Ab Initio Study of Ferromagnetism Induced by Electronic Hole Localization in Al-Doped alpha-SiO2
Ab Initio Study of Ferromagnetism Induced by Electronic Hole Localization in Al-Doped alpha-SiO2
复制标题
掺铝 α-SiO2 中电子空穴局域化诱导铁磁性的从头算研究
DOI：
10.1021/acs.jpcc.7b06680
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发表时间：
2017
影响因子：
3.7
通讯作者：
Zhang Feng-Shou
中科院分区：
文献类型：
--
作者：
Mao Fei;Gao Cong-Zhang;Wang Feng;Zhang Chao;Zhang Feng-Shou
采用从头算密度泛函方法研究了Al在α-SiO2中的晶格和电子结构.对于不同的电荷状态和掺杂浓度的Al离子，我们的研究结果表明，强烈的本地化的O 2 p导出的空穴态产生的局部磁矩的能隙中，这是预测有一个铁磁有序由于电子空穴和扭曲的晶格之间的强相互作用。我们的从头计算首次阐明了Al掺杂α-SiO2的顺磁性来源于p-p铁磁耦合，Al掺杂的作用是介导电子空穴局域的O离子之间的短程铁磁耦合.我们的研究结果对实验观察到的Al掺杂α-SiO2的顺磁性有了进一步的科学理解，并为在未来的实验中实现Al掺杂α-SiO2的高温铁磁性铺平了道路。
We study the lattice and electronic structure of substitutional Al in α-SiO2based on the ab initio density functional method. For various charge states and doping concentrations of Al ions, our results show that the strongly localized O 2p derived hole states are created in the energy gap with local magnetic moments, which are predicted to have a ferromagnetic order due to the strong interaction between the electronic holes and the distorted lattice. Our ab initio calculations clarify for the first time that the paramagnetism observed in Al-doped α-SiO2originates from p–p ferromagnetic coupling, and the role of Al dopants is to mediate the short-range ferromagnetic coupling between the O ions on which the electronic holes are localized. Our results present an improved scientific understanding of the experimentally observed paramagnetism in Al-doped α-SiO2, and pave the way toward the realization of high-temperature ferromagnetism in Al-doped α-SiO2in the future experiments.