Home > Publications database > Ab initio study of the half-metal to metal transition in strained magnetite > print

001     41064
005     20200423203906.0
017 _ _ |a This version is available at http://dx.doi.org/10.1088/1367-2630/9/1/005 Copyright © IOP Publishing Ltd.
024 7 _ |a 10.1088/1367-2630/9/1/005
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024 7 _ |a WOS:000243590400002
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024 7 _ |a 2128/2617
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024 7 _ |a 2128/2890
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037 _ _ |a PreJuSER-41064
041 _ _ |a eng
082 _ _ |a 530
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|a Physics, Multidisciplinary
100 1 _ |a Friák, M.
|b 0
|0 P:(DE-HGF)0
245 _ _ |a Ab initio study of the half-metal to metal transition in strained magnetite
260 _ _ |a [Bad Honnef]
|b Dt. Physikalische Ges.
|c 2007
300 _ _ |a 5
336 7 _ |a Journal Article
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336 7 _ |a ARTICLE
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336 7 _ |a JOURNAL_ARTICLE
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336 7 _ |a article
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440 _ 0 |a New Journal of Physics
|x 1367-2630
|0 8201
|v 9
500 _ _ |a Record converted from VDB: 12.11.2012
520 _ _ |a Using density-functional theory, we investigate the stability of the half-metallic ground state of magnetite under different strain conditions. The effects of volume relaxation and internal degrees of freedom are fully taken into account. For hydrostatic compression, planar strain in the (001) plane and uniaxial strain along the [001] direction, we derive quantitative limits beyond which magnetite becomes metallic. As a major new result, we identify the bond length between the octahedrally coordinated iron atoms and their neighbouring oxygen atoms as the main characteristic parameter, and we show that the transition occurs if external strain reduces this interatomic distance from 2.06 angstrom in equilibrium to below a critical value of 1.99 angstrom. Based on this criterion, we also argue that planar strain due to epitaxial growth does not lead to a metallic state for magnetite films grown on (111)-oriented substrates.
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700 1 _ |a Schindlmayr, A.
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700 1 _ |a Scheffler, M.
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773 _ _ |a 10.1088/1367-2630/9/1/005
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856 7 _ |u http://dx.doi.org/10.1088/1367-2630/9/1/005
|u http://hdl.handle.net/2128/2617
856 4 _ |u https://juser.fz-juelich.de/record/41064/files/magnetite.pdf
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