CuFeSb电子结构和磁性的第一性原理研究

摘要

利用基于密度泛函理论的第一性原理对层状铁磷族化合物CuFeSb的晶体结构、电子结构和磁性进行了研究。计算结果表明：不同于其他的铁基超导体，CuFeSb呈现金属性铁磁序。通过对Fe原子的d轨道进行深入分析，发现其d轨道的局域性相对减弱，巡游性增强。并发现其平面内Fe原子的相互作用较强，其金属性铁磁序与平面内Fe原子的相互作用增强有关。%The crystal structure, electronic structure and magnetic properties of CuFeSb have been studied in de⁃tail by means of first-principle calculations. In contrast with the metallic antiferromagnetic (AFM) or supercon⁃ducting state of iron pnictides and chalcogenides under current studies, CuFeSb exhibits a metallic, ferromagnet⁃ic (FM) state. By analyzing the d orbits of Fe, the authors of this paper find that its localization relatively de⁃creases. The interactions among planar Fe atoms are stronger and it is related with the metallic, ferromagnetic state of CuFeSb.