機能性酸化物材料の設計・合成・構造物性評価・電子構造解析:新規Aサイト秩序型ペロブスカイト酸化物

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タイトル別名
  • Material Design, Synthesis, Measurements of Structural and Physical Properties, and Electronic Structure Calculation of New Functional Oxides: Novel A-site Ordered Perovskite Structure Oxides
  • キノウセイ サンカブツ ザイリョウ ノ セッケイ ゴウセイ コウゾウ ブッセイ ヒョウカ デンシ コウゾウ カイセキ シンキ Aサイト チツジョガタ ペロブスカイト サンカブツ

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抄録

We evaluated structural stabilities for A-site-ordered perovskites using the computer program "SPuDS", and succeeded in synthesizing designed AMn3Al4O12 (A=Y, Dy) under high-pressure and high-temperature conditions. Bond Valence Sum calculations with the refined structural parameters revealed that the compounds are represented as ionic A3+Mn3+3Al3+4O2-12. Mn3+ ions at the A' site produce high-spin magnetic moments and they align antiferromagnetically. The A-site Dy spins, on the other hand, behave paramagnetically and show no correlation with the A'-site Mn spins. The antiferromagnetism of the A'-site Mn spins is caused by the nearest neighboring Mn-Mn direct exchange interaction.

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