Atomic scale interfacial magnetism and origin of metal-insulator transition in (LaNiO[Formula: see text])[Formula: see text]/(CaMnO[Formula: see text])[Formula: see text] superlattices: a first principles study.
Journal
Scientific reports
ISSN: 2045-2322
Titre abrégé: Sci Rep
Pays: England
ID NLM: 101563288
Informations de publication
Date de publication:
28 Mar 2023
28 Mar 2023
Historique:
received:
02
02
2022
accepted:
28
02
2023
medline:
29
3
2023
entrez:
28
3
2023
pubmed:
29
3
2023
Statut:
epublish
Résumé
Interfacial magnetism and metal-insulator transition at LaNiO[Formula: see text]-based oxide interfaces have triggered intense research efforts, because of the possible implications in future heterostructure device design and engineering. Experimental observation lack in some points a support from an atomistic view. In an effort to fill such gap, we hereby investigate the structural, electronic, and magnetic properties of (LaNiO[Formula: see text])[Formula: see text]/(CaMnO[Formula: see text])[Formula: see text] superlattices with varying LaNiO[Formula: see text] thickness (n) using density functional theory including a Hubbard-type effective on-site Coulomb term. We successfully capture and explain the metal-insulator transition and interfacial magnetic properties, such as magnetic alignments and induced Ni magnetic moments which were recently observed experimentally in nickelate-based heterostructures. In the superlattices modeled in our study, an insulating state is found for n=1 and a metallic character for n=2, 4, with major contribution from Ni and Mn 3d states. The insulating character originates from the disorder effect induced by sudden environment change for the octahedra at the interface, and associated to localized electronic states; on the other hand, for larger n, less localized interfacial states and increased polarity of the LaNiO[Formula: see text] layers contribute to metallicity. We discuss how the interplay between double and super-exchange interaction via complex structural and charge redistributions results in interfacial magnetism. While (LaNiO[Formula: see text])[Formula: see text]/(CaMnO[Formula: see text])[Formula: see text] superlattices are chosen as prototype and for their experimental feasibility, our approach is generally applicable to understand the intricate roles of interfacial states and exchange mechanism between magnetic ions towards the overall response of a magnetic interface or superlattice.
Identifiants
pubmed: 36977694
doi: 10.1038/s41598-023-30686-w
pii: 10.1038/s41598-023-30686-w
pmc: PMC10050077
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
5056Subventions
Organisme : European Commission
ID : GINOP-2.3.6-15-2015-00001
Organisme : European Commission
ID : GINOP-2.3.6-15-2015-00001
Organisme : National Research, Development and Innovation Office
ID : 2019-2.1.13-T'ET-IN
Informations de copyright
© 2023. The Author(s).
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