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

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 PrinciplesSrFeO2 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 (2016) 掺杂SrFeO2电子结构和磁性质的第一性原理研究。 应用物理, 6, 119-125. doi: 10.12677/APP.2016.66017

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