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- W2059640042 abstract "Ab initio FP-APW+lo calculations were performed for the rare earth orthoferrites RFeO3 with R=La, Nd, Sm, Gd, Dy, Lu using the well-known WIEN2k package. Ferromagnetic and antiferromagnetic alignments between the iron moments were studied using the GGA (PBE) functional for the exchange-correlation energy. Antiferromagnetic structures are energetically favoured in all cases. Except for SmFeO3, all antiferromagnetic configurations are insulators, while the ferromagnetic ones give metals except for LaFeO 3 and LuFeO3. Hyperfine fields at the iron sites agree with experiment to within 25%. © 2004 Elsevier B.V. All rights reserved." @default.
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- W2059640042 date "2005-04-01" @default.
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- W2059640042 title "Ab initio electronic structure of rare earth orthoferrites" @default.
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- W2059640042 doi "https://doi.org/10.1016/j.jmmm.2004.11.483" @default.
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