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; T. Ishihara

doi:10.1149/05701.1077ecst

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, T. Ishihara

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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 La_1.75M_0.25GeO_4.75 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 language	English
Pages (from-to)	1077-1083
Number of pages	7
Journal	ECS Transactions
Volume	57
Issue number	1
DOIs	https://doi.org/10.1149/05701.1077ecst
Publication status	Published - 2013

All Science Journal Classification (ASJC) codes

Engineering(all)

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10.1149/05701.1077ecst

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

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.",

author = "Linh, {Tran P.T.} and M. Sakaue and M. Alaydrus and Wungu, {Triati D.K.} and Aspera, {Susan M.} and H. Kasai and T. Ishihara",

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doi = "10.1149/05701.1077ecst",

language = "English",

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T1 - Alkaline-earth doped effect on oxygen vacancy migration in monoclinic lanthanum germanate

T2 - First-principles calculation

AU - Linh, Tran P.T.

AU - Sakaue, M.

AU - Alaydrus, M.

AU - Wungu, Triati D.K.

AU - Aspera, Susan M.

AU - Kasai, H.

AU - Ishihara, T.

PY - 2013

Y1 - 2013

N2 - 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.

AB - 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.

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

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