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Title: | Effect of lattice strain on the electronic structure and magnetic correlations in infinite-layer (Nd,Sr)NiO2 |
Authors: | Leonov, I. |
Issue Date: | 2021 |
Publisher: | Elsevier Ltd |
Citation: | Leonov I. Effect of lattice strain on the electronic structure and magnetic correlations in infinite-layer (Nd,Sr)NiO2 / I. Leonov // Journal of Alloys and Compounds. — 2021. — Vol. 883. — 160888. |
Abstract: | We report a theoretical study of the effect of electron-electron interactions and Sr doping on the electronic structure of infinite-layer (Nd,Sr)NiO2 using the DFT+dynamical mean-field theory approach (DFT+DMFT). Here, we explore the effect of lattice strain that experience (Nd,Sr)NiO2 films upon growing on the SrTiO3 substrate on the electronic properties, magnetic correlations, and exchange couplings of (Nd,Sr)NiO2. For both strained and unstrained Sr-doped NdNiO2 our results reveal the crucial importance of orbital-dependent correlation effects in the Ni 3d shell. Upon doping with Sr, it undergoes a Lifshitz transition which is accompanied by a reconstruction of magnetic correlations. For Sr x < 0.2 (Nd,Sr)NiO2 adopts the Néel (111) antiferromagnetic (AFM) order, while for x > 0.3 the C-type (110) AFM sets in the unstrained (Nd,Sr)NiO2, with a highly frustrated region at x ≃ 0.2, all within DFT+DMFT at T = 290 K. Our results for the Néel AFM at Sr x = 0 suggest that AFM NdNiO2 appears at the verge of a Mott-Hubbard transition, providing a plausible explanation for the experimentally observed weakly insulating behavior of NdNiO2 for Sr x < 0.1. We observe that the Lifshitz transition makes a change of the band structure character from electron- to hole-like with Sr x, in agreement with recent experiments. We conclude that the in-plane strain adjusts a bandwidth of the Ni x2−y2 band, i.e., controls the effect of electron correlations in the Ni x2−y2 orbitals. It leads to a suppression of the static C-type (110) ordering in (Nd,Sr)NiO2 for Sr x > 0.3. Our results for the electronic structure and magnetic correlations of (Nd,Sr)NiO2 reveal an anomalous sensitivity upon a change of the crystal structure parameters. © 2021 Elsevier B.V. |
Keywords: | DFT+DMFT FRUSTRATED MAGNETS INFINITE-LAYER NICKELATES MAGNETISM STRONGLY CORRELATED SYSTEMS SUPERCONDUCTIVITY ANTIFERROMAGNETISM CALCULATIONS CRYSTAL LATTICES ELECTRONIC PROPERTIES ELECTRONIC STRUCTURE ELECTRONS LATTICE THEORY NICKEL OXIDE SEMICONDUCTOR DOPING STRAIN STRONTIUM TITANATES SUBSTRATES ANTIFERROMAGNETICS DFT+DYNAMICAL MEAN-FIELD THEORY APPROACH ELECTRONIC.STRUCTURE FRUSTRATED MAGNET INFINITE-LAYER INFINITE-LAYER NICKELATE LATTICE STRAIN MAGNETIC CORRELATION STRONGLY CORRELATED SYSTEMS STRUCTURE CORRELATIONS MEAN FIELD THEORY |
URI: | http://elar.urfu.ru/handle/10995/118185 |
Access: | info:eu-repo/semantics/openAccess |
RSCI ID: | 46850981 |
SCOPUS ID: | 85108890601 |
WOS ID: | 000679229500008 |
PURE ID: | 22816381 |
ISSN: | 9258388 |
DOI: | 10.1016/j.jallcom.2021.160888 |
metadata.dc.description.sponsorship: | Russian Foundation for Basic Research, РФФИ: 20-42-660027; AAAA-A18-118020190098-5 We thank S. Y. Savrasov for fruitful discussions. We acknowledge support by Russian Foundation for the Basic Research (Project No. 20-42-660027 ). The theoretical analysis of the electronic structure and DFT+DMFT calculations of exchange couplings were supported by the state assignment of Minobrnauki of Russia (theme “Electron” No. AAAA-A18-118020190098-5 ). We thank S. Y. Savrasov for fruitful discussions. We acknowledge support by Russian Foundation for the Basic Research (Project No. 20-42-660027). The theoretical analysis of the electronic structure and DFT+DMFT calculations of exchange couplings were supported by the state assignment of Minobrnauki of Russia (theme “Electron” No. AAAA-A18-118020190098-5). |
Appears in Collections: | Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC |
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