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Bulk and key surface structures of hematite, magnetite, and goethite: A density functional theory study

Abstract:

The iron oxides hematite, magnetite, and goethite were studied with density functional theory to establish a consistent set of structures for both the bulk mineral and key surfaces, characterize surface relaxation, and predict and test calculated scanning tunneling microscopy (STM) images. Spin-polarized, plane-wave pseudopotential calculations were carried out on recognized terminations of the hematite (0001) and goethite (010) surfaces and on two terminations of magnetite (111), derived fro...

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Publication status:
Published

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Publisher copy:
10.2138/am.2009.3029

Authors


Journal:
AMERICAN MINERALOGIST
Volume:
94
Issue:
10
Pages:
1341-1350
Publication date:
2009-10-05
DOI:
ISSN:
0003-004X
URN:
uuid:fa76fc83-7579-4e11-847a-5fdff312a45d
Source identifiers:
211446
Local pid:
pubs:211446

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