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
DOI: 10.12677/APP.2016.66017, PDF,   
作者: 蔡 瑞, 蔡田怡, 雎 胜*：苏州大学物理与光电•能源学部，江苏 苏州；路海双*：常熟理工学院物理与电子工程学院江苏先进功能材料实验室，江苏 常熟
关键词: 第一性原理；SrFeO2；载流子掺杂；First Principles；SrFeO2； Carrier Doping
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.
文章引用：蔡瑞, 路海双, 蔡田怡, 雎胜. 掺杂SrFeO2电子结构和磁性质的第一性原理研究[J]. 应用物理, 2016, 6(6): 119-125. https://dx.doi.org/10.12677/APP.2016.66017

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