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Tassel, C., Watanabe, T., Tsujimoto, Y., Hayashi, N., Kitada, A., Sumida, Y., Yamamoto, T., Kageyama, H., Takano, M. and Yoshimura, K. (2008) Stability of the Infinite Layer Structure with Iron Square Planar Coordination. Journal of the Amercian Chemistry Society, 130, 3764-3765. http://dx.doi.org/10.1021/ja800415d

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  • 标题: 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, 路海双, 蔡田怡, 雎胜

    关键字: 第一性原理, SrFeO2, 载流子掺杂First Principles, SrFeO2, Carrier Doping

    期刊名称: 《Applied Physics》, Vol.6 No.6, 2016-06-29

    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。 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.

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