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          Institute: Fritz-Haber-Institut     Collection: Theory     Display Documents



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ID: 291439.0, Fritz-Haber-Institut / Theory
Ab initio study of half-metal to metal transition in strained magnetite
Authors:Friák, Martin; Schindlmayr, Arno; Scheffler, Matthias
Language:English
Date of Publication (YYYY-MM-DD):2007-01-17
Title of Journal:New Journal of Physics
Journal Abbrev.:NJP
Volume:9
Issue / Number:5
Start Page:1
End Page:15
Review Status:Peer-review
Audience:Experts Only
Abstract / Description: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.
External Publication Status:published
Document Type:Article
Communicated by:Matthias Scheffler
Affiliations:Fritz-Haber-Institut/Theory
Identifiers:URL:http://www.njp.org/
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