تقرير
Renormalization of effective interactions in a negative charge-transfer insulator
| العنوان: | Renormalization of effective interactions in a negative charge-transfer insulator |
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| المؤلفون: | Seth, Priyanka, Peil, Oleg E., Pourovskii, Leonid, Betzinger, Markus, Friedrich, Christoph, Parcollet, Olivier, Biermann, Silke, Aryasetiawan, Ferdi, Georges, Antoine |
| المصدر: | Phys. Rev. B 96, 205139 (2017) |
| سنة النشر: | 2017 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Strongly Correlated Electrons |
| الوصف: | We compute from first principles the effective interaction parameters appropriate for a low-energy description of the rare-earth nickelate LuNiO$_{3}$ involving the partially occupied $e_g$ 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-$t_{2g}$ states. The long-range component of the effective low-energy interaction is also found to be sizeable. 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 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, in agreement with experiments, that LuNiO$_{3}$ is a metal without disproportionation of the $e_g$ occupancy when considered in its orthorhombic structure, while the monoclinic phase is a disproportionated insulator. Comment: 10 pages, 4 figures |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1103/PhysRevB.96.205139 |
| URL الوصول: | http://arxiv.org/abs/1707.09820 |
| رقم الأكسشن: | edsarx.1707.09820 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1103/PhysRevB.96.205139 |
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