無限層化合物ACuO<sub>2</sub> (A=Sr, Ca) の分子動力学シミュレーション

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  • A Molecular Dynamics Simulation of An Infinite-Layer Compound ACuO<sub>2</sub> (A=Sr, Ca)
  • ムゲンソウ カゴウブツ ACuO2 A Sr Ca ノ ブンシ ドウリキガク

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The stability of an infinite-layer compound ACuO2 (A=Sr, Ca) at high temperature was studied by molecular dynamics simulation. For SrCuO2 the infinite-layer structure was well reproduced at 300K. However inspection of the simulated structure revealed that oxygen ions displaced from initially planar CuO2 layer to the c-direction by ±19 pm alternatively. This structure was stable up to 1200K and transformed to an amorphous phase above 1300K. For CaCuO2 the infinite-layer structure was unstable even at 300K. Simulations in which cation in A site was substituted revealed that large cation in A site is responsible for the stabilization of the structure, consistent with the experimental results.

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