A new structural model for disorder in vaterite from first-principles calculations

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A new structural model for disorder in vaterite from first-principles calculations

Both of the previously proposed Pbnm and P6522 ordered structures for vaterite are found to be unstable transition states using first principles methods. Five stable structures are located, the lowest energy one being of P3221 symmetry. Since interconversion between these structures requires only th...

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Bibliographic Details
Main Authors:	Demichelis, Raffaella, Raiteri, Paolo, Gale, Julian, Dovesi, R.
Format:	Journal Article
Published:	The Royal Society of Chemistry 2012
Online Access:	http://hdl.handle.net/20.500.11937/30808

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