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IOP Publishing, New Journal of Physics, 1(9), p. 5-5, 2007

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

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Ab initiostudy of the half-metal to metal transition in strained magnetite

Journal article published in 2007 by Martin Friák, Arno Schindlmayr ORCID, Matthias Scheffler
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

This version is available at http://dx.doi.org/10.1088/1367-2630/9/1/005 Copyright © IOP Publishing Ltd. 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.