Electronic and Oxygen Migration Properties of Monoclinic La2GeO5-δ

Autor:	Takahiro Mohri, Musa Alaydrus, Hideaki Kasai, Mamoru Sakaue, Triati Dewi Kencana Wungu, Tatsumi Ishihara, Tran Phan Thuy Linh, Susan Meñez Aspera
Rok vydání:	2013
Předmět:	Partial charge Materials science Atomic orbital Perfect crystal Band gap Fast ion conductor General Physics and Astronomy Density functional theory Germanate Molecular physics Monoclinic crystal system
Zdroj:	Journal of the Physical Society of Japan. 82:084702
ISSN:	1347-4073 0031-9015
DOI:	10.7566/jpsj.82.084702
Popis:	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.
Databáze:	OpenAIRE
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