Ab Initio Study of Ferromagnetism Induced by Electronic Hole Localization in Al-Doped α‑SiO2

• Published in: Journal of physical chemistry. C Vol. 121; no. 41; pp. 23055 - 23061
• Main Authors: Mao, Fei, Gao, Cong-Zhang, Wang, Feng, Zhang, Chao, Zhang, Feng-Shou
• Format: Journal Article
• Language: English
• Published: American Chemical Society 19.10.2017
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/acs.jpcc.7b06680

We study the lattice and electronic structure of substitutional Al in α-SiO2 based 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-SiO2 originates 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-SiO2 in the future experiments.