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000841270 0247_ $$2doi$$a10.1103/PhysRevB.96.205139
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000841270 1001_ $$0P:(DE-HGF)0$$aSeth, Priyanka$$b0
000841270 245__ $$aRenormalization of effective interactions in a negative charge transfer insulator
000841270 260__ $$aWoodbury, NY$$bInst.$$c2017
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000841270 520__ $$aWe 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.
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000841270 7001_ $$0P:(DE-HGF)0$$aPeil, Oleg E.$$b1$$eCorresponding author
000841270 7001_ $$0P:(DE-HGF)0$$aPourovskii, Leonid$$b2
000841270 7001_ $$0P:(DE-Juel1)172896$$aBetzinger, Markus$$b3
000841270 7001_ $$0P:(DE-Juel1)130644$$aFriedrich, Christoph$$b4$$ufzj
000841270 7001_ $$0P:(DE-HGF)0$$aParcollet, Olivier$$b5
000841270 7001_ $$0P:(DE-HGF)0$$aBiermann, Silke$$b6
000841270 7001_ $$0P:(DE-HGF)0$$aAryasetiawan, Ferdi$$b7
000841270 7001_ $$0P:(DE-HGF)0$$aGeorges, Antoine$$b8
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