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| 001 | 841270 | ||
| 005 | 20230426083154.0 | ||
| 024 | 7 | _ | |a 10.1103/PhysRevB.96.205139 |2 doi |
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| 100 | 1 | _ | |a Seth, Priyanka |0 P:(DE-HGF)0 |b 0 |
| 245 | _ | _ | |a Renormalization of effective interactions in a negative charge transfer insulator |
| 260 | _ | _ | |a Woodbury, NY |c 2017 |b Inst. |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 520 | _ | _ | |a 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. |
| 536 | _ | _ | |a 142 - Controlling Spin-Based Phenomena (POF3-142) |0 G:(DE-HGF)POF3-142 |c POF3-142 |f POF III |x 0 |
| 536 | _ | _ | |a 143 - Controlling Configuration-Based Phenomena (POF3-143) |0 G:(DE-HGF)POF3-143 |c POF3-143 |f POF III |x 1 |
| 542 | _ | _ | |i 2017-11-21 |2 Crossref |u https://link.aps.org/licenses/aps-default-license |
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| 700 | 1 | _ | |a Peil, Oleg E. |0 P:(DE-HGF)0 |b 1 |e Corresponding author |
| 700 | 1 | _ | |a Pourovskii, Leonid |0 P:(DE-HGF)0 |b 2 |
| 700 | 1 | _ | |a Betzinger, Markus |0 P:(DE-Juel1)172896 |b 3 |
| 700 | 1 | _ | |a Friedrich, Christoph |0 P:(DE-Juel1)130644 |b 4 |u fzj |
| 700 | 1 | _ | |a Parcollet, Olivier |0 P:(DE-HGF)0 |b 5 |
| 700 | 1 | _ | |a Biermann, Silke |0 P:(DE-HGF)0 |b 6 |
| 700 | 1 | _ | |a Aryasetiawan, Ferdi |0 P:(DE-HGF)0 |b 7 |
| 700 | 1 | _ | |a Georges, Antoine |0 P:(DE-HGF)0 |b 8 |
| 773 | 1 | 8 | |a 10.1103/physrevb.96.205139 |b American Physical Society (APS) |d 2017-11-21 |n 20 |p 205139 |3 journal-article |2 Crossref |t Physical Review B |v 96 |y 2017 |x 2469-9950 |
| 773 | _ | _ | |a 10.1103/PhysRevB.96.205139 |g Vol. 96, no. 20, p. 205139 |0 PERI:(DE-600)2844160-6 |n 20 |p 205139 |t Physical review / B |v 96 |y 2017 |x 2469-9950 |
| 856 | 4 | _ | |y OpenAccess |u https://juser.fz-juelich.de/record/841270/files/PhysRevB.96.205139.pdf |
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