Electronic and oxygen migration properties of monoclinic La 2GeO5-δ

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

研究成果: ジャーナルへの寄稿記事

3 引用 (Scopus)

抄録

We investigated the electronic and oxygen migration properties of monoclinic lanthanum germanate La2GeO5-δ by first-principles calculation based on the density functional theory. Based on analysis of the electronic density of states, it was confirmed that an oxygen-deficient crystal with a composition of La2GeO4:75 retains the insulating property with a band gap of 3.519 eV as well as the perfect crystal with a gap of 4.044 eV. The contribution of each atomic orbital to electronic densities of states was evaluated from the partial densities of states and partial charge distribution of a defect-originated state. By using climbing image nudged elastic band method, we obtained the activation barrier for oxygen hopping between nearest-neighbor sites and this value was comparable with experimental one.

元の言語英語
記事番号084702
ジャーナルjournal of the physical society of japan
82
発行部数8
DOI
出版物ステータス出版済み - 8 1 2013

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oxygen
electronics
lanthanum
charge distribution
crystals
activation
density functional theory
orbitals
defects

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

これを引用

Linh, T. P. T., Sakaue, M., Alaydrus, M., Wungu, T. D. K., Aspera, S. M., Kasai, H., ... Ishihara, T. (2013). Electronic and oxygen migration properties of monoclinic La 2GeO5-δ. journal of the physical society of japan, 82(8), [084702]. https://doi.org/10.7566/JPSJ.82.084702

Electronic and oxygen migration properties of monoclinic La 2GeO5-δ. / Linh, Tran Phan Thuy; Sakaue, Mamoru; Alaydrus, Musa; Wungu, Triati Dewi Kencana; Aspera, Susan Meñez; Kasai, Hideaki; Mohri, Takahiro; Ishihara, Tatsumi.

:: journal of the physical society of japan, 巻 82, 番号 8, 084702, 01.08.2013.

研究成果: ジャーナルへの寄稿記事

Linh, TPT, Sakaue, M, Alaydrus, M, Wungu, TDK, Aspera, SM, Kasai, H, Mohri, T & Ishihara, T 2013, 'Electronic and oxygen migration properties of monoclinic La 2GeO5-δ', journal of the physical society of japan, 巻. 82, 番号 8, 084702. https://doi.org/10.7566/JPSJ.82.084702
Linh TPT, Sakaue M, Alaydrus M, Wungu TDK, Aspera SM, Kasai H その他. Electronic and oxygen migration properties of monoclinic La 2GeO5-δ. journal of the physical society of japan. 2013 8 1;82(8). 084702. https://doi.org/10.7566/JPSJ.82.084702
Linh, Tran Phan Thuy ; Sakaue, Mamoru ; Alaydrus, Musa ; Wungu, Triati Dewi Kencana ; Aspera, Susan Meñez ; Kasai, Hideaki ; Mohri, Takahiro ; Ishihara, Tatsumi. / Electronic and oxygen migration properties of monoclinic La 2GeO5-δ. :: journal of the physical society of japan. 2013 ; 巻 82, 番号 8.
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AU - Kasai, Hideaki

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