Advanced

Renormalization of effective interactions in a negative charge transfer insulator

Seth, Priyanka; Peil, Oleg E.; Pourovskii, Leonid; Betzinger, Markus; Friedrich, Christoph; Parcollet, Olivier; Biermann, Silke; Aryasetiawan, Ferdi LU and Georges, Antoine (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)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B
volume
96
issue
20
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
2018-04-15 04:49:59
@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>},
  articleno    = {205139},
  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},
  volume       = {96},
  year         = {2017},
}