First-principles calculation on oxygen ion migration in alkaline-earth doped La2GeO5

Tran Phan Thuy Linh, Mamoru Sakaue, Susan Meñez Aspera, Musa Alaydrus, Triati Dewi Kencana Wungu, Nguyen Hoang Linh, Hideaki Kasai, Takahiro Mohri, Tatsumi Ishihara

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By using first-principles calculations based on the density functional theory, we investigated the doping effects of alkaline-earth metals (Ba, Sr and Ca) in monoclinic lanthanum germanate La2GeO5 on its oxygen ion conduction. Although the lattice parameters of the doped systems changed due to the ionic radii mismatch, the crystal structures remained monoclinic. The contribution of each atomic orbital to electronic densities of states was evaluated from the partial densities of states and partial charge densities. It was confirmed that the materials behaved as ionic crystals comprising of cations of La and dopants and anions of oxygen and covalently formed GeO4. The doping effect on the activation barrier for oxygen hopping to the most stable oxygen vacancy site was investigated by the climbing-image nudged elastic band method. By tracing the charge density change during the hopping, it was confirmed that the oxygen motion is governed by covalent interactions. The obtained activation barriers showed excellent quantitative agreements with an experiment for the Ca- And Sr-doped systems in low temperatures as well as the qualitative trend, including the Ba-doped system.

元の言語英語
記事番号255503
ジャーナルJournal of Physics Condensed Matter
26
発行部数25
DOI
出版物ステータス出版済み - 1 1 2014

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

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    Linh, T. P. T., Sakaue, M., Aspera, S. M., Alaydrus, M., Wungu, T. D. K., Linh, N. H., Kasai, H., Mohri, T., & Ishihara, T. (2014). First-principles calculation on oxygen ion migration in alkaline-earth doped La2GeO5. Journal of Physics Condensed Matter, 26(25), [255503]. https://doi.org/10.1088/0953-8984/26/25/255503