2007年11月25日
811 Shell modelに基づくPbTiO_3の原子間ポテンシャルの開発(OS08.電子・原子・マルチシミュレーションに基づく材料特性評価(3))
計算力学講演会講演論文集
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- ,
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- 巻
- 2007
- 号
- 20
- 開始ページ
- 263
- 終了ページ
- 264
- 記述言語
- 日本語
- 掲載種別
- 出版者・発行元
- 一般社団法人日本機械学会
Efficient interatomic potential for PbTiO_3 crystals, which are intensively applied to ferroelectric devices, is required for the atomic-scale study of mechanical and electronic behavior of the materials. In this study, we develop parameters of empirical shell-model potential functions for the equilibrium lattice parameters, elastic constants, Born effective charges and phonon dispersion relations of both cubic and tetragonal PbTiO_3 by fitting to ab initio results using the Newton-Raphson method. The optimized potential for PbTiO_3 reproduces the structures, elastic properties and phonon dispersion relations in good accuracy, whereas Born effective charges are poorly reproduced.
- リンク情報
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- CiNii Articles
- http://ci.nii.ac.jp/naid/110007084058
- CiNii Books
- http://ci.nii.ac.jp/ncid/AA1190257X
- ID情報
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- ISSN : 1348-026X
- CiNii Articles ID : 110007084058
- CiNii Books ID : AA1190257X