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

M. Friák, A. Schindlmayr, M. Scheffler, New Journal of Physics 9 (2007).

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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 Å in equilibrium to below a critical value of 1.99 Å. 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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Journal Title
New Journal of Physics
Volume
9
Issue
1
Article Number
5
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Friák M, Schindlmayr A, Scheffler M. Ab initio study of the half-metal to metal transition in strained magnetite. New Journal of Physics. 2007;9(1). doi:10.1088/1367-2630/9/1/005
Friák, M., Schindlmayr, A., & Scheffler, M. (2007). Ab initio study of the half-metal to metal transition in strained magnetite. New Journal of Physics, 9(1). https://doi.org/10.1088/1367-2630/9/1/005
@article{Friák_Schindlmayr_Scheffler_2007, title={Ab initio study of the half-metal to metal transition in strained magnetite}, volume={9}, DOI={10.1088/1367-2630/9/1/005}, number={15}, journal={New Journal of Physics}, publisher={IOP Publishing and Deutsche Physikalische Gesellschaft}, author={Friák, Martin and Schindlmayr, Arno and Scheffler, Matthias}, year={2007} }
Friák, Martin, Arno Schindlmayr, and Matthias Scheffler. “Ab Initio Study of the Half-Metal to Metal Transition in Strained Magnetite.” New Journal of Physics 9, no. 1 (2007). https://doi.org/10.1088/1367-2630/9/1/005.
M. Friák, A. Schindlmayr, and M. Scheffler, “Ab initio study of the half-metal to metal transition in strained magnetite,” New Journal of Physics, vol. 9, no. 1, 2007.
Friák, Martin, et al. “Ab Initio Study of the Half-Metal to Metal Transition in Strained Magnetite.” New Journal of Physics, vol. 9, no. 1, 5, IOP Publishing and Deutsche Physikalische Gesellschaft, 2007, doi:10.1088/1367-2630/9/1/005.
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Ab initio study of the half-metal to metal transition in strained magnetite
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© 2007 IOP Publishing Ltd and Deutsche Physikalische Gesellschaft
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