Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/101501
Title: Lifshitz transition and frustration of magnetic moments in infinite-layer NdNiO2 upon hole doping
Authors: Leonov, I.
Skornyakov, S. L.
Savrasov, S. Y.
Issue Date: 2020
Publisher: American Physical Society
Citation: Leonov I. Lifshitz transition and frustration of magnetic moments in infinite-layer NdNiO2 upon hole doping / I. Leonov, S. L. Skornyakov, S. Y. Savrasov. — DOI 10.1103/PhysRevB.101.241108 // Physical Review B. — 2020. — Vol. 101. — Iss. 24. — 241108.
Abstract: Motivated by the recent discovery of superconductivity in infinite-layer (Sr,Nd)NiO2 films with Sr content x≃0.2 [D. Li, Nature (London) 572, 624 (2019)NATUAS0028-083610.1038/s41586-019-1496-5], we examine the effects of electron correlations and Sr doping on the electronic structure, Fermi-surface topology, and magnetic correlations in (Nd,Sr)NiO2 using a combination of dynamical mean-field theory of correlated electrons and band-structure methods. Our results reveal a remarkable orbital-selective renormalization of the Ni 3d bands, with m∗/m∼3 and 1.3 for the dx2-y2 and d3z2-r2 orbitals, respectively, that suggests orbital-dependent localization of the Ni 3d states. We find that upon hole doping, (Nd,Sr)NiO2 undergoes a Lifshitz transition of the Fermi surface which is accompanied by a change of magnetic correlations from three-dimensional (3D) Néel G-type (111) to quasi-2D C-type (110). We show that magnetic interactions in (Nd,Sr)NiO2 demonstrate an unanticipated frustration, which suppresses magnetic order, implying the importance of in-plane spin fluctuations to explain its superconductivity. Our results suggest that frustration is maximal for Sr doping x≃0.1-0.2, which is in agreement with an experimentally observed doping value Sr x≃0.2 of superconducting (Nd,Sr)NiO2. © 2020 American Physical Society.
Keywords: ELECTRONIC STRUCTURE
FERMI SURFACE
MAGNETIC FIELD EFFECTS
MAGNETIC MOMENTS
MEAN FIELD THEORY
NICKEL
NICKEL OXIDE
SEMICONDUCTOR DOPING
SPIN FLUCTUATIONS
STRONTIUM
CORRELATED ELECTRONS
DYNAMICAL MEAN-FIELD THEORY
FERMI SURFACE TOPOLOGY
LIFSHITZ TRANSITION
MAGNETIC CORRELATION
MAGNETIC INTERACTIONS
RENORMALIZATION
THREEDIMENSIONAL (3-D)
NEODYMIUM COMPOUNDS
URI: http://hdl.handle.net/10995/101501
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85086995795
PURE ID: 13140663
23a8aee8-f268-43c3-bde5-b29e945563b8
ISSN: 24699950
DOI: 10.1103/PhysRevB.101.241108
metadata.dc.description.sponsorship: We acknowledge support by the Russian Foundation for Basic Research (Project No. 18-32-20076). The theoretical analysis of the electronic structure was supported by the state assignment of Minobrnauki of Russia (theme “Electron” No. AAAA-A18-118020190098-5). S.Y.S. was supported by National Science Foundation DMR Grant No. 1832728.
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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