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- W1966156734 abstract "We propose a form for the exchange-correlation potential in local-density band theory, appropriate for Mott insulators. The idea is to use the ``constrained-local-density-approximation'' Hubbard parameter U as the quantity relating the single-particle potentials to the magnetic- (and orbital-) order parameters. Our energy functional is that of the local-density approximation plus the mean-field approximation to the remaining part of the U term. We argue that such a method should make sense, if one accepts the Hubbard model and the success of constrained-local-density-approximation parameter calculations. Using this ab initio scheme, we find that all late-3d-transition-metal monoxides, as well as the parent compounds of the high-${mathit{T}}_{mathit{c}}$ compounds, are large-gap magnetic insulators of the charge-transfer type. Further, the method predicts that ${mathrm{LiNiO}}_{2}$ is a low-spin ferromagnet and NiS a local-moment p-type metal. The present version of the scheme fails for the early-3d-transition-metal monoxides and for the late 3d transition metals." @default.
- W1966156734 created "2016-06-24" @default.
- W1966156734 creator A5015037114 @default.
- W1966156734 creator A5042745379 @default.
- W1966156734 creator A5054987885 @default.
- W1966156734 date "1991-07-15" @default.
- W1966156734 modified "2023-10-18" @default.
- W1966156734 title "Band theory and Mott insulators: Hubbard<i>U</i>instead of Stoner<i>I</i>" @default.
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- W1966156734 doi "https://doi.org/10.1103/physrevb.44.943" @default.
- W1966156734 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/9999600" @default.
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