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research article

Hybridization driving distortions and multiferroicity in rare-earth nickelates

Binci, Luca  
•
Kotiuga, Michele  
•
Timrov, Iurii  
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September 1, 2023
Physical Review Research

For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, RNiO3, stand out for their rich phase diagram stemming from complex couplings between the lattice, electronic, and magnetic degrees of freedom. Here, we present a first-principles study of the low-temperature phase for two members of the RNiO3 series, with R = Pr, Y. We employ density-functional theory with Hubbard corrections accounting not only for the onsite localizing interactions among the Ni-3d electrons (U), but also the intersite hybridization effects between the transition metals and the ligands (V ). All the U and V parameters are calculated from first principles using densityfunctional perturbation theory, resulting in a fully ab initio methodology. Our simulations show that the inclusion of the intersite interaction parameters V is necessary to simultaneously capture the features well-established by experimental characterizations of the low-temperature state: insulating character, antiferromagnetism, and bond disproportionation. On the contrary, for some magnetic orderings the inclusion of onsite interaction parameters U alone completely suppresses the breathing distortion occurring in the low-temperature phase and produces an erroneous electronic state with a vanishing band gap. In addition-only when both the U and V are considered-we predict a polar phase with a magnetization-dependent electric polarization, supporting recent experimental observations that suggest a possible occurrence of type-II multiferroicity for these materials.

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Type
research article
DOI
10.1103/PhysRevResearch.5.033146
Web of Science ID

WOS:001097391000001

Author(s)
Binci, Luca  
Kotiuga, Michele  
Timrov, Iurii  
Marzari, Nicola  
Date Issued

2023-09-01

Publisher

Amer Physical Soc

Published in
Physical Review Research
Volume

5

Issue

3

Article Number

033146

Subjects

Physical Sciences

•

Charge Disproportionation

•

Electronic-Structure

•

Rnio3 Perovskites

•

Metal-Insulator

•

Transition

•

Pseudopotentials

•

Order

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
FunderGrant Number

NCCR MARVEL, a National Centre of Competence in Research - Swiss National Science Foundation

182892

Swiss National Supercomputing Centre (CSCS)

s1073

Available on Infoscience
February 19, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/204165
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