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运用原子模拟技术考察了La1-xCaxMnO3(x≤1/3)中Ca的分布,发现低温下掺杂的Ca离子倾向于团簇化分布,形成纳米尺度的团簇.对加压和温度下团簇的稳定性也进行了研究,发现这种团簇在3 GPa和120 K下是稳定的.这种化学相分离可能是造成La1-xCaxMnO3中结构和电磁性质不均匀的原因之一.
The distribution of Ca in La1-xCaxMnO3 (x≤1 / 3) was investigated by atomic simulation. It was found that Ca ions doped at low temperature tend to cluster and form nanoclusters. The stability of the clusters has also been studied and found to be stable at 3 GPa and 120 K. This chemical phase separation may be responsible for the structural and electromagnetic heterogeneity in La1-xCaxMnO3.