Predicting d0 magnetism: Self-interaction correction scheme
Citation:
Andrea Droghetti, C.D. Pemmaraju, and Stefano Sanvito, Predicting d0 magnetism: Self-interaction correction scheme, Physical Review B, 78, 2008, 140404(R)Download Item:
Predicting d0 magnetism - self-interaction correction scheme.pdf (Published (publisher's copy) - Peer Reviewed) 331.8Kb
Abstract:
Predicting magnetism originating from 2p orbitals is a delicate problem, which depends on the subtle interplay between covalency and Hund?s coupling. Calculations based on density-functional theory and the local spin-density approximation fail in two remarkably different ways. On one hand the excessive delocalization of spin-polarized holes leads to half-metallic ground states and the expectation of room-temperature ferromagnetism. On the other hand, in some cases a magnetic ground state may not be predicted at all. We demonstrate that a simple self-interaction correction scheme modifies both these situations via an enhanced localization of the holes responsible for the magnetism and possibly Jahn-Teller distortion. In both cases the ground state becomes insulating and the magnetic coupling between the impurities becomes weak.
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Science Foundation Ireland (SFI)
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http://people.tcd.ie/sanvitoshttp://people.tcd.ie/droghea
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Author: Sanvito, Stefano; Droghetti, Andrea
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Physical Review B78
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Nanoscience & MaterialsDOI:
http://dx.doi.org/10.1103/PhysRevB.78.140404Licences: