Andrea Droghetti, C.D. Pemmaraju, and Stefano Sanvito, Predicting d0 magnetism: Self-interaction correction scheme, Physical Review B, 78, 2008, 140404(R)
Physical Review B; 78;
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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