Model Construction and a Possibility of Cupratelike Pairing in a New 
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 Nickelate Superconductor 
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Sakakibara, Hirofumi; Usui, Hidetomo; Suzuki, Katsuhiro; Kotani, Takao; Aoki, Hideo; Kuroki, Kazuhiko

doi:10.1103/physrevlett.125.077003

Cited by 193 publications

(119 citation statements)

References 55 publications

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“…We find the on-site potential U for LaNiO 2 and NdNiO 2 to be almost the same and very close to values obtained for CaCuO 2 and La 2 CuO 4 , suggesting strong electron interactions in nickelates. Note that these estimated U values are also consistent with recent works [23,49]. The behavior of J H is more subtle.…”

Section: Comparisons With Cupratessupporting

confidence: 91%

f-Electron and Magnetic Ordering Effects in Nickelates LaNiO2 and NdNiO2: Remarkable Role of The Cuprate-Like 3dx2-y2 Band

Sun

Zhang

Singh

et al. 2020

Preprint

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Recent discovery of superconductivity in the doped infinite-layer nickelates has renewed interest in understanding the nature of high-temperature superconductivity more generally. The low-energy electronic structure of the parent compound NdNiO2, the role of electronic correlations in driving superconductivity, and the possible relationship betweeen the cuprates and the nickelates are still open questions. Here, by comparing LaNiO2 and NdNiO2 systematically within a parameter free density functional framework, all-electron first-principles framework, we reveal the role Nd 4f-electrons in shaping the ground state of pristine NdNiO2. Strong similarities are found between the electronic structures of LaNiO2 and NdNiO2, except for the effects of the 4f-electrons. Hybridization between the Nd 4f and Ni 3d orbitals is shown to significantly modify the Fermi surfaces of various magnetic states. In contrast, the competition between the magnetically ordered phases depends mainly on the gaps in the Ni dx2-y2 band, so that the ground state in LaNiO2 and NdNiO2 turns out to be striking similarity to that of the cuprates. The d - p band-splitting is found to be much larger while the intralayer 3d ion-exchange coupling is smaller in the nickelates compared to the cuprates. Our estimated value of the on-site Hubbard U is similar to that in the cuprates, but the value of the Hund's coupling JH is found to be sensitive to the Nd magnetic moment. The exchange coupling J in NdNiO2 is only half as large as in the curpates, which may explain why Tc in the nickelates is half as large as the cuprates.

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Section: Comparisons With Cupratessupporting

confidence: 91%

f-Electron and Magnetic Ordering Effects in Nickelates LaNiO2 and NdNiO2: Remarkable Role of The Cuprate-Like 3dx2-y2 Band

Sun

Zhang

Singh

et al. 2020

Preprint

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“…In this parameter regime, we find that the s wave strongly dominates over the d wave. The maximum value of the s-wave λ is as large as 0.6, which is close to the value obtained for HgBa 2 CuO 4 , a superconductor with T c 100 K [67].…”

Section: Dependence On the Level Offset Between The Two Orbitalssupporting

confidence: 84%

Superconducting mechanism for the cuprate Ba2CuO3+δ based on a multiorbital Lieb lattice model

Yamazaki

Ochi

Ogura

et al. 2020

Phys. Rev. Research

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For the recently discovered cuprate superconductor Ba 2 CuO 3+δ , we propose a lattice structure which resembles the model considered by Lieb to represent the vastly oxygen-deficient material. We first investigate the stability of the Lieb-lattice structure and then construct a multiorbital Hubbard model based on first-principles calculation. By applying the fluctuation-exchange approximation to the model and solving the linearized Eliashberg equation, we show that s-wave and d-wave pairings closely compete with each other and, more interestingly, that the intraorbital and interorbital pairings coexist. We further show that if the energy of the d 3z 2 −r 2 band is raised to make it "incipient" with the lower edge of the band close to the Fermi level within a realistic band filling regime, s±-wave superconductivity is strongly enhanced. We reveal an intriguing relation between the Lieb model and the two-orbital model for the usual K 2 NiF 4 structure where a close competition between sand d-wave pairings is known to occur. The enhanced superconductivity in the present model is further shown to be related to an enhancement found previously in the bilayer Hubbard model with an incipient band.

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“…In the GGA + U calculations, for the Nd ions, the Hubbard U Nd f = 8.0 eV and the Hund's exchange coupling J Nd f = 1.0 eV are fixed in all calculations, which provide the S = 3 2 Nd 3+ spin state [17]. The total angular momentum J = 9 2 gives a correspondingly large total magnetic moment. We varied U Ni d in the range of 0-5 eV, to study correlation effects up to the value that is reasonable for Ni ions in a conducting oxide, and with fixed J Ni d = 0.7 eV.…”

Section: Overview Of Methodsmentioning

confidence: 99%

“…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%

“…Undoped NNO is conducting; CCO is insulating; CCO orders antiferromagnetically, whereas no signature of order is seen in NNO (and its isoelectronic but nonsuperconducting sister LaNiO 2 (LNO) [28][29][30][31]) and there is no sign of heavy-fermion screening of Ni moments. CCO and NNO have a common d 9 (formal) configuration (one hole) on the transition metal ion, however, NNO persists as (poorly) conducting to low temperature. Central differences include positioning of metal 3d levels relative to O 2p levels that are substantially different in the two compounds [18], the presence of Nd 5d character at the Fermi level [16,17], and the interesting effects of Nd 4 f character in the magnetic system [17].…”

Section: Introductionmentioning

confidence: 99%

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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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Model Construction and a Possibility of Cupratelike Pairing in a New d9 Nickelate Superconductor (Nd,Sr)NiO

Cited by 193 publications

References 55 publications

f-Electron and Magnetic Ordering Effects in Nickelates LaNiO2 and NdNiO2: Remarkable Role of The Cuprate-Like 3dx2-y2 Band

f-Electron and Magnetic Ordering Effects in Nickelates LaNiO2 and NdNiO2: Remarkable Role of The Cuprate-Like 3dx2-y2 Band

Superconducting mechanism for the cuprate Ba2CuO3+δ based on a multiorbital Lieb lattice model

Fluctuation-frustrated flat band instabilities in NdNiO2

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