Electronic and Oxygen Migration Properties of Monoclinic La

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概要

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• We investigated the electronic and oxygen migration properties of monoclinic lanthanum germanate La<inf>2</inf>GeO<inf>5-\delta</inf>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<inf>2</inf>GeO<inf>4.75</inf>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.

• 2013-08-15

著者

• SAKAUE Mamoru

  Department of Applied Physics, Osaka University

• Kasai Hideaki

  Department Of Applied Physics Faculty Of Engineering Osaka University

• Wungu Triati

  Department of Precision Science and Technology and Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan

• Aspera Susan

  Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan

• Alaydrus Musa

  Department of Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan

• Linh Tran

  Department of Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan

• Mohri Takahiro

  Product Technology Development Center, Konica Minolta Technology Center, Inc., Takatsuki, Osaka 569-8503, Japan

• Ishihara Tatsumi

  International Institute for Carbon-Neutral Energy Research, Kyushu University, Fukuoka 819-0395, Japan

• Wungu Triati

  Department of Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan

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