Band theory and Mott insulators: Hubbard U instead of Stoner I.
TLDR
A form for the exchange-correlation potential in local-density band theory, appropriate for Mott insulators, and finds that all late-3d-transition-metal monoxides, as well as the parent compounds of the high-${\mathit{T}$ compounds, are large-gap magnetic insulators of the charge-transfer type.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 metalsread more
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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,Andrea Dal Corso,Andrea Dal Corso,Stefano de Gironcoli,Stefano de Gironcoli,Stefano Fabris,Stefano Fabris,Guido Fratesi,Ralph Gebauer,Ralph Gebauer,Uwe Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Sandro Scandolo,Gabriele Sclauzero,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +40 more
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