Electronic and Oxygen Migration Properties of Monoclinic La2GeO5-\delta

We investigated the electronic and oxygen migration properties of monoclinic lanthanum germanate La 2 GeO 5-\delta 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 c...

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Bibliographic Details
Published in:Journal of the Physical Society of Japan 2013-08, Vol.82 (8), p.084702-084702-4
Main Authors: Linh, Tran Phan Thuy, Sakaue, Mamoru, Alaydrus, Musa, Wungu, Triati Dewi Kencana, Aspera, Susan Meñez, Kasai, Hideaki, Mohri, Takahiro, Ishihara, Tatsumi
Format: Article
Language:English
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Summary:We investigated the electronic and oxygen migration properties of monoclinic lanthanum germanate La 2 GeO 5-\delta 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 La 2 GeO 4.75 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.
ISSN:0031-9015
1347-4073
DOI:10.7566/JPSJ.82.084702