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• W2263987629 endingPage "086005" @default.
• W2263987629 startingPage "086005" @default.
• W2263987629 abstract "An unusual effect was discovered in Li et al (2010 J. Solid State Chem. 183 1388): the substitution of nonmagnetic low-spin Co3+ in LaCoO3 by the formally isoelectronic and also nonmagnetic Rh3+ led, surprisingly, to a rapid appearance of magnetism in LaCo1−xRhxO3, even for small amounts of doping. Different explanations for this effect were proposed in the literature. To clarify the situation we carried out unbiased ab initio calculations of this system. We concluded that, in agreement with the original assumption of Li et al, but in contrast with later statements (Knizek et al 2012 Phys. Rev. B 85 134401), this effect is caused by the valence change ('redox reaction') Co3+ + Rh3+ Co2+ + Rh4+ , which creates magnetic Co2+ and Rh4+ ions. For the half-filled case LaCo1/2Rh1/2O3 we obtained the state with charge ordering of Co2+ and Rh4+ ions, which according to our calculations are antiferromagnetically coupled. The obtained results reasonably explain the observed behavior of the magnetic susceptibility of LaCo1−xRhxO3, and the novel state predicted at half-doping could be verified experimentally by detailed structural and magnetic studies and by x-ray absorption spectroscopy." @default.
• W2263987629 created "2016-06-24" @default.
• W2263987629 creator A5000805594 @default.
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• W2263987629 date "2016-02-08" @default.
• W2263987629 modified "2023-09-26" @default.
• W2263987629 title "Valence states and possible charge ordering in LaCo_1−<i>x</i>Rh_<i>x</i>O₃" @default.
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• W2263987629 doi "https://doi.org/10.1088/0953-8984/28/8/086005" @default.
• W2263987629 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26852883" @default.
• W2263987629 hasPublicationYear "2016" @default.
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