Many-Body Electronic Structure of 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>NdNiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
 and 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>CaCuO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Karp, Jonathan; Botana, Antía S.; Norman, M. R.; Park, Hyowon; Zingl, Manuel; Millis, Andrew J.

doi:10.1103/physrevx.10.021061

Cited by 154 publications

(152 citation statements)

References 61 publications

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“…Note the closing of the latter sheet along Z-R as a difference from conventional cuprate fermiology (see Ref. [25] for a direct comparison). In the strongly interacting case, the Γ pocket shrinks, and since the QP at U ¼ 7 eV is not yet exactly zero, the strongly renormalized Ni-d x 2 −y 2 sheet still contributes to the Fermi surface (yet it is now slightly enlarged due to the exact half-filling).…”

Section: Stoichiometrymentioning

confidence: 99%

Multiorbital Processes Rule the Nd1−xSrxNiO2
Lechermann
¹

2020
Phys. Rev. X
108
10
88
0
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The predominant Ni-multiorbital nature of infinite-layer neodynium nickelate at stoichiometry and with doping is revealed. We investigate the correlated electronic structure of NdNiO 2 at lower temperatures and show that first-principles many-body theory may account for Kondo(-lattice) features. Yet, those features are not only based on localized Ni-d x 2 −y 2 and a Nd-dominated self-doping band, but they heavily build on the participation of Ni-d z 2 in a Hund-assisted manner. In a tailored three-orbital study, the half-filled regime of the former in-plane Ni orbital remains surprisingly robust even for substantial hole doping δ. Reconstructions of the interacting Fermi surface designate the superconducting region within the experimental phase diagram. Furthermore, they provide clues to recent Hall measurements, as well as to the astounding weakly insulating behavior at larger experimental δ. Finally, a strong asymmetry between electron and hole doping, with a revival of Ni single-orbital features in the former case, is predicted. Unlike cuprates, superconductivity in Nd 1−x Sr x NiO 2 is of distinct multiorbital kind, building up on nearly localized Ni-d x 2 −y 2 and itinerant Ni-d z 2 .

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Section: Stoichiometrymentioning

confidence: 99%

Multiorbital Processes Rule the Nd1−xSrxNiO2
Lechermann
¹

2020
Phys. Rev. X
108
10
88
0
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“…Small values are more appropriate for conducting LaNiO 3 , larger values for highly insulating NiO. Values of U ≈ 4-8 eV have been applied in different contexts [2,[21][22][23] (and see references in Ref. [11] for LaNiO 2 ).…”

Section: Structure and Proceduresmentioning

confidence: 99%

Proposed ordering of textured spin singlets in a bulk infinite-layer nickelate

Jin

Pickett

Lee

2020

Phys. Rev. Research

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The infinite-layer structure nickelate Ba 2 NiO 2 (AgSe) 2 (BNOAS) with d 8 Ni ions and a peculiar susceptibility χ (T), synthesized at high pressure, is studied with correlated density functional methods. The overriding feature of the calculations is a violation of Hund's rule coupled with complete but unconventional spin-orbital polarization, leading to an unexpected low-spin 1 B 1 , "off-diagonal singlet" textured by an internal orbital structure of compensating d ↑ x 2 −y 2 and d ↓ z 2 spins. This unconventional configuration has a lower energy than conventional high-spin or low-spin alternatives. An electronic transition is obtained at a critical Ni-O separation d Ni-O c = 2.03 Å, which corresponds closely to the observed critical value of 2.00-2.05 Å, above which Ni becomes magnetic in square planar NiO 2 compounds. We propose scenarios for the signature of magnetic reconstruction in χ (T) at T m = 130 K without any Curie-Weiss background (no moment) that invokes ordering of Ni d 8 moieties that are largely this generalized Kondo singlet. Because hole states are primarily Se 4p rather than O 2p, the usual issue of Mott insulator versus charge transfer insulator is supplanted by a character in which electrons and holes are separated in real space. The underlying physics of this system is modeled by a Kondo sieve spin model (two-dimensional Kondo necklace) of a "Kondo" d z 2 spin on each site, coupled to a d x 2 −y 2 spin that is itself strongly coupled to neighboring like-spins within the layer. The observed magnetic order places BNOAS below the quantum critical point of the Kondo sieve model, providing a realization of the long-range ordered near-singlet weak antiferromagnetic phase. We propose electron doping experiments that would drive the system toward a d 9−δ configuration and possible superconductivity with a similarity to the recently reported hole-doped infinite-layer cuprate Ba 2 CuO 3.2 that superconducts at 73 K.

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“…A disparate variety of interacting models [1][2][3][4][5][6][7][8][9][10][11][12][13][14] based on density functional theory (DFT) studies [15][16][17][18][19][20][21][22] have been proposed to illuminate the electronic and magnetic behavior underlying the discovery [23] and experimental study [24][25][26] of long-sought superconductivity in a layered nickelate, specifically hole-doped NdNiO 2 (NNO). With the same infinite-layer structure as CaCuO 2 (CCO), which superconducts up to 110 K when doped [27], NNO displays several differences with CCO.…”

Section: Introductionmentioning

confidence: 99%

Fluctuation-frustrated flat band instabilities in NdNiO2

Choi

Pickett

Lee

2020

Phys. Rev. Research

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The discovery that Nd 1−x Sr x NiO 2 , with the CaCuO 2 infinite-layer structure, superconducts up to 15 K around the hole-doping level x = 0.2 raises the crucial question of its fundamental electronic and magnetic processes. The unexplained basic feature that we address is that, for x = 0 and as opposed to strongly antiferromagnetic (AFM) CaCuO 2 , NdNiO 2 with the same structure and formal d 9 configuration does not undergo AFM order. We study this issue not in the conventional manner, as energetically unfavored or as frustrated magnetic order, but as an instability of the AFM phase itself. We are able to obtain the static AFM ordered state, but find that a flat band, one-dimensional-like van Hove singularity (vHs) is pinned to the Fermi level. This situation is unusual in a non-half-filled, effectively two-band system. The vHs makes the AFM phase unstable to spindensity disproportionation, breathing, and half-breathing lattice distortions, and (innate or parasitic) chargedensity disproportionation. These flat band instabilities, distant relatives of single-band cuprate models, thereby inhibit but do not eliminate incipient AFM tendencies at low temperature. The primary feature is that a pair of active bands (d x 2 −y 2 , d z 2) eliminate half-filled physics and, due to instabilities, preclude the AFM phase seen in CaCuO 2. This strongly AFM correlated, conducting spin-liquid phase with strong participation of the Ni d z 2 orbital forms the platform for superconductivity in NdNiO 2 .

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Many-Body Electronic Structure of NdNiO2 and CaCuO2

Cited by 154 publications

References 61 publications

Multiorbital Processes Rule the Nd1−xSrxNiO2
Lechermann
¹

2020
Phys. Rev. X
108
10
88
0
View full text Add to dashboard Cite

Multiorbital Processes Rule the Nd1−xSrxNiO2
Lechermann
¹

2020
Phys. Rev. X
108
10
88
0
View full text Add to dashboard Cite

Proposed ordering of textured spin singlets in a bulk infinite-layer nickelate

Fluctuation-frustrated flat band instabilities in NdNiO2

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Many-Body Electronic Structure of NdNiO2 and CaCuO2

Cited by 154 publications

References 61 publications

Multiorbital Processes Rule the Nd1−xSrxNiO2Lechermann1 2020Phys. Rev. X10810880View full textAdd to dashboardCite

Multiorbital Processes Rule the Nd1−xSrxNiO2Lechermann1 2020Phys. Rev. X10810880View full textAdd to dashboardCite

Proposed ordering of textured spin singlets in a bulk infinite-layer nickelate

Fluctuation-frustrated flat band instabilities in NdNiO2

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Product

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About

Multiorbital Processes Rule the Nd1−xSrxNiO2
Lechermann
¹

2020
Phys. Rev. X
108
10
88
0
View full text Add to dashboard Cite

Multiorbital Processes Rule the Nd1−xSrxNiO2
Lechermann
¹

2020
Phys. Rev. X
108
10
88
0
View full text Add to dashboard Cite