Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite

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Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite

The performance of density functional theory has been widely examined with regard to its ability to predict the properties of minerals, though less attention has been given to the correct determination of the relative stability of structurally similar polymorphs. Here a detailed examination is perfo...

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Bibliographic Details
Main Authors:	Spagnoli, Dino, Refson, K., Wright, Kathleen, Gale, Julian
Format:	Journal Article
Published:	American Physical Society 2010
Online Access:	http://hdl.handle.net/20.500.11937/24475

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