Ab initio study of the half-metal to metal transition in strained magnetite

Friák, M.; Scheffler, M.; Schindlmayr, A.

doi:10.1088/1367-2630/9/1/005

Journal Article

PreJuSER-41064

Ab initio study of the half-metal to metal transition in strained magnetite

Friák, M. ; Schindlmayr, A.FZJ* ; Scheffler, M.

2007
Dt. Physikalische Ges. [Bad Honnef]

New journal of physics 9, 5 (2007) [10.1088/1367-2630/9/1/005]

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Please use a persistent id in citations: http://hdl.handle.net/2128/2890 http://hdl.handle.net/2128/2617 doi:10.1088/1367-2630/9/1/005

Abstract: 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.

Keyword(s): J

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