| 摘要: |
| 基于第一性原理的密度泛函理论(DFT)，采用全势线性增强平面波结合改进的局域轨道方法(APW+lo)和一般梯度近似(GGA)，对122型铁基超导体系的AeT2Pn2化合的结构、能量、磁矩、电子能带和电子态密度进行了计算和分析.研究AeT2Pn2体系的超导温度同晶格中的键长，键角，磁性，电子能带和电子态密度之间的关系，从这类体系的晶格结构层面给出了对提高超导温度有利的几个因素.结果表明，相对于122型的其他体系具体而言，BaFe2As2系列材料的超导温度相对较高. |
| 关键词: 晶格结构 密度泛函理论 铁基超导材料 超导临界温度 |
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| 基金项目:国家自然科学基金资助项目（11247295）；中央高校基本科研业务费资助项目（SWJTU12CX019） |
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| Study on crystal structure of 122-type Fe-based superconductor |
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| Abstract: |
| Based on the density functional theory, using full-potential linearized augmented plane wave and improved local orbital and GGA method, the structures, energies, magnetism, electronic bands, and densities of states of the superconductivity 122 type AeT2Pn2 compounds were calculated and analyzed. The superconducting transition temperature (TC) of AeT2Pn2 was analyzed with the bond lengths, bond angles, magnetism, electronic bands, and densities of states.The favorable factors to heighten TC for 122-type Fe-based superconductor was given.The results showed that ［Fe2As2］ black series have the strongest spin-polarized magnetism, most stable antiferromagnetic structure, obvious splitting of spin-up and down bands at Fermi level, and canonical tetrahedral FeAs4, and the TC relatively higher than ［Ni2As2］and［Fe2P2］ series. |
| Key words: lattice density functional theory Fe based superconductor superconduction critical temperature |
