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Origin of octahedra...
Abstract
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- The adopted crystal structure of the ABO(3) perovskites is determined by the balance between the interaction of the semicore states of the A and B atoms and oxygen ions. Topological considerations show that the structural setup always stabilizes the cubic phase at large pressures, while small or negative pressures favor nonvanishing octahedral tiltings. As an example, we show that the structural distortion in CaSiO3 perovskite is slightly depressed with hydrostatic pressure, but it increases significantly with increasing volume.
Keyword
- earths lower mantle
- casio3 perovskite
- thermal-expansion
- ab-initio
- stability
- prediction
- pressure
- equation
- srzro3
- mgsio3
Publication and Content Type
- ref (subject category)
- art (subject category)
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