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Sökning: WFRF:(Aryasetiawan Ferdi) > (2015-2019) > Renormalization of ...

LIBRIS Formathandbok  (Information om MARC21)
FältnamnIndikatorerMetadata
00003305naa a2200373 4500
001oai:lup.lub.lu.se:994baeac-d6a3-49b7-8e7c-ef24aadc69d6
003SwePub
008180111s2017 | |||||||||||000 ||eng|
0247 a https://lup.lub.lu.se/record/994baeac-d6a3-49b7-8e7c-ef24aadc69d62 URI
0247 a https://doi.org/10.1103/PhysRevB.96.2051392 DOI
040 a (SwePub)lu
041 a engb eng
042 9 SwePub
072 7a art2 swepub-publicationtype
072 7a ref2 swepub-contenttype
1001 a Seth, Priyankau University of Paris-Saclay,Institut de Physique Théorique4 aut
2451 0a Renormalization of effective interactions in a negative charge transfer insulator
264 1c 2017
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.
650 7a NATURVETENSKAPx Fysikx Den kondenserade materiens fysik0 (SwePub)103042 hsv//swe
650 7a NATURAL SCIENCESx Physical Sciencesx Condensed Matter Physics0 (SwePub)103042 hsv//eng
7001 a Peil, Oleg E.u University of Paris-Saclay,College de France,University of Geneva4 aut
7001 a Pourovskii, Leonidu University of Paris-Saclay,College de France4 aut
7001 a Betzinger, Markusu Jülich Research Centre4 aut
7001 a Friedrich, Christophu Jülich Research Centre4 aut
7001 a Parcollet, Olivieru Institut de Physique Théorique4 aut
7001 a Biermann, Silkeu University of Paris-Saclay4 aut
7001 a Aryasetiawan, Ferdiu Lund University,Lunds universitet,Matematisk fysik,Fysiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Mathematical Physics,Department of Physics,Departments at LTH,Faculty of Engineering, LTH4 aut0 (Swepub:lu)teor-fan
7001 a Georges, Antoineu University of Paris-Saclay,College de France,University of Geneva4 aut
7102 a University of Paris-Saclayb Institut de Physique Théorique4 org
7730 t Physical Review Bg 96:20q 96:20x 2469-9950
8564 u http://dx.doi.org/10.1103/PhysRevB.96.205139y FULLTEXT
8564 8u https://lup.lub.lu.se/record/994baeac-d6a3-49b7-8e7c-ef24aadc69d6
8564 8u https://doi.org/10.1103/PhysRevB.96.205139

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