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

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number084702
JournalJournal of the Physical Society of Japan
Volume82
Issue number8
DOIs
Publication statusPublished - Aug 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)

Cite this

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.

In: Journal of the Physical Society of Japan, Vol. 82, No. 8, 084702, 01.08.2013.

Research output: Contribution to journalArticle

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, vol. 82, no. 8, 084702. https://doi.org/10.7566/JPSJ.82.084702
Linh TPT, Sakaue M, Alaydrus M, Wungu TDK, Aspera SM, Kasai H et al. Electronic and oxygen migration properties of monoclinic La 2GeO5-δ. Journal of the Physical Society of Japan. 2013 Aug 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. In: Journal of the Physical Society of Japan. 2013 ; Vol. 82, No. 8.
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