Theoretical determination of the structures of CaSiO3 perovskites.
نویسندگان
چکیده
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.
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ورودعنوان ژورنال:
- Acta crystallographica. Section B, Structural science
دوره 62 Pt 6 شماره
صفحات -
تاریخ انتشار 2006