A first principles study of the distribution of iron in sphalerite
Quantum mechanical techniques, based on density functional theory, have been used to study the distribution of iron impurities in sphalerite (ZnS) at compositions ranging from 3.125 to 12.5 mol% FeS. Our results show that iron is most easily incorporated by direct substitution onto the zinc site and...
| Main Authors: | , |
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| Format: | Journal Article |
| Published: |
Pergamon-Elsevier Science Ltd
2010
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| Online Access: | http://hdl.handle.net/20.500.11937/20565 |