Stabilizing intrinsic defects in SnO${}_2$

Abstract

TThe magnetism and electronic structure of Li-doped SnO${}_2$ are investigated using first-principles LDA/LDA$+U$ calculations. We find that Li induces magnetism in SnO${}_2$ when doped at the Sn site but becomes non-magnetic when doped at the O and interstitial sites. The calculated formation energies show that Li prefers the Sn site as compared with the O site, in agreement with previous experimental works. The interaction of Li with native defects (Sn V${}_{\mathrm{Sn}}$ and O V${}_{\mathrm{O}}$ vacancies) is also studied, and we find that Li not only behaves as a spin polarizer, but also a vacancy stabilizer, i.e. Li significantly reduces the defect formation energies of the native defects and helps the stabilization of magnetic oxygen vacancies. The electronic densities of states reveals that these systems, where the Fermi level touches the conduction (valence) band, are non-magnetic (magnetic).cancies. The electronic densities of states reveal that those systems, where the Fermi levels touch the conduction (valence) band, are non-magnetic (magnetic).

Phys. Rev. B (2013), Accepted

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• Nitrogen-induced Ferromagnetism in BaO
• Influence of native defects on magneto-optoelectronic properties of $\alpha$-MoO${}_3$
• Spin-polarized surface state in Li-doped SnO${}_2$(001)
• Defects-driven magnetism in bulk $\alpha$-Li${}_3$N
• Non-magnetic doping induced magnetism in Li doped SnO2 nanoparticles