Electronic Structure Trends Across the Rare-Earth Series in Superconducting Infinite-Layer Nickelates

The recent discovery of superconductivity in oxygen-reduced monovalent nickelates has raised a new platform for the study of unconventional superconductivity, with similarities to and differences from the cuprate high-temperature superconductors. In this paper, we investigate the family of infinite-...

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Autores principales:	Emily Been, Wei-Sheng Lee, Harold Y. Hwang, Yi Cui, Jan Zaanen, Thomas Devereaux, Brian Moritz, Chunjing Jia
Formato:	article
Lenguaje:	EN
Publicado:	American Physical Society 2021
Materias:	Physics QC1-999
Acceso en línea:	https://doaj.org/article/33da425880b34dcab745739b3a889de7
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spelling	oai:doaj.org-article:33da425880b34dcab745739b3a889de72021-12-02T15:54:09ZElectronic Structure Trends Across the Rare-Earth Series in Superconducting Infinite-Layer Nickelates10.1103/PhysRevX.11.0110502160-3308https://doaj.org/article/33da425880b34dcab745739b3a889de72021-03-01T00:00:00Zhttp://doi.org/10.1103/PhysRevX.11.011050http://doi.org/10.1103/PhysRevX.11.011050https://doaj.org/toc/2160-3308The recent discovery of superconductivity in oxygen-reduced monovalent nickelates has raised a new platform for the study of unconventional superconductivity, with similarities to and differences from the cuprate high-temperature superconductors. In this paper, we investigate the family of infinite-layer nickelates RNiO_{2} with rare-earth R spanning across the lanthanide series, introducing a new and nontrivial “knob” with which to tune nickelate superconductivity. When traversing from La to Lu, the out-of-plane lattice constant decreases dramatically with an accompanying increase of Ni d_{x^{2}-y^{2}} bandwidth; however, surprisingly, the role of oxygen charge transfer diminishes. In contrast, the magnetic exchange grows across the lanthanides, which may be favorable to superconductivity. Moreover, compensation effects from the itinerant 5d electrons present a closer analogy to Kondo lattices, indicating a stronger interplay between charge transfer, bandwidth renormalization, compensation, and magnetic exchange. We also obtain the microscopic Hamiltonian using the Wannier downfolding technique, which will provide the starting point for further many-body theoretical studies.Emily BeenWei-Sheng LeeHarold Y. HwangYi CuiJan ZaanenThomas DevereauxBrian MoritzChunjing JiaAmerican Physical SocietyarticlePhysicsQC1-999ENPhysical Review X, Vol 11, Iss 1, p 011050 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Physics QC1-999
spellingShingle	Physics QC1-999 Emily Been Wei-Sheng Lee Harold Y. Hwang Yi Cui Jan Zaanen Thomas Devereaux Brian Moritz Chunjing Jia Electronic Structure Trends Across the Rare-Earth Series in Superconducting Infinite-Layer Nickelates
description	The recent discovery of superconductivity in oxygen-reduced monovalent nickelates has raised a new platform for the study of unconventional superconductivity, with similarities to and differences from the cuprate high-temperature superconductors. In this paper, we investigate the family of infinite-layer nickelates RNiO_{2} with rare-earth R spanning across the lanthanide series, introducing a new and nontrivial “knob” with which to tune nickelate superconductivity. When traversing from La to Lu, the out-of-plane lattice constant decreases dramatically with an accompanying increase of Ni d_{x^{2}-y^{2}} bandwidth; however, surprisingly, the role of oxygen charge transfer diminishes. In contrast, the magnetic exchange grows across the lanthanides, which may be favorable to superconductivity. Moreover, compensation effects from the itinerant 5d electrons present a closer analogy to Kondo lattices, indicating a stronger interplay between charge transfer, bandwidth renormalization, compensation, and magnetic exchange. We also obtain the microscopic Hamiltonian using the Wannier downfolding technique, which will provide the starting point for further many-body theoretical studies.
format	article
author	Emily Been Wei-Sheng Lee Harold Y. Hwang Yi Cui Jan Zaanen Thomas Devereaux Brian Moritz Chunjing Jia
author_facet	Emily Been Wei-Sheng Lee Harold Y. Hwang Yi Cui Jan Zaanen Thomas Devereaux Brian Moritz Chunjing Jia
author_sort	Emily Been
title	Electronic Structure Trends Across the Rare-Earth Series in Superconducting Infinite-Layer Nickelates
title_short	Electronic Structure Trends Across the Rare-Earth Series in Superconducting Infinite-Layer Nickelates
title_full	Electronic Structure Trends Across the Rare-Earth Series in Superconducting Infinite-Layer Nickelates
title_fullStr	Electronic Structure Trends Across the Rare-Earth Series in Superconducting Infinite-Layer Nickelates
title_full_unstemmed	Electronic Structure Trends Across the Rare-Earth Series in Superconducting Infinite-Layer Nickelates
title_sort	electronic structure trends across the rare-earth series in superconducting infinite-layer nickelates
publisher	American Physical Society
publishDate	2021
url	https://doaj.org/article/33da425880b34dcab745739b3a889de7
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Electronic Structure Trends Across the Rare-Earth Series in Superconducting Infinite-Layer Nickelates

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