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...
| Main Authors: | , , , |
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| Format: | Journal Article |
| Published: |
American Physical Society
2010
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| Online Access: | http://hdl.handle.net/20.500.11937/24475 |