Theoretical determination of the structures of CaSiO3 perovskites
2006 ◽
Vol 62
(6)
◽
pp. 1025-1030
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Keyword(s):
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.
Keyword(s):
2007 ◽
Vol 72
(9)
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pp. 3521-3536
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2002 ◽
Vol 216
(1)
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pp. 81-89
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Keyword(s):
2014 ◽
Vol 70
(6)
◽
pp. 1020-1032
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