Alkaline-earth doped effect on oxygen vacancy migration in monoclinic lanthanum germanate: First-principles calculation

Tran P.T. Linh, M. Sakaue, M. Alaydrus, Triati D.K. Wungu, Susan M. Aspera, H. Kasai, Tatsumi Ishihara

Research output: Contribution to journalArticle

Abstract

First-principles calculations were performed to evaluate the effects of alkaline-earth (M = Ba, Sr, Ca) doped monoclinic La2GeO5 on oxygen ion conduction. Electronic densities of states of the doped systems La1.75M0.25GeO4.75 showed insulating majority and semiconducting minority spin states while both the perfect La 2GeO5 and oxygen-deficient La2GeO 4.75 systems are electronically insulating. Oxygen vacancy formation energies decreased significantly in doped systems. We determined the activation barrier by performing climbing image nudged elastic band calculations. The similarity in ionic radii causes the lowest activation barrier in Ca-doped case, which is in agreement with an experiment. Consequently, Ca is the most favorable dopant to La site in La2GeO5.

Original languageEnglish
Pages (from-to)1077-1083
Number of pages7
JournalECS Transactions
Volume57
Issue number1
DOIs
Publication statusPublished - Jan 1 2013

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Oxygen vacancies
Lanthanum
Earth (planet)
Chemical activation
Electronic density of states
Oxygen
Doping (additives)
Ions
Experiments

All Science Journal Classification (ASJC) codes

  • Engineering(all)

Cite this

Alkaline-earth doped effect on oxygen vacancy migration in monoclinic lanthanum germanate : First-principles calculation. / Linh, Tran P.T.; Sakaue, M.; Alaydrus, M.; Wungu, Triati D.K.; Aspera, Susan M.; Kasai, H.; Ishihara, Tatsumi.

In: ECS Transactions, Vol. 57, No. 1, 01.01.2013, p. 1077-1083.

Research output: Contribution to journalArticle

Linh, Tran P.T. ; Sakaue, M. ; Alaydrus, M. ; Wungu, Triati D.K. ; Aspera, Susan M. ; Kasai, H. ; Ishihara, Tatsumi. / Alkaline-earth doped effect on oxygen vacancy migration in monoclinic lanthanum germanate : First-principles calculation. In: ECS Transactions. 2013 ; Vol. 57, No. 1. pp. 1077-1083.
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AU - Kasai, H.

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