<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Binci, Luca</dc:creator> <dc:creator>Kotiuga, Michele</dc:creator> <dc:creator>Timrov, Iurii</dc:creator> <dc:creator>Marzari, Nicola</dc:creator> <dc:date>2023-03-02</dc:date> <dc:description>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 on-site localizing interactions among the Ni-3d electrons (U), but also the inter-site hybridization effects between the transition-metals and the ligands (V). All the U and V parameters are calculated from first-principles using density-functional perturbation theory, resulting in a fully ab initio methodology. Our simulations show that the inclusion of the inter-site 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 on-site 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 very recent experimental observations that suggest a possible occurrence of type-II multiferroicity for these materials.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2023.34</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:2h-gq</dc:identifier> <dc:identifier>mcid:2023.34</dc:identifier> <dc:identifier>oai:materialscloud.org:1668</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>electronic structure</dc:subject> <dc:subject>magnetism</dc:subject> <dc:subject>rare-earth nickelates</dc:subject> <dc:subject>MARVEL</dc:subject> <dc:title>Hybridization driving distortions and multiferroicity in rare-earth nickelates</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>