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High pressure structure searching: calcium oxides under mantle conditions

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Density-functional theory (DFT) has found extensive use in the study of crystal structures at extremes of pressure and temperature. In particular, it has been used widely in the geosciences to study the properties of minerals deep within planetary interiors, often bridging the gap between experiment and theory and allowing accurate predictions to be made in environments that are challenging to access experimentally.

In this talk, I discuss the application of the ab initio random structure searching (AIRSS) method to search for compounds of calcium and oxygen stabilised by high pressure and temperature. We find in particular that calcium peroxide, CaO2, is very stable at megabar pressures, and consider the role of these stable calcium/oxygen compounds in mantle chemistry.

This talk is part of the Electronic Structure Discussion Group series.

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