Renormalization of effective interactions in a negative charge transfer insulator
(2017) In Physical Review B 96(20).- Abstract
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... (More)
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.
(Less)
- author
- Seth, Priyanka ; Peil, Oleg E. ; Pourovskii, Leonid ; Betzinger, Markus ; Friedrich, Christoph ; Parcollet, Olivier ; Biermann, Silke ; Aryasetiawan, Ferdi LU and Georges, Antoine
- organization
- publishing date
- 2017-11-21
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Physical Review B
- volume
- 96
- issue
- 20
- article number
- 205139
- publisher
- American Physical Society
- external identifiers
-
- scopus:85039928915
- ISSN
- 2469-9950
- DOI
- 10.1103/PhysRevB.96.205139
- language
- English
- LU publication?
- yes
- id
- 994baeac-d6a3-49b7-8e7c-ef24aadc69d6
- date added to LUP
- 2018-01-11 08:34:52
- date last changed
- 2022-04-09 21:26:06
@article{994baeac-d6a3-49b7-8e7c-ef24aadc69d6,
abstract = {{<p>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.</p>}},
author = {{Seth, Priyanka and Peil, Oleg E. and Pourovskii, Leonid and Betzinger, Markus and Friedrich, Christoph and Parcollet, Olivier and Biermann, Silke and Aryasetiawan, Ferdi and Georges, Antoine}},
issn = {{2469-9950}},
language = {{eng}},
month = {{11}},
number = {{20}},
publisher = {{American Physical Society}},
series = {{Physical Review B}},
title = {{Renormalization of effective interactions in a negative charge transfer insulator}},
url = {{http://dx.doi.org/10.1103/PhysRevB.96.205139}},
doi = {{10.1103/PhysRevB.96.205139}},
volume = {{96}},
year = {{2017}},
}