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|Title:||Lifshitz transition and frustration of magnetic moments in infinite-layer NdNiO2 upon hole doping|
Skornyakov, S. L.
Savrasov, S. Y.
|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.|
MAGNETIC FIELD EFFECTS
MEAN FIELD THEORY
DYNAMICAL MEAN-FIELD THEORY
FERMI SURFACE TOPOLOGY
|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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