第一原理計算によるペロブスカイト型非酸化物 ABX<sub><font size="-1">3</font></sub> (X = F, Cl, S) の構造・機能評価
書誌事項
- タイトル別名
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- First-Principles Study on Crystal Structure and Material Properties of Perovskite Nonoxides ABX<sub><font size="-1">3</font></sub> (X = F, Cl, S)
- 第一原理計算によるペロブスカイト型非酸化物ABX₃(X=F,Cl,S)の構造・機能評価
- ダイイチ ゲンリ ケイサン ニ ヨル ペロブスカイトガタ ヒサンカブツ ABX ₃(X=F,Cl,S)ノ コウゾウ ・ キノウ ヒョウカ
- First-Principles Study on Crystal Structure and Material Properties of Perovskite Nonoxides ABX3 (X = F, Cl, S)
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説明
This study is concerned with the systematic investigation on crystal structures and material properties of perovskite nonoxides ABX3 to discover novel lead-free piezoelectric materials. Biocompatible elements were applied to A and B, meanwhile halogen elements (F and Cl) and chalcogen element (S) were introduced into X. Firstly the combinations of constituent elements were specified with consideration for geometric and electric equilibrium conditions. Then the stable cubic structure was evaluated through first-principles calculations based on the pseudo-potential, linear augmented plane-wave method within the local density approximation (LDA). Next the band structure was estimated to differentiate conductors and insulators and the phonon were analyzed to identify the soft mode, which induce a structural phase transition to non-centrosymmetric crystal structures, according to the eigenfrequency and eigenvector. Focusing on perovskite nonoxides with tetragonal structure, we compared their spontaneous polarization and piezoelectric stress constant and discussed the possibility for the advent of novel piezoelectric materials.
収録刊行物
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- 材料
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材料 61 (9), 750-755, 2012
公益社団法人 日本材料学会
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詳細情報 詳細情報について
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- CRID
- 1390001205445948800
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- NII論文ID
- 130002084922
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- NII書誌ID
- AN00096175
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- COI
- 1:CAS:528:DC%2BC38Xhs1Sqt7rM
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- ISSN
- 18807488
- 05145163
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- NDL書誌ID
- 024008804
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- 本文言語コード
- ja
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- 資料種別
- journal article
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- データソース種別
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- JaLC
- NDLサーチ
- Crossref
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- KAKEN
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- 抄録ライセンスフラグ
- 使用不可
