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Please use this identifier to cite or link to this item: http://hdl.handle.net/2262/40161

Title: Predicting d0 magnetism: Self-interaction correction scheme
Author: SANVITO, STEFANO
DROGHETTI, ANDREA
Sponsor: Science Foundation Ireland
Author's Homepage: http://people.tcd.ie/sanvitos
http://people.tcd.ie/drogheta
Keywords: Physics
Issue Date: 2008
Publisher: The American Physical Society
Citation: Andrea Droghetti, C.D. Pemmaraju, and Stefano Sanvito, Predicting d0 magnetism: Self-interaction correction scheme, Physical Review B, 78, 2008, 140404(R)
Series/Report no.: Physical Review B;
78;
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.
Description: PUBLISHED
URI: http://hdl.handle.net/2262/40161
Related links: http://link.aps.org/doi/10.1103/PhysRevB.78.140404
Appears in Collections:Physics (Scholarly Publications)

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