Effects of Sr doping on the electronic and spin-state properties of infinite-layer nickelates: Nature of holes

Krishna, Jyoti; LaBollita, Harrison; Fumega, Adolfo O.; Pardo, Víctor; Botana, Antía S.

doi:10.1103/physrevb.102.224506

Cited by 40 publications

(26 citation statements)

References 34 publications

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“…The presence of the 5d electrons is consistent with experimental data, which reveal not only metallic behavior but also evidence for negative charge carriers as reflected in the negative Hall coefficient [8, 12, and 13]. However, as the material becomes doped with Sr, the R-5d pockets become depopulated, the Hall coefficient changes sign [8], and the electronic structure becomes more singleband, cuprate-like [39,53].…”

Section: From ∞supporting

confidence: 83%

“…Calculations suggest that it is quite general in these layered nickelates that the Ni 2+ cations in this square-planar environment are non-magnetic. This has been shown by ab initio calculations to be the case also with the Ni 2+ dopants in the RNiO 2 materials [53].…”

Section: The N = 2 Materialssupporting

confidence: 53%

“…From DFT calculations, the charge-transfer energy of Nd 6 Ni 5 O 12 is ∼ 4.0 eV. This reduced energy compared to the undoped infinite-layer material means that the Ni-3d states are not as close in energy to the Nd-5d states, consistent with the presence of a pre-peak in the oxygen K-edge (similar to what happens with Sr-doped NdNiO 2 [53]). As a consequence, the electron pockets arising from the Nd-5d states are significantly smaller than those in the infinite-layer material (see Figure 2).…”

Section: The Superconducting N = 5 Materialsmentioning

confidence: 66%

“…That is, do states [40,[57][58][59][60]. DFT calculations point instead towards a cuprate-like low-spin (S 0) picture due to the large crystalfield splitting of the e g states in a square planar environment [53]. Along these lines, impurity calculations show that in the NiO 2 layers a Zhang-Rice singlet (like in CuO 2 ) is indeed favored upon hole-doping [35].…”

Section: From ∞mentioning

confidence: 99%

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Low Valence Nickelates: Launching the Nickel Age of Superconductivity

et al. 2022

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The discovery of superconductivity in thin films (∼10 nm) of infinite-layer hole-doped NdNiO2 has invigorated the field of high temperature superconductivity research, reviving the debate over contrasting views that nickelates that are isostructural with cuprates are either 1) sisters of the high temperature superconductors, or 2) that differences between nickel and copper at equal band filling should be the focus of attention. Each viewpoint has its merits, and each has its limitations, suggesting that such a simple picture must be superseded by a more holistic comparison of the two classes. Several recent studies have begun this generalization, raising a number of questions without suggesting any consensus. In this paper, we organize the findings of the electronic structures of n-layered NiO2 materials (n = 1 to ∞) to outline (ir)regularities and to make comparisons with cuprates, with the hope that important directions of future research will emerge.

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Section: From ∞supporting

confidence: 83%

Section: The N = 2 Materialssupporting

confidence: 53%

Section: The Superconducting N = 5 Materialsmentioning

confidence: 66%

Section: From ∞mentioning

confidence: 99%

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Low Valence Nickelates: Launching the Nickel Age of Superconductivity

et al. 2022

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“… 95 , 96 Krishna et al. 138 find that from the first-principles calculations of explicit Sr doping in R NiO 2 ( R = La, Nd) supercells, an LS state is favored. From experimental measurements, Rossi et al.…”

Section: Spin Configurations and Magnetic Excitationsmentioning

confidence: 99%

Superconductivity in nickel-based 112 systems

Wen

2022

The Innovation

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Superconductivity has been discovered recently in infinite-layer nickel-based 112 thin films R 1−x A x NiO 2 ( R = La, Nd, Pr and A = Sr, Ca). They are isostructural to the infinite-layer cuprate (Ca,Sr)CuO 2 and are supposed to have a formal Ni 3 d 9 valence, thus providing a new platform to study the unconventional pairing mechanism of high-temperature superconductors. This important discovery immediately triggers a huge amount of innovative scientific curiosity in the field. In this paper, we try to give an overview of the recent research progress on the newly found superconducting nickelate systems, both from experimental and theoretical aspects. We mainly focus on the electronic structures, magnetic excitations, phase diagrams and superconducting gaps, and finally make some open discussions for possible pairing symmetries in Ni-based 112 systems.

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Incommensurate Magnetic Order in Hole‐Doped Infinite‐Layer Nickelate Superconductors due to Competing Magnetic Interactions

Zhang

et al. 2023

Adv Funct Materials

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The discovery of superconductivity in hole‐doped infinite‐layer nickelates has fueled intense research to identify the critical factor responsible for high‐Tc superconductivity. Magnetism and superconductivity are closely entangled, and elucidating the magnetic interactions in hole‐doped nickelates is critical for understanding the pairing mechanism. Here, these calculations based on the generalized Bloch theorem (GBT) and magnetic force theorem (MFT) consistently reveal that hole doping stabilizes an incommensurate (IC) spin state and increases the IC wave vector continuously, in a way strikingly similar to hole‐doped cuprates. Going further, a nonlinear Heisenberg model including first‐neighbor and third‐neighbor in‐plane magnetic interactions is developed. The analytical solutions successfully reproduce GBT and MFT results and reveal that the competition between the two magnetic interactions is the decisive factor for the IC magnetic transition. Eventually, by analyzing the doping‐controlled spin splitting of band and orbital‐contributed exchange interactions, direct links between hole doping, magnetization, exchange constants, and magnetic order are established. This discovery of the IC spin state, new understanding of its electronic origin, and establishment of direct connection with the paring electrons radically change the current understanding of the magnetic properties in hole‐doped NdNiO2 and open new perspectives for the superconducting mechanism in nickelates superconductors.

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Effects of Sr doping on the electronic and spin-state properties of infinite-layer nickelates: Nature of holes

Cited by 40 publications

References 34 publications

Low Valence Nickelates: Launching the Nickel Age of Superconductivity

Low Valence Nickelates: Launching the Nickel Age of Superconductivity

Superconductivity in nickel-based 112 systems

Incommensurate Magnetic Order in Hole‐Doped Infinite‐Layer Nickelate Superconductors due to Competing Magnetic Interactions

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