Computer simulation of coherent BaZrO3/MgO interfaces

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概要

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• A combination of empirical potential and first-principles modeling techniques is used to probe the structures and energetics of BaZrO3(001)/MgO(001) heterointerfaces in superconducting thin film substrates. The small misfit of ∼0.5% between the component lattices results in a coherent interface of low excess energy and high stability when the BaZrO3 crystal is terminated by a ZrO2 layer. The interface energy is calculated to be about 0.5 J m−2. The stable interface structure consists of O ions in the ZrO2 layer situated above Mg ions, and O ions in the MgO layer adjacent to Zr ions. The band gap at the interface is noticeably less than that of single-crystal BaZrO3, suggesting that it should be possible to design novel semiconducting/optoelectronic oxide materials at the nanoscale using thin film technology.

• 公益社団法人 日本セラミックス協会の論文

著者

• Kuwabara Akihide

  Nanostructures Research Laboratory Japan Fine Ceramics Center

• FISHER Craig

  Nanostructures Research Laboratory, Japan Fine Ceramics Center

• MORIWAKE Hiroki

  Nanostructures Research Laboratory, Japan Fine Ceramics Center

• Moriwake Hiroki

  Nanostructure Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587, Japan

• Kuwabara Akihide

  Nanostructure Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587, Japan

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