2008/07/25 by Andrea Droghetti, A. Droghetti, Droghetti, A. +5
Biochemistry, Genetics and Molecular Biology · Physics and Astronomy · #FOS: Physical sciences #Geomagnetism and Paleomagnetism Studies #Materials Science (cond-mat.mtrl-sci) #Strongly Correlated Electrons (cond-mat.str-el) #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.48550/arxiv.0807.4184
4 pages, 4 figures
arxiv created 2008/07/25 · openalex publication_date 2008/07/25 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 the 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 weak.