中文摘要：

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.

英文摘要：

The Ca ion distribution in La1-xCaxMnO3（x≤1/3） has been studied using atomistic simulation.It is found that at low temperatures the doped Ca ions tend to be distributed in clusters with a size of about 6—19.The stability of the clusters at high pressure and elevated temperature has also been studied,and the calculation results show that the Ca clusters are stable at 3 GPa and 120 K.This chemical phase separation may be one of the causes of the structure and electronic/magnetic inhomogeneity in La1-xCaxMnO3 found in experiments.