掺杂SrFeO₂电子结构和磁性质的第一性原理研究

First-Principle Study of Electronic Structure and Magnetism of Doped SrFeO₂

摘要: 基于第一性原理方法，我们研究了载流子掺杂对SrFeO₂电子结构和磁性质的影响。计算结果表明电子掺杂的SrFeO₂磁结构为G类反铁磁，而空穴掺杂可以使体系由G类反铁磁序转变为A类反铁磁序。我们发现空穴的引入导致Fe离子 轨道电子部分占据，从而驱动了层内Fe离子之间从反铁磁耦合转变为铁磁耦合。我们进一步利用La和K元素对SrFeO₂中Sr元素替换，计算结果与电子掺杂和空穴掺杂吻合。

Abstract: Based on first-principle density-functional theory, we have studied carrier doping on the elec-tronic and magnetic structures of SrFeO₂. It was revealed that G-type antiferromagnetic (AFM) ordering could be preserved in the electron doped systems. However, for the hole doped systems, there is a magnetic transition from G-type AFM ordering to A-type AFM one at −0.075 e/f.u. The partially occupied orbital at Fe site is found to favor the intra-plane ferromagnetic coupling. When Sr is further replaced by La and K, similar results are found for the electron doping and hole doping, respectively.