Theoretical determination of the structures of CaSiO3 perovskites.
Theoretical determination of the structures of CaSiO3 perovskites.
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DOI：
10.1107/s0108768106035762
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发表时间：
2006-12
期刊：
影响因子：
--
通讯作者：
R. Caracas;R. Wentzcovitch
中科院分区：
文献类型：
--
作者：
R. Caracas;R. Wentzcovitch
利用密度泛函理论确定了CaSiO3钙钛矿可能的晶体结构及其在压力下的演化。理想的立方钙钛矿被认为是研究几种可能的低对称畸变结构的起点。确定了所有结构的理论晶格参数和原子坐标，并结合实验数据对结果进行了讨论。
Density functional theory is used to determine the possible crystal structure of the CaSiO3 perovskites and their evolution under pressure. The ideal cubic perovskite is considered as a starting point for studying several possible lower-symmetry distorted structures. The theoretical lattice parameters and the atomic coordinates for all the structures are determined, and the results are discussed with respect to experimental data.