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

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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 2013

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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