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中文摘要：
采用密度泛函理论对立方相SrZrO3的晶格动力学进行了研究。计算结果表明，最不稳定的R2，软模的冻结导致体系进入反铁畸变四方结构（Id/mcm），计算结果与实验一致。原子间力常数计算结果表明，Sr-O原子对之间的长程特性对体系的结构不稳定性负责。
英文摘要：
The lattice dynamics of cubic SrZrO3 were investigated by density functional theory calculations. The computational results indicate that the condensation of the most unstable R25 soft mode results in the antiferrodistorrive tetragonal structure, being consistent with experiments. The results from Interatomic Force Constants （IFCs） suggest that the long - range characteristic of the Sr - O atomic pair is responsible for the structural instabilities.
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