度泛函理论 8 2.1.1 玻恩-奥本海默绝热近似 8 2.1.2 哈特利-福克近似 8 2.1.3 Hohenberg-Kohn定理 8 2.1.4