WFRF:(Aryasetiawan Ferdi)
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Renormalization of effective interactions in a negative charge transfer insulator
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- Seth, Priyanka (author)
- University of Paris-Saclay,Institut de Physique Théorique
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- Peil, Oleg E. (author)
- University of Paris-Saclay,College de France,University of Geneva
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- Pourovskii, Leonid (author)
- University of Paris-Saclay,College de France
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- 2017
- 2017
- English.
- In: Physical Review B. - 2469-9950. ; 96:20
- Journal article (peer-reviewed)
Abstract
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- We compute from first principles the effective interaction parameters appropriate for a low-energy description of the rare-earth nickelate LuNiO3 involving the partially occupied eg states only. The calculation uses the constrained random-phase approximation and reveals that the effective on-site Coulomb repulsion is strongly reduced by screening effects involving the oxygen-p and nickel-t2g states. The long-range component of the effective low-energy interaction is also found to be sizable. As a result, the effective on-site interaction between parallel-spin electrons is reduced down to a small negative value. This validates effective low-energy theories of these materials that were proposed earlier. Electronic structure methods combined with dynamical mean-field theory are used to construct and solve an appropriate low-energy model and explore its phase diagram as a function of the on-site repulsion and Hund's coupling. For the calculated values of these effective interactions, we find that in agreement with experiments, LuNiO3 is a metal without disproportionation of the eg occupancy when considered in its orthorhombic structure, while the monoclinic phase is a disproportionated insulator.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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- Lund University
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