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Title:Predicting d0 magnetism
Authors:Andrea Droghetti, C.D. Pemmaraju and Stefano Sanvito., 2008
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.
ICHEC Project:Transport properties of organic macromolecules: modeling at the boundaries between biology and nano-electronics
Publication:Phys. Rev. B, 78, 140404(R), (2008).
URL: http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRBMDO000078000014140404000001&idtype=cvips&gifs=yes
Keywords: aluminium, density functional theory, ferromagnetic materials, ground states, impurity states, Jahn-Teller effect, localised states, magnetic impurities, magnetic moments, silicon compounds
Status: Published

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